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 beirut.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-nvt.conf TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE ../1-2-sphere/ubq_ws_eq.restart.xsc 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: VELOCITY FILE ../1-2-sphere/ubq_ws_eq.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 ubq-nvt.dcd Info: DCD FREQUENCY 50 Info: DCD FIRST STEP 50 Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME ubq-nvt Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME ubq-nvt.restart Info: RESTART FREQUENCY 50 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 50 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 50 Info: SPHERICAL BOUNDARY CONDITIONS ACTIVE Info: RADIUS #1 26 Info: FORCE CONSTANT #1 10 Info: EXPONENT #1 2 Info: SPHERE BOUNDARY CENTER(30.3082, 28.805, 15.354) Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 5 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS 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 1192656685 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ../common/ubq_ws.pdb Info: STRUCTURE FILE ../common/ubq_ws.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: BINARY COORDINATES ../1-2-sphere/ubq_ws_eq.restart.coor 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: 6682 ATOMS Info: 4871 BONDS Info: 4074 ANGLES Info: 3293 DIHEDRALS Info: 204 IMPROPERS Info: 74 CROSSTERMS Info: 0 EXCLUSIONS Info: 6080 RIGID BONDS Info: 13966 DEGREES OF FREEDOM Info: 2419 HYDROGEN GROUPS Info: TOTAL MASS = 41298.8 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 3 BY 3 BY 3 Info: REMOVING COM VELOCITY 0.00457794 0.0649365 -0.0928829 Info: LARGEST PATCH (16) HAS 468 ATOMS Info: CREATING 458 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 458 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 8044 kB of memory in use. Info: Finished startup with 11632 kB of memory in use. TCL: Running for 100000 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: 0 273.6364 707.9287 314.4623 51.9955 -22919.9872 1648.4841 4.7921 0.0000 4382.0264 -15536.6616 315.7863 -15517.6644 -15517.6644 315.7863 PRESSURE: 50 0 0 0 0 0 0 0 0 0 GPRESSURE: 50 0 0 0 0 0 0 0 0 0 PRESSAVG: 50 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.0970785 s/step 0.561797 days/ns 22480 kB memory ENERGY: 50 266.0673 740.8513 318.1013 41.4373 -22788.8351 1567.9421 3.8237 0.0000 4334.3116 -15516.3005 312.3478 -15496.8576 -15500.1589 311.8269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 50 WRITING COORDINATES TO RESTART FILE AT STEP 50 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50 FINISHED WRITING RESTART VELOCITIES 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 0.0986076 s/step 0.570646 days/ns 23312 kB memory ENERGY: 100 252.1975 758.5153 312.1789 49.0455 -22881.6165 1685.4066 4.2865 0.0000 4333.1109 -15486.8753 312.2613 -15467.3118 -15470.4607 312.9040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100 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 PRESSURE: 150 0 0 0 0 0 0 0 0 0 GPRESSURE: 150 0 0 0 0 0 0 0 0 0 PRESSAVG: 150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.10077 s/step 0.583161 days/ns 23312 kB memory ENERGY: 150 242.7020 741.8381 298.6928 44.4597 -22968.3692 1714.2530 1.5551 0.0000 4400.0031 -15524.8654 317.0818 -15505.5031 -15508.1193 315.9827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 150 WRITING COORDINATES TO DCD FILE AT STEP 150 WRITING COORDINATES TO RESTART FILE AT STEP 150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 150 FINISHED WRITING RESTART VELOCITIES 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 0.0990818 s/step 0.57339 days/ns 23312 kB memory ENERGY: 200 231.8199 720.8789 307.5146 40.4662 -22865.1438 1618.6479 4.6533 0.0000 4365.0215 -15576.1416 314.5609 -15557.0821 -15559.2685 314.0292 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 PRESSURE: 250 0 0 0 0 0 0 0 0 0 GPRESSURE: 250 0 0 0 0 0 0 0 0 0 PRESSAVG: 250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0980873 s/step 0.567635 days/ns 23312 kB memory ENERGY: 250 250.9854 730.2490 326.5843 43.8050 -22859.0407 1656.4318 8.0054 0.0000 4282.8924 -15560.0873 308.6423 -15541.4348 -15541.5291 313.4315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250 WRITING COORDINATES TO DCD FILE AT STEP 250 WRITING COORDINATES TO RESTART FILE AT STEP 250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 250 FINISHED WRITING RESTART VELOCITIES 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 0.0989167 s/step 0.572435 days/ns 23356 kB memory ENERGY: 300 247.5502 705.5546 316.4258 38.6958 -22760.9369 1594.9041 4.4217 0.0000 4282.6974 -15570.6872 308.6283 -15551.8032 -15553.6250 312.6759 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 PRESSURE: 350 0 0 0 0 0 0 0 0 0 GPRESSURE: 350 0 0 0 0 0 0 0 0 0 PRESSAVG: 350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350 0 0 0 0 0 0 0 0 0 ENERGY: 350 229.0715 715.7320 316.3186 39.4587 -22721.0614 1540.1800 2.9992 0.0000 4362.3135 -15514.9878 314.3657 -15497.8587 -15495.3520 308.1888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 350 WRITING COORDINATES TO DCD FILE AT STEP 350 WRITING COORDINATES TO RESTART FILE AT STEP 350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 350 FINISHED WRITING RESTART VELOCITIES 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: 400 248.3831 723.7101 323.0289 42.9757 -22776.3097 1655.3755 5.7055 0.0000 4275.8750 -15501.2559 308.1366 -15482.4903 -15483.5781 312.8086 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 PRESSURE: 450 0 0 0 0 0 0 0 0 0 GPRESSURE: 450 0 0 0 0 0 0 0 0 0 PRESSAVG: 450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450 0 0 0 0 0 0 0 0 0 ENERGY: 450 257.1787 711.3026 323.8074 46.6628 -22775.4364 1639.8468 3.5055 0.0000 4245.0344 -15548.0981 305.9141 -15529.2965 -15530.3159 309.8579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 450 WRITING COORDINATES TO DCD FILE AT STEP 450 WRITING COORDINATES TO RESTART FILE AT STEP 450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 450 FINISHED WRITING RESTART VELOCITIES 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 TIMING: 500 CPU: 48.2277, 0.0961074/step Wall: 50.1605, 0.0997806/step, 2.75783 hours remaining, 23480 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 500 246.8346 742.1562 319.3860 46.3233 -22819.7877 1604.5386 3.9584 0.0000 4271.7420 -15584.8487 307.8388 -15566.9204 -15565.2399 309.0605 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 PRESSURE: 550 0 0 0 0 0 0 0 0 0 GPRESSURE: 550 0 0 0 0 0 0 0 0 0 PRESSAVG: 550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 550 0 0 0 0 0 0 0 0 0 ENERGY: 550 235.0132 699.3896 296.4104 50.8834 -22886.6512 1622.1441 9.0396 0.0000 4417.7303 -15556.0405 318.3593 -15538.7591 -15534.5181 312.3389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 550 WRITING COORDINATES TO DCD FILE AT STEP 550 WRITING COORDINATES TO RESTART FILE AT STEP 550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 550 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: 600 216.2806 726.4456 311.1794 38.1071 -22957.8306 1669.7630 4.0854 0.0000 4315.2155 -15676.7539 310.9717 -15658.6349 -15657.1076 310.8743 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 PRESSURE: 650 0 0 0 0 0 0 0 0 0 GPRESSURE: 650 0 0 0 0 0 0 0 0 0 PRESSAVG: 650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 650 0 0 0 0 0 0 0 0 0 ENERGY: 650 246.1789 733.0103 297.7049 42.7287 -22880.8633 1636.8548 2.1052 0.0000 4259.0971 -15663.1833 306.9276 -15643.3884 -15648.7145 309.8646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 650 WRITING COORDINATES TO DCD FILE AT STEP 650 WRITING COORDINATES TO RESTART FILE AT STEP 650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 650 FINISHED WRITING RESTART VELOCITIES 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: 700 232.8281 748.1542 307.8289 46.1027 -22980.1533 1624.2829 4.8331 0.0000 4372.3659 -15643.7574 315.0902 -15622.7017 -15632.3446 309.9247 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 PRESSURE: 750 0 0 0 0 0 0 0 0 0 GPRESSURE: 750 0 0 0 0 0 0 0 0 0 PRESSAVG: 750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 750 0 0 0 0 0 0 0 0 0 ENERGY: 750 240.1075 717.8621 328.4639 43.3662 -23054.4508 1721.2374 2.2155 0.0000 4270.6357 -15730.5626 307.7591 -15713.6008 -15706.1271 311.4566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 750 WRITING COORDINATES TO DCD FILE AT STEP 750 WRITING COORDINATES TO RESTART FILE AT STEP 750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 750 FINISHED WRITING RESTART VELOCITIES 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: 800 238.7272 726.9241 314.3790 43.2182 -22938.9397 1664.3479 4.0267 0.0000 4191.7406 -15755.5760 302.0736 -15738.3571 -15731.5054 305.2698 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 PRESSURE: 850 0 0 0 0 0 0 0 0 0 GPRESSURE: 850 0 0 0 0 0 0 0 0 0 PRESSAVG: 850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 850 0 0 0 0 0 0 0 0 0 ENERGY: 850 236.7261 773.1961 318.2274 44.5499 -23098.1846 1724.7607 4.2626 0.0000 4319.3035 -15677.1581 311.2663 -15657.3560 -15661.6234 307.2246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 850 WRITING COORDINATES TO DCD FILE AT STEP 850 WRITING COORDINATES TO RESTART FILE AT STEP 850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 850 FINISHED WRITING RESTART VELOCITIES 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: 900 211.5597 752.1028 299.0227 44.9381 -23039.0338 1725.3445 5.5311 0.0000 4246.5905 -15753.9444 306.0263 -15734.8645 -15734.6496 311.9768 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 PRESSURE: 950 0 0 0 0 0 0 0 0 0 GPRESSURE: 950 0 0 0 0 0 0 0 0 0 PRESSAVG: 950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 950 0 0 0 0 0 0 0 0 0 ENERGY: 950 249.6832 714.7165 324.1768 46.7292 -23156.4693 1762.2321 3.0326 0.0000 4385.1653 -15670.7335 316.0125 -15651.4169 -15655.0132 311.1804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 950 WRITING COORDINATES TO DCD FILE AT STEP 950 WRITING COORDINATES TO RESTART FILE AT STEP 950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 950 FINISHED WRITING RESTART VELOCITIES 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: 96.1754, 0.0958954/step Wall: 99.3747, 0.0984283/step, 2.70678 hours remaining, 23608 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1000 246.3184 746.2759 324.7144 35.6602 -22885.3276 1533.0682 6.2906 0.0000 4332.9262 -15660.0736 312.2480 -15643.5765 -15635.6868 311.5607 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: 1050 0 0 0 0 0 0 0 0 0 GPRESSURE: 1050 0 0 0 0 0 0 0 0 0 PRESSAVG: 1050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1050 0 0 0 0 0 0 0 0 0 ENERGY: 1050 232.5711 755.6200 306.4297 40.2867 -22837.2287 1619.5592 1.4191 0.0000 4245.8064 -15635.5366 305.9698 -15617.7239 -15614.7987 307.2476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1050 WRITING COORDINATES TO DCD FILE AT STEP 1050 WRITING COORDINATES TO RESTART FILE AT STEP 1050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1050 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 281.6770 709.0796 321.2776 47.5573 -23005.6423 1676.4211 2.9034 0.0000 4307.1489 -15659.5773 310.3904 -15640.1724 -15642.8554 311.9348 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 PRESSURE: 1150 0 0 0 0 0 0 0 0 0 GPRESSURE: 1150 0 0 0 0 0 0 0 0 0 PRESSAVG: 1150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1150 0 0 0 0 0 0 0 0 0 ENERGY: 1150 228.6238 738.0267 307.1136 45.6079 -22963.5025 1644.9458 7.6688 0.0000 4333.1014 -15658.4144 312.2606 -15639.5024 -15639.6561 312.7902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1150 WRITING COORDINATES TO DCD FILE AT STEP 1150 WRITING COORDINATES TO RESTART FILE AT STEP 1150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1150 FINISHED WRITING RESTART VELOCITIES 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 261.7475 701.9442 333.0610 46.5053 -22904.5120 1630.5986 9.2699 0.0000 4326.1151 -15595.2704 311.7571 -15577.9916 -15572.9105 310.8173 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 PRESSURE: 1250 0 0 0 0 0 0 0 0 0 GPRESSURE: 1250 0 0 0 0 0 0 0 0 0 PRESSAVG: 1250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1250 0 0 0 0 0 0 0 0 0 ENERGY: 1250 248.3018 722.2251 322.6008 49.3033 -22853.6543 1624.8678 2.5737 0.0000 4300.3288 -15583.4530 309.8989 -15566.4060 -15559.6805 310.7094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1250 WRITING COORDINATES TO DCD FILE AT STEP 1250 WRITING COORDINATES TO RESTART FILE AT STEP 1250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1250 FINISHED WRITING RESTART VELOCITIES 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 230.9261 740.8342 307.8457 48.3289 -22920.2650 1695.8548 3.3070 0.0000 4295.8048 -15597.3637 309.5729 -15578.5183 -15579.2094 314.3668 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 PRESSURE: 1350 0 0 0 0 0 0 0 0 0 GPRESSURE: 1350 0 0 0 0 0 0 0 0 0 PRESSAVG: 1350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1350 0 0 0 0 0 0 0 0 0 ENERGY: 1350 225.6220 739.2645 317.5252 38.5502 -22959.1334 1664.4543 2.9670 0.0000 4323.0955 -15647.6547 311.5395 -15628.6747 -15629.8399 312.7248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1350 WRITING COORDINATES TO DCD FILE AT STEP 1350 WRITING COORDINATES TO RESTART FILE AT STEP 1350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1350 FINISHED WRITING RESTART VELOCITIES 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 238.6930 739.3974 313.5131 46.6065 -22956.9105 1659.3139 2.5036 0.0000 4377.9075 -15578.9754 315.4895 -15562.8844 -15554.6662 312.3481 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 PRESSURE: 1450 0 0 0 0 0 0 0 0 0 GPRESSURE: 1450 0 0 0 0 0 0 0 0 0 PRESSAVG: 1450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1450 0 0 0 0 0 0 0 0 0 ENERGY: 1450 234.4694 712.7300 307.4791 40.2816 -22814.6962 1666.8915 3.8589 0.0000 4331.1130 -15517.8726 312.1173 -15499.3931 -15499.2641 315.8363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1450 WRITING COORDINATES TO DCD FILE AT STEP 1450 WRITING COORDINATES TO RESTART FILE AT STEP 1450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1450 FINISHED WRITING RESTART VELOCITIES 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 TIMING: 1500 CPU: 144.182, 0.0960134/step Wall: 148.615, 0.0984811/step, 2.69455 hours remaining, 23732 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1500 258.6259 737.7974 300.6211 34.3032 -22721.6249 1549.3094 2.7337 0.0000 4223.5248 -15614.7093 304.3641 -15597.9609 -15590.4567 309.9481 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: 1550 0 0 0 0 0 0 0 0 0 GPRESSURE: 1550 0 0 0 0 0 0 0 0 0 PRESSAVG: 1550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1550 0 0 0 0 0 0 0 0 0 ENERGY: 1550 243.9973 715.0318 301.7886 45.4279 -22844.6048 1640.0735 3.8509 0.0000 4309.5749 -15584.8600 310.5652 -15566.4619 -15565.3081 310.1957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1550 WRITING COORDINATES TO DCD FILE AT STEP 1550 WRITING COORDINATES TO RESTART FILE AT STEP 1550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1550 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 240.4285 722.3073 320.2658 54.5070 -22854.2649 1624.1556 4.0348 0.0000 4346.0482 -15542.5178 313.1936 -15524.8777 -15520.4998 313.0630 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 PRESSURE: 1650 0 0 0 0 0 0 0 0 0 GPRESSURE: 1650 0 0 0 0 0 0 0 0 0 PRESSAVG: 1650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1650 0 0 0 0 0 0 0 0 0 ENERGY: 1650 253.6749 716.8997 302.1134 42.9746 -22876.5528 1583.2446 2.3571 0.0000 4367.8395 -15607.4490 314.7640 -15588.2148 -15590.1061 311.9669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1650 WRITING COORDINATES TO DCD FILE AT STEP 1650 WRITING COORDINATES TO RESTART FILE AT STEP 1650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1650 FINISHED WRITING RESTART VELOCITIES 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 244.3819 709.9123 306.5809 43.7225 -22970.0268 1712.9257 2.2898 0.0000 4266.8243 -15683.3894 307.4844 -15666.3703 -15659.0575 310.0131 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 PRESSURE: 1750 0 0 0 0 0 0 0 0 0 GPRESSURE: 1750 0 0 0 0 0 0 0 0 0 PRESSAVG: 1750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1750 0 0 0 0 0 0 0 0 0 ENERGY: 1750 234.9339 703.4793 316.7302 42.9708 -22877.1120 1537.4050 7.3600 0.0000 4353.6638 -15680.5690 313.7424 -15661.4818 -15663.4984 308.1980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1750 WRITING COORDINATES TO DCD FILE AT STEP 1750 WRITING COORDINATES TO RESTART FILE AT STEP 1750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1750 FINISHED WRITING RESTART VELOCITIES 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 222.6811 719.1337 323.0795 42.2303 -22883.0829 1554.7196 8.6361 0.0000 4304.2320 -15708.3707 310.1802 -15689.8541 -15690.5964 307.7853 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 PRESSURE: 1850 0 0 0 0 0 0 0 0 0 GPRESSURE: 1850 0 0 0 0 0 0 0 0 0 PRESSAVG: 1850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1850 0 0 0 0 0 0 0 0 0 ENERGY: 1850 255.9287 689.9319 321.8205 39.9690 -22975.6762 1710.8832 6.0894 0.0000 4292.2259 -15658.8277 309.3150 -15642.4306 -15635.3679 308.1919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1850 WRITING COORDINATES TO DCD FILE AT STEP 1850 WRITING COORDINATES TO RESTART FILE AT STEP 1850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1850 FINISHED WRITING RESTART VELOCITIES 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 259.8804 730.8444 300.8972 40.2239 -22933.3922 1558.5727 2.3338 0.0000 4313.8922 -15726.7477 310.8763 -15708.6226 -15708.2171 310.1816 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 PRESSURE: 1950 0 0 0 0 0 0 0 0 0 GPRESSURE: 1950 0 0 0 0 0 0 0 0 0 PRESSAVG: 1950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1950 0 0 0 0 0 0 0 0 0 ENERGY: 1950 230.0678 766.4382 302.8209 39.4617 -22984.3417 1682.8269 7.3809 0.0000 4279.8024 -15675.5428 308.4197 -15658.6445 -15653.7515 309.9924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1950 WRITING COORDINATES TO DCD FILE AT STEP 1950 WRITING COORDINATES TO RESTART FILE AT STEP 1950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1950 FINISHED WRITING RESTART VELOCITIES 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: 192.02, 0.0956755/step Wall: 197.849, 0.098468/step, 2.68052 hours remaining, 23772 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 2000 254.2656 720.9606 321.6004 38.8312 -22888.5261 1581.1741 6.4652 0.0000 4239.0250 -15726.2039 305.4811 -15708.5993 -15705.3860 308.8271 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: 2050 0 0 0 0 0 0 0 0 0 GPRESSURE: 2050 0 0 0 0 0 0 0 0 0 PRESSAVG: 2050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2050 0 0 0 0 0 0 0 0 0 ENERGY: 2050 233.6606 654.0794 320.8863 42.7077 -23029.9951 1715.1436 3.7667 0.0000 4279.5478 -15780.2029 308.4013 -15762.2065 -15759.7161 307.1944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2050 WRITING COORDINATES TO DCD FILE AT STEP 2050 WRITING COORDINATES TO RESTART FILE AT STEP 2050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2050 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 256.3726 720.7151 321.8766 43.7931 -23137.8404 1731.2909 1.1057 0.0000 4261.6157 -15801.0706 307.1091 -15782.3613 -15782.5933 308.7224 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 PRESSURE: 2150 0 0 0 0 0 0 0 0 0 GPRESSURE: 2150 0 0 0 0 0 0 0 0 0 PRESSAVG: 2150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2150 0 0 0 0 0 0 0 0 0 ENERGY: 2150 248.7159 708.6944 310.2937 43.0691 -23057.3216 1649.3134 5.2830 0.0000 4238.0468 -15853.9052 305.4106 -15835.4848 -15834.0296 307.3626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2150 WRITING COORDINATES TO DCD FILE AT STEP 2150 WRITING COORDINATES TO RESTART FILE AT STEP 2150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2150 FINISHED WRITING RESTART VELOCITIES 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 241.6528 756.6083 315.3775 36.3197 -22902.2507 1482.9718 1.2534 0.0000 4265.9396 -15802.1276 307.4207 -15784.3962 -15781.7105 304.9314 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 PRESSURE: 2250 0 0 0 0 0 0 0 0 0 GPRESSURE: 2250 0 0 0 0 0 0 0 0 0 PRESSAVG: 2250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2250 0 0 0 0 0 0 0 0 0 ENERGY: 2250 247.9713 736.8779 314.7932 38.9257 -23024.2180 1649.3231 1.0859 0.0000 4289.2114 -15746.0297 309.0977 -15729.1060 -15724.2746 307.3750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2250 WRITING COORDINATES TO DCD FILE AT STEP 2250 WRITING COORDINATES TO RESTART FILE AT STEP 2250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2250 FINISHED WRITING RESTART VELOCITIES 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 252.1467 709.0499 327.0522 49.4920 -23034.9490 1672.6705 2.3733 0.0000 4255.1411 -15767.0232 306.6425 -15748.1833 -15749.2962 307.4856 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 PRESSURE: 2350 0 0 0 0 0 0 0 0 0 GPRESSURE: 2350 0 0 0 0 0 0 0 0 0 PRESSAVG: 2350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2350 0 0 0 0 0 0 0 0 0 ENERGY: 2350 232.6907 733.8547 307.2717 38.5789 -23208.2488 1773.7370 2.1985 0.0000 4290.1629 -15829.7543 309.1663 -15810.7241 -15813.1684 307.9128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2350 WRITING COORDINATES TO DCD FILE AT STEP 2350 WRITING COORDINATES TO RESTART FILE AT STEP 2350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2350 FINISHED WRITING RESTART VELOCITIES 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 245.6983 693.7296 328.9846 38.3872 -23174.5863 1706.5931 4.6933 0.0000 4295.2297 -15861.2704 309.5314 -15843.2438 -15841.4017 309.1796 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 PRESSURE: 2450 0 0 0 0 0 0 0 0 0 GPRESSURE: 2450 0 0 0 0 0 0 0 0 0 PRESSAVG: 2450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2450 0 0 0 0 0 0 0 0 0 ENERGY: 2450 245.8465 734.2498 325.0136 48.1423 -23173.8689 1687.2277 5.0581 0.0000 4231.3130 -15897.0179 304.9253 -15879.9367 -15875.1328 307.2532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2450 WRITING COORDINATES TO DCD FILE AT STEP 2450 WRITING COORDINATES TO RESTART FILE AT STEP 2450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2450 FINISHED WRITING RESTART VELOCITIES 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 TIMING: 2500 CPU: 240.169, 0.0962994/step Wall: 247.552, 0.0994062/step, 2.69225 hours remaining, 23816 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 2500 264.2169 708.1953 316.8862 43.9363 -23180.2235 1691.8279 6.8564 0.0000 4230.9550 -15917.3494 304.8995 -15897.9710 -15902.1324 305.6371 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: 2550 0 0 0 0 0 0 0 0 0 GPRESSURE: 2550 0 0 0 0 0 0 0 0 0 PRESSAVG: 2550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2550 0 0 0 0 0 0 0 0 0 ENERGY: 2550 246.5296 721.8057 327.3557 46.6398 -23273.2892 1795.9058 4.2335 0.0000 4176.8447 -15953.9745 301.0001 -15935.1689 -15935.7774 306.3180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2550 WRITING COORDINATES TO DCD FILE AT STEP 2550 WRITING COORDINATES TO RESTART FILE AT STEP 2550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2550 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 260.5111 725.7299 330.1857 44.2801 -23213.7458 1759.5034 1.7504 0.0000 4137.1123 -15954.6730 298.1368 -15935.1560 -15939.7326 303.2077 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 PRESSURE: 2650 0 0 0 0 0 0 0 0 0 GPRESSURE: 2650 0 0 0 0 0 0 0 0 0 PRESSAVG: 2650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2650 0 0 0 0 0 0 0 0 0 ENERGY: 2650 235.9231 715.6106 306.1923 32.6993 -23303.4668 1804.1271 2.1938 0.0000 4240.5394 -15966.1812 305.5902 -15946.1742 -15953.0389 303.3981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2650 WRITING COORDINATES TO DCD FILE AT STEP 2650 WRITING COORDINATES TO RESTART FILE AT STEP 2650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2650 FINISHED WRITING RESTART VELOCITIES 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 233.1187 721.7272 306.0312 40.2148 -23102.4974 1688.7437 2.8340 0.0000 4122.7186 -15987.1092 297.0996 -15969.0244 -15970.2835 302.3852 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 PRESSURE: 2750 0 0 0 0 0 0 0 0 0 GPRESSURE: 2750 0 0 0 0 0 0 0 0 0 PRESSAVG: 2750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2750 0 0 0 0 0 0 0 0 0 ENERGY: 2750 230.4510 699.6933 298.3643 36.4314 -23177.6872 1694.5385 2.6617 0.0000 4216.5826 -15998.9644 303.8638 -15985.1904 -15968.8612 303.7896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2750 WRITING COORDINATES TO DCD FILE AT STEP 2750 WRITING COORDINATES TO RESTART FILE AT STEP 2750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2750 FINISHED WRITING RESTART VELOCITIES 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 237.3757 685.7822 303.2230 43.7108 -23219.7107 1748.7040 4.3696 0.0000 4258.6200 -15937.9255 306.8932 -15918.2349 -15925.0769 304.1242 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 PRESSURE: 2850 0 0 0 0 0 0 0 0 0 GPRESSURE: 2850 0 0 0 0 0 0 0 0 0 PRESSAVG: 2850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2850 0 0 0 0 0 0 0 0 0 ENERGY: 2850 243.9770 735.0408 296.4943 41.3279 -23287.0878 1793.2602 4.8090 0.0000 4188.3999 -15983.7786 301.8328 -15963.9935 -15970.8731 304.0217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2850 WRITING COORDINATES TO DCD FILE AT STEP 2850 WRITING COORDINATES TO RESTART FILE AT STEP 2850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2850 FINISHED WRITING RESTART VELOCITIES 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 233.0680 704.3409 315.7505 41.5771 -23088.2200 1607.7710 2.9736 0.0000 4237.6405 -15945.0984 305.3813 -15925.4140 -15933.5783 305.8370 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 PRESSURE: 2950 0 0 0 0 0 0 0 0 0 GPRESSURE: 2950 0 0 0 0 0 0 0 0 0 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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 3000 230.7692 718.2736 313.6754 48.6200 -23049.6685 1639.3724 2.7794 0.0000 4337.1026 -15759.0758 312.5489 -15739.8249 -15745.7768 310.0742 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: 3050 0 0 0 0 0 0 0 0 0 GPRESSURE: 3050 0 0 0 0 0 0 0 0 0 PRESSAVG: 3050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3050 0 0 0 0 0 0 0 0 0 ENERGY: 3050 229.1396 745.9482 299.0510 35.9234 -22975.4546 1645.1519 5.8115 0.0000 4316.5720 -15697.8569 311.0694 -15680.2946 -15678.6385 310.0076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3050 WRITING COORDINATES TO DCD FILE AT STEP 3050 WRITING COORDINATES TO RESTART FILE AT STEP 3050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES 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PRESSAVG: 3450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3450 0 0 0 0 0 0 0 0 0 ENERGY: 3450 248.9830 727.8325 312.1395 39.5081 -22943.4272 1651.4252 3.7432 0.0000 4271.2897 -15688.5061 307.8062 -15672.2057 -15666.4705 306.2134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3450 WRITING COORDINATES TO DCD FILE AT STEP 3450 WRITING COORDINATES TO RESTART FILE AT STEP 3450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3450 FINISHED WRITING RESTART VELOCITIES 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 TIMING: 3500 CPU: 336.379, 0.0960094/step Wall: 345.991, 0.0980802/step, 2.62909 hours remaining, 24016 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 3500 253.0207 756.6903 330.8720 50.3762 -23093.7197 1705.0214 4.5688 0.0000 4274.7238 -15718.4464 308.0537 -15698.9076 -15703.5641 309.2547 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: 3550 0 0 0 0 0 0 0 0 0 GPRESSURE: 3550 0 0 0 0 0 0 0 0 0 PRESSAVG: 3550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3550 0 0 0 0 0 0 0 0 0 ENERGY: 3550 255.4416 729.9345 309.4273 47.6458 -23220.6845 1770.1258 3.8244 0.0000 4315.2102 -15789.0749 310.9713 -15768.8177 -15775.2490 312.6400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3550 WRITING COORDINATES TO DCD FILE AT STEP 3550 WRITING COORDINATES TO RESTART FILE AT STEP 3550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3550 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 233.0956 758.7513 296.1673 42.7583 -23039.6619 1623.1359 3.2678 0.0000 4304.1732 -15778.3125 310.1759 -15760.9348 -15756.6786 310.2698 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 PRESSURE: 3650 0 0 0 0 0 0 0 0 0 GPRESSURE: 3650 0 0 0 0 0 0 0 0 0 PRESSAVG: 3650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3650 0 0 0 0 0 0 0 0 0 ENERGY: 3650 242.6116 719.6495 296.7277 42.0731 -23034.7849 1610.7792 4.6112 0.0000 4293.6070 -15824.7256 309.4145 -15807.2836 -15804.9777 307.4178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3650 WRITING COORDINATES TO DCD FILE AT STEP 3650 WRITING COORDINATES TO RESTART FILE AT STEP 3650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3650 FINISHED WRITING RESTART VELOCITIES 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 242.4241 720.5145 320.9392 51.8103 -23020.7421 1659.3600 9.4491 0.0000 4171.0686 -15845.1763 300.5839 -15826.9839 -15826.9308 304.5493 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 PRESSURE: 3750 0 0 0 0 0 0 0 0 0 GPRESSURE: 3750 0 0 0 0 0 0 0 0 0 PRESSAVG: 3750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3750 0 0 0 0 0 0 0 0 0 ENERGY: 3750 253.9850 685.3187 315.2646 35.1389 -23000.8909 1580.1598 5.6412 0.0000 4293.1894 -15832.1931 309.3844 -15812.7026 -15819.1610 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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 4000 240.4582 714.3293 295.8633 34.1152 -22902.9268 1583.4905 4.4621 0.0000 4210.8810 -15819.3272 303.4529 -15801.6590 -15800.7410 303.9557 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: 4050 0 0 0 0 0 0 0 0 0 GPRESSURE: 4050 0 0 0 0 0 0 0 0 0 PRESSAVG: 4050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4050 0 0 0 0 0 0 0 0 0 ENERGY: 4050 213.8590 718.9304 297.7743 39.5362 -22931.0234 1600.7222 1.9287 0.0000 4290.6486 -15767.6241 309.2013 -15749.0771 -15751.0466 306.3605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4050 WRITING COORDINATES TO DCD FILE AT STEP 4050 WRITING COORDINATES TO RESTART FILE AT STEP 4050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4050 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 237.8817 718.7393 299.5601 47.6513 -22907.7547 1575.0065 0.9337 0.0000 4219.3245 -15808.6575 304.0614 -15789.7074 -15791.8703 308.1465 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 PRESSURE: 4150 0 0 0 0 0 0 0 0 0 GPRESSURE: 4150 0 0 0 0 0 0 0 0 0 PRESSAVG: 4150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4150 0 0 0 0 0 0 0 0 0 ENERGY: 4150 226.9553 714.9192 310.1074 37.7105 -23043.9149 1678.3126 4.2765 0.0000 4299.1086 -15772.5247 309.8109 -15754.5394 -15753.6901 307.9037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4150 WRITING COORDINATES TO DCD FILE AT STEP 4150 WRITING COORDINATES TO RESTART FILE AT STEP 4150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4150 FINISHED WRITING RESTART VELOCITIES 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 226.1849 725.9689 315.4946 36.5189 -22994.0830 1678.4286 1.7603 0.0000 4252.5473 -15757.1795 306.4556 -15736.9200 -15744.8285 310.4902 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 PRESSURE: 4250 0 0 0 0 0 0 0 0 0 GPRESSURE: 4250 0 0 0 0 0 0 0 0 0 PRESSAVG: 4250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4250 0 0 0 0 0 0 0 0 0 ENERGY: 4250 241.7418 740.3289 313.0787 43.8154 -23025.9120 1642.7414 1.7113 0.0000 4310.6189 -15731.8755 310.6404 -15711.7038 -15719.5413 310.5871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4250 WRITING COORDINATES TO DCD FILE AT STEP 4250 WRITING COORDINATES TO RESTART FILE AT STEP 4250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4250 FINISHED WRITING RESTART VELOCITIES 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 224.1567 760.0040 296.5653 38.1276 -23009.1424 1667.3879 1.8274 0.0000 4325.8389 -15695.2346 311.7372 -15676.5341 -15678.1221 312.9098 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 PRESSURE: 4350 0 0 0 0 0 0 0 0 0 GPRESSURE: 4350 0 0 0 0 0 0 0 0 0 PRESSAVG: 4350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4350 0 0 0 0 0 0 0 0 0 ENERGY: 4350 219.6819 687.9916 298.1562 36.9364 -23070.3705 1710.2721 5.4775 0.0000 4361.3846 -15750.4702 314.2988 -15732.4694 -15730.8281 312.4775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4350 WRITING COORDINATES TO DCD FILE AT STEP 4350 WRITING COORDINATES TO RESTART FILE AT STEP 4350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4350 FINISHED WRITING RESTART VELOCITIES 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 233.3738 693.6422 297.1944 45.1866 -22993.7444 1618.5464 1.4481 0.0000 4359.8971 -15744.4556 314.1916 -15726.9500 -15724.8559 311.0455 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 PRESSURE: 4450 0 0 0 0 0 0 0 0 0 GPRESSURE: 4450 0 0 0 0 0 0 0 0 0 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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 4500 231.5129 732.6750 316.6100 38.9146 -23046.0948 1672.8416 3.7879 0.0000 4261.2966 -15788.4561 307.0861 -15768.0865 -15777.0473 306.6926 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: 4550 0 0 0 0 0 0 0 0 0 GPRESSURE: 4550 0 0 0 0 0 0 0 0 0 PRESSAVG: 4550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4550 0 0 0 0 0 0 0 0 0 ENERGY: 4550 236.2146 702.5755 305.4201 44.9218 -23002.0782 1619.7822 3.0570 0.0000 4303.5418 -15786.5652 310.1304 -15767.8840 -15770.4685 308.3800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4550 WRITING COORDINATES TO DCD FILE AT STEP 4550 WRITING COORDINATES TO RESTART FILE AT STEP 4550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4550 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 250.4449 711.9928 308.9925 52.9834 -23029.9505 1655.9101 3.0335 0.0000 4283.4751 -15763.1181 308.6843 -15747.7707 -15738.6712 308.2090 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 PRESSURE: 4650 0 0 0 0 0 0 0 0 0 GPRESSURE: 4650 0 0 0 0 0 0 0 0 0 PRESSAVG: 4650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4650 0 0 0 0 0 0 0 0 0 ENERGY: 4650 231.8663 678.1261 323.8684 45.6425 -22952.3238 1669.1638 7.4891 0.0000 4352.2239 -15643.9436 313.6387 -15626.0690 -15625.5678 313.0999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4650 WRITING COORDINATES TO DCD FILE AT STEP 4650 WRITING COORDINATES TO RESTART FILE AT STEP 4650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4650 FINISHED WRITING RESTART VELOCITIES 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 247.0664 755.9655 312.8790 41.9858 -22893.3433 1676.4090 1.7948 0.0000 4263.6058 -15593.6370 307.2525 -15576.2448 -15574.3054 311.2511 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 PRESSURE: 4750 0 0 0 0 0 0 0 0 0 GPRESSURE: 4750 0 0 0 0 0 0 0 0 0 PRESSAVG: 4750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4750 0 0 0 0 0 0 0 0 0 ENERGY: 4750 256.1658 717.1142 306.0767 36.2823 -22817.4297 1590.2989 5.4560 0.0000 4311.0057 -15595.0300 310.6683 -15577.8812 -15574.7253 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45.2393 -22839.9548 1562.3431 4.7425 0.0000 4365.5525 -15624.1095 314.5992 -15606.3508 -15605.9911 309.6846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4850 WRITING COORDINATES TO DCD FILE AT STEP 4850 WRITING COORDINATES TO RESTART FILE AT STEP 4850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4850 FINISHED WRITING RESTART VELOCITIES 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 244.5650 705.6021 321.1105 45.1944 -22913.9350 1634.9150 7.2457 0.0000 4318.8844 -15636.4179 311.2361 -15617.1786 -15620.7784 313.0226 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 PRESSURE: 4950 0 0 0 0 0 0 0 0 0 GPRESSURE: 4950 0 0 0 0 0 0 0 0 0 PRESSAVG: 4950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4950 0 0 0 0 0 0 0 0 0 ENERGY: 4950 229.3055 727.9816 298.2464 45.4511 -23064.5897 1698.3343 4.8541 0.0000 4357.2634 -15703.1534 314.0018 -15684.5557 -15685.8667 312.4479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4950 WRITING COORDINATES TO DCD FILE AT STEP 4950 WRITING COORDINATES TO RESTART FILE AT STEP 4950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4950 FINISHED WRITING RESTART VELOCITIES 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: 481.02, 0.0963953/step Wall: 493.959, 0.09867/step, 2.60379 hours remaining, 24096 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 5000 248.2668 737.0854 298.4087 44.0409 -22934.7271 1616.0802 0.8986 0.0000 4248.8551 -15741.0913 306.1895 -15722.2018 -15724.8591 310.4423 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: 5050 0 0 0 0 0 0 0 0 0 GPRESSURE: 5050 0 0 0 0 0 0 0 0 0 PRESSAVG: 5050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5050 0 0 0 0 0 0 0 0 0 ENERGY: 5050 250.8519 736.5365 307.7480 40.7230 -22950.4670 1620.7794 5.0956 0.0000 4259.0434 -15729.6891 306.9237 -15710.7786 -15713.4764 309.7382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5050 WRITING COORDINATES TO DCD FILE AT STEP 5050 WRITING COORDINATES TO RESTART FILE AT STEP 5050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5050 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 215.9364 754.4941 308.4501 53.1451 -22895.0890 1584.2413 1.1805 0.0000 4256.6745 -15720.9671 306.7530 -15702.7639 -15702.4397 310.0316 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 PRESSURE: 5150 0 0 0 0 0 0 0 0 0 GPRESSURE: 5150 0 0 0 0 0 0 0 0 0 PRESSAVG: 5150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5150 0 0 0 0 0 0 0 0 0 ENERGY: 5150 249.6193 692.7885 290.4874 46.8012 -22851.6626 1611.6278 5.2390 0.0000 4250.8732 -15704.2263 306.3349 -15685.2190 -15688.3231 308.7024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5150 WRITING COORDINATES TO DCD FILE AT STEP 5150 WRITING COORDINATES TO RESTART FILE AT STEP 5150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5150 FINISHED WRITING RESTART VELOCITIES 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 235.2551 710.8815 312.6785 41.3405 -22901.2579 1619.3797 5.3422 0.0000 4327.8390 -15648.5416 311.8814 -15631.7500 -15627.4271 308.9115 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 PRESSURE: 5250 0 0 0 0 0 0 0 0 0 GPRESSURE: 5250 0 0 0 0 0 0 0 0 0 PRESSAVG: 5250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5250 0 0 0 0 0 0 0 0 0 ENERGY: 5250 251.5494 745.3555 310.9220 44.3167 -23000.3622 1703.1456 8.7035 0.0000 4329.9078 -15606.4618 312.0305 -15588.5446 -15586.9916 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42.5471 -22795.6275 1556.6073 4.4289 0.0000 4319.8886 -15624.1719 311.3084 -15606.3859 -15604.7638 314.3201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5350 WRITING COORDINATES TO DCD FILE AT STEP 5350 WRITING COORDINATES TO RESTART FILE AT STEP 5350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5350 FINISHED WRITING RESTART VELOCITIES 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 230.1217 710.9256 304.6570 40.7881 -22818.4727 1642.3611 0.7444 0.0000 4172.4762 -15716.3986 300.6853 -15699.4886 -15694.7213 309.7308 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 PRESSURE: 5450 0 0 0 0 0 0 0 0 0 GPRESSURE: 5450 0 0 0 0 0 0 0 0 0 PRESSAVG: 5450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5450 0 0 0 0 0 0 0 0 0 ENERGY: 5450 235.6289 699.2893 324.5432 39.5077 -22787.8145 1497.4398 4.1609 0.0000 4299.1500 -15688.0947 309.8139 -15669.3857 -15672.1035 309.4878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5450 WRITING COORDINATES TO DCD FILE AT STEP 5450 WRITING COORDINATES TO RESTART FILE AT STEP 5450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5450 FINISHED WRITING RESTART VELOCITIES 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 TIMING: 5500 CPU: 529.22, 0.0963993/step Wall: 543.407, 0.0988957/step, 2.59601 hours remaining, 24140 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 5500 223.6108 742.6262 301.7583 41.3415 -22795.6548 1508.2737 3.8741 0.0000 4262.4110 -15711.7593 307.1664 -15694.3112 -15691.0020 308.3277 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: 5550 0 0 0 0 0 0 0 0 0 GPRESSURE: 5550 0 0 0 0 0 0 0 0 0 PRESSAVG: 5550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5550 0 0 0 0 0 0 0 0 0 ENERGY: 5550 254.1738 729.3981 311.6563 45.3758 -22927.2256 1625.6294 3.4940 0.0000 4259.7994 -15697.6988 306.9782 -15678.6547 -15681.6099 307.6210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5550 WRITING COORDINATES TO DCD FILE AT STEP 5550 WRITING COORDINATES TO RESTART FILE AT STEP 5550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5550 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 230.5759 714.1327 305.6632 46.6788 -22874.2392 1577.1289 4.5425 0.0000 4312.3567 -15683.1606 310.7657 -15665.8536 -15662.5347 310.5706 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 PRESSURE: 5650 0 0 0 0 0 0 0 0 0 GPRESSURE: 5650 0 0 0 0 0 0 0 0 0 PRESSAVG: 5650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5650 0 0 0 0 0 0 0 0 0 ENERGY: 5650 229.3840 710.1895 301.9443 36.9044 -22944.4466 1582.0629 2.3276 0.0000 4304.7562 -15776.8777 310.2179 -15759.5894 -15756.1494 306.6202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5650 WRITING COORDINATES TO DCD FILE AT STEP 5650 WRITING COORDINATES TO RESTART FILE AT STEP 5650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5650 FINISHED WRITING RESTART VELOCITIES 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 195.1406 688.1926 317.4614 41.8859 -22905.1343 1587.4379 6.0270 0.0000 4249.5704 -15819.4185 306.2410 -15802.7010 -15797.7315 305.1957 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 PRESSURE: 5750 0 0 0 0 0 0 0 0 0 GPRESSURE: 5750 0 0 0 0 0 0 0 0 0 PRESSAVG: 5750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5750 0 0 0 0 0 0 0 0 0 ENERGY: 5750 232.5788 693.8545 308.5753 35.7964 -23053.6017 1692.2452 5.2790 0.0000 4311.8290 -15773.4435 310.7276 -15753.0884 -15762.8296 308.1422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5750 WRITING COORDINATES TO DCD FILE AT STEP 5750 WRITING COORDINATES TO RESTART FILE AT STEP 5750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5750 FINISHED WRITING RESTART VELOCITIES 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 237.2820 722.5307 300.2505 48.8961 -22969.0018 1563.8836 5.2216 0.0000 4303.6862 -15787.2510 310.1408 -15769.7237 -15766.2900 310.1410 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 PRESSURE: 5850 0 0 0 0 0 0 0 0 0 GPRESSURE: 5850 0 0 0 0 0 0 0 0 0 PRESSAVG: 5850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5850 0 0 0 0 0 0 0 0 0 ENERGY: 5850 249.5989 749.1022 296.3619 40.7378 -22918.8703 1574.4592 3.9918 0.0000 4307.7289 -15696.8896 310.4322 -15680.1627 -15675.8657 309.4603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5850 WRITING COORDINATES TO DCD FILE AT STEP 5850 WRITING COORDINATES TO RESTART FILE AT STEP 5850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5850 FINISHED WRITING RESTART VELOCITIES 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 263.6943 748.8842 313.7389 42.4795 -22951.2568 1648.8637 3.3773 0.0000 4316.0668 -15614.1520 311.0330 -15594.4690 -15601.0466 310.8084 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 PRESSURE: 5950 0 0 0 0 0 0 0 0 0 GPRESSURE: 5950 0 0 0 0 0 0 0 0 0 PRESSAVG: 5950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5950 0 0 0 0 0 0 0 0 0 ENERGY: 5950 223.5832 728.9726 309.2418 48.2903 -22854.0622 1628.3393 5.8199 0.0000 4243.0029 -15666.8123 305.7677 -15648.9083 -15645.1854 310.2414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5950 WRITING COORDINATES TO DCD FILE AT STEP 5950 WRITING COORDINATES TO RESTART FILE AT STEP 5950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5950 FINISHED WRITING RESTART VELOCITIES 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: 577.449, 0.0964593/step Wall: 592.551, 0.0982873/step, 2.56639 hours remaining, 24140 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 6000 232.8346 718.5250 307.9090 46.8119 -22945.7857 1592.5367 3.3480 0.0000 4370.9357 -15672.8848 314.9871 -15654.0069 -15656.4614 311.3162 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: 6050 0 0 0 0 0 0 0 0 0 GPRESSURE: 6050 0 0 0 0 0 0 0 0 0 PRESSAVG: 6050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6050 0 0 0 0 0 0 0 0 0 ENERGY: 6050 240.1799 715.3454 295.2557 39.8020 -22880.8623 1613.1557 2.4675 0.0000 4321.7869 -15652.8691 311.4452 -15636.1796 -15631.0315 309.9536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6050 WRITING COORDINATES TO DCD FILE AT STEP 6050 WRITING COORDINATES TO RESTART FILE AT STEP 6050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6050 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 224.7151 698.8889 312.9125 43.8961 -22918.1505 1610.0001 2.2887 0.0000 4331.5306 -15693.9186 312.1474 -15674.6801 -15678.7787 310.2293 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 PRESSURE: 6150 0 0 0 0 0 0 0 0 0 GPRESSURE: 6150 0 0 0 0 0 0 0 0 0 PRESSAVG: 6150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6150 0 0 0 0 0 0 0 0 0 ENERGY: 6150 237.8617 714.9812 300.6007 37.9438 -22813.6224 1567.6567 2.9628 0.0000 4284.7122 -15666.9034 308.7735 -15648.2287 -15651.2009 309.7858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6150 WRITING COORDINATES TO DCD FILE AT STEP 6150 WRITING COORDINATES TO RESTART FILE AT STEP 6150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6150 FINISHED WRITING RESTART VELOCITIES 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 244.0332 757.7467 306.2847 42.2987 -22972.2646 1636.0606 2.5611 0.0000 4335.1620 -15648.1176 312.4091 -15630.6726 -15626.9747 307.7177 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 PRESSURE: 6250 0 0 0 0 0 0 0 0 0 GPRESSURE: 6250 0 0 0 0 0 0 0 0 0 PRESSAVG: 6250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6250 0 0 0 0 0 0 0 0 0 ENERGY: 6250 222.3437 724.6104 313.8320 40.0303 -22817.3044 1535.1615 3.9066 0.0000 4304.9472 -15672.4727 310.2317 -15656.5291 -15648.2253 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34.1137 -23011.7212 1722.9579 7.4661 0.0000 4338.3600 -15626.6872 312.6396 -15606.9830 -15611.3129 311.4842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6350 WRITING COORDINATES TO DCD FILE AT STEP 6350 WRITING COORDINATES TO RESTART FILE AT STEP 6350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6350 FINISHED WRITING RESTART VELOCITIES 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 243.3079 720.9960 310.0013 46.7269 -22815.0151 1536.0120 2.8183 0.0000 4375.1008 -15580.0518 315.2873 -15560.6928 -15565.3940 313.0634 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 PRESSURE: 6450 0 0 0 0 0 0 0 0 0 GPRESSURE: 6450 0 0 0 0 0 0 0 0 0 PRESSAVG: 6450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6450 0 0 0 0 0 0 0 0 0 ENERGY: 6450 245.7727 733.5781 303.5253 34.6217 -22830.9074 1591.5151 10.5809 0.0000 4291.4678 -15619.8458 309.2603 -15602.5119 -15599.0893 310.3565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6450 WRITING COORDINATES TO DCD FILE AT STEP 6450 WRITING COORDINATES TO RESTART FILE AT STEP 6450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6450 FINISHED WRITING RESTART VELOCITIES 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 TIMING: 6500 CPU: 625.489, 0.0960794/step Wall: 641.931, 0.09876/step, 2.56502 hours remaining, 24180 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 6500 250.9826 746.9396 301.3667 46.5739 -22890.1025 1628.7955 4.8217 0.0000 4323.5450 -15587.0775 311.5719 -15569.3559 -15567.4381 310.1836 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: 6550 0 0 0 0 0 0 0 0 0 GPRESSURE: 6550 0 0 0 0 0 0 0 0 0 PRESSAVG: 6550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6550 0 0 0 0 0 0 0 0 0 ENERGY: 6550 248.5737 690.4179 303.6053 50.0219 -22840.5626 1534.0325 6.6049 0.0000 4384.6124 -15622.6940 315.9727 -15607.1568 -15595.6436 310.0091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6550 WRITING COORDINATES TO DCD FILE AT STEP 6550 WRITING COORDINATES TO RESTART FILE AT STEP 6550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6550 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 246.2965 725.7635 303.3086 47.9507 -22831.1089 1569.1278 6.6372 0.0000 4353.0650 -15578.9597 313.6993 -15559.9372 -15563.5593 311.7772 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 PRESSURE: 6650 0 0 0 0 0 0 0 0 0 GPRESSURE: 6650 0 0 0 0 0 0 0 0 0 PRESSAVG: 6650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6650 0 0 0 0 0 0 0 0 0 ENERGY: 6650 236.6592 738.5691 301.0228 47.5931 -22745.7289 1556.7584 7.9071 0.0000 4281.2381 -15575.9812 308.5231 -15557.2184 -15559.3441 311.4720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6650 WRITING COORDINATES TO DCD FILE AT STEP 6650 WRITING COORDINATES TO RESTART FILE AT STEP 6650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6650 FINISHED WRITING RESTART VELOCITIES 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 237.9780 702.0707 297.9620 45.2706 -22748.9018 1580.7361 4.7867 0.0000 4289.4805 -15590.6173 309.1171 -15574.2406 -15565.7184 312.1483 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 PRESSURE: 6750 0 0 0 0 0 0 0 0 0 GPRESSURE: 6750 0 0 0 0 0 0 0 0 0 PRESSAVG: 6750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6750 0 0 0 0 0 0 0 0 0 ENERGY: 6750 234.9237 729.5128 315.5403 42.5900 -22789.5018 1572.8631 6.4373 0.0000 4303.9889 -15583.6457 310.1626 -15563.9140 -15568.1022 314.2576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6750 WRITING COORDINATES TO DCD FILE AT STEP 6750 WRITING COORDINATES TO RESTART FILE AT STEP 6750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6750 FINISHED WRITING RESTART VELOCITIES 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 241.7480 704.9157 323.1116 44.5938 -22755.1393 1505.3527 6.7445 0.0000 4357.1943 -15571.4789 313.9968 -15552.1023 -15555.6238 311.3769 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 PRESSURE: 6850 0 0 0 0 0 0 0 0 0 GPRESSURE: 6850 0 0 0 0 0 0 0 0 0 PRESSAVG: 6850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6850 0 0 0 0 0 0 0 0 0 ENERGY: 6850 230.1529 758.0418 317.6300 48.4985 -22792.8482 1549.8279 7.8226 0.0000 4304.8349 -15576.0396 310.2236 -15555.2509 -15565.2044 312.7671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6850 WRITING COORDINATES TO DCD FILE AT STEP 6850 WRITING COORDINATES TO RESTART FILE AT STEP 6850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6850 FINISHED WRITING RESTART VELOCITIES 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 233.4501 732.9898 314.1158 41.7504 -22747.9032 1594.8214 2.5470 0.0000 4229.9788 -15598.2500 304.8292 -15578.9685 -15582.8998 310.4187 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 PRESSURE: 6950 0 0 0 0 0 0 0 0 0 GPRESSURE: 6950 0 0 0 0 0 0 0 0 0 PRESSAVG: 6950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6950 0 0 0 0 0 0 0 0 0 ENERGY: 6950 235.7475 689.9997 321.7024 45.0814 -22938.5985 1743.1809 2.8005 0.0000 4327.3732 -15572.7129 311.8478 -15555.5807 -15551.3244 310.7413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6950 WRITING COORDINATES TO DCD FILE AT STEP 6950 WRITING COORDINATES TO RESTART FILE AT STEP 6950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6950 FINISHED WRITING RESTART VELOCITIES 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: 673.915, 0.0968513/step Wall: 691.251, 0.0986396/step, 2.54819 hours remaining, 24216 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 7000 235.6936 687.4708 311.7993 38.9251 -22800.6345 1650.3331 1.9587 0.0000 4295.8176 -15578.6363 309.5738 -15560.3776 -15560.3122 311.8321 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: 7050 0 0 0 0 0 0 0 0 0 GPRESSURE: 7050 0 0 0 0 0 0 0 0 0 PRESSAVG: 7050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7050 0 0 0 0 0 0 0 0 0 ENERGY: 7050 229.4687 710.6111 299.0301 42.3195 -22815.7322 1616.9726 7.9702 0.0000 4357.6575 -15551.7026 314.0302 -15532.5261 -15536.1562 311.9724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7050 WRITING COORDINATES TO DCD FILE AT STEP 7050 WRITING COORDINATES TO RESTART FILE AT STEP 7050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7050 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 248.1962 724.4793 306.6396 36.8029 -22712.9960 1506.0572 4.2878 0.0000 4342.2937 -15544.2392 312.9230 -15526.1786 -15525.7688 313.2700 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 PRESSURE: 7150 0 0 0 0 0 0 0 0 0 GPRESSURE: 7150 0 0 0 0 0 0 0 0 0 PRESSAVG: 7150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7150 0 0 0 0 0 0 0 0 0 ENERGY: 7150 247.7958 673.7879 314.4375 46.2063 -22823.3205 1618.2396 9.7807 0.0000 4314.8720 -15598.2007 310.9469 -15581.8379 -15574.6370 310.0907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7150 WRITING COORDINATES TO DCD FILE AT STEP 7150 WRITING COORDINATES TO RESTART FILE AT STEP 7150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7150 FINISHED WRITING RESTART VELOCITIES 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 224.4803 719.4430 296.8421 39.4212 -22700.7121 1477.3511 9.5445 0.0000 4370.9214 -15562.7086 314.9861 -15547.6223 -15537.5725 309.7145 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 PRESSURE: 7250 0 0 0 0 0 0 0 0 0 GPRESSURE: 7250 0 0 0 0 0 0 0 0 0 PRESSAVG: 7250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7250 0 0 0 0 0 0 0 0 0 ENERGY: 7250 241.3723 711.9820 323.7804 48.5078 -22763.9547 1517.1355 3.4027 0.0000 4313.9267 -15603.8471 310.8788 -15584.5341 -15588.8148 310.5604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7250 WRITING COORDINATES TO DCD FILE AT STEP 7250 WRITING COORDINATES TO RESTART FILE AT STEP 7250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7250 FINISHED WRITING RESTART VELOCITIES 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 233.4873 700.5603 315.5613 49.6115 -22962.4483 1680.5997 8.9834 0.0000 4392.0152 -15581.6297 316.5062 -15564.0832 -15561.9735 312.0626 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 PRESSURE: 7350 0 0 0 0 0 0 0 0 0 GPRESSURE: 7350 0 0 0 0 0 0 0 0 0 PRESSAVG: 7350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7350 0 0 0 0 0 0 0 0 0 ENERGY: 7350 237.5773 711.2469 309.5097 39.6428 -22889.8861 1573.2375 4.8298 0.0000 4365.2579 -15648.5843 314.5779 -15631.5852 -15625.9440 312.9898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7350 WRITING COORDINATES TO DCD FILE AT STEP 7350 WRITING COORDINATES TO RESTART FILE AT STEP 7350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7350 FINISHED WRITING RESTART VELOCITIES 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 208.9313 739.4979 304.0255 35.1156 -22832.7297 1647.5104 2.3608 0.0000 4237.5775 -15657.7106 305.3768 -15642.3208 -15632.3100 308.8915 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 PRESSURE: 7450 0 0 0 0 0 0 0 0 0 GPRESSURE: 7450 0 0 0 0 0 0 0 0 0 PRESSAVG: 7450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7450 0 0 0 0 0 0 0 0 0 ENERGY: 7450 209.3328 737.8818 325.6203 46.4981 -22999.0542 1708.0008 3.6648 0.0000 4309.2366 -15658.8188 310.5408 -15641.2050 -15640.0948 309.2142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7450 WRITING COORDINATES TO DCD FILE AT STEP 7450 WRITING COORDINATES TO RESTART FILE AT STEP 7450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7450 FINISHED WRITING RESTART VELOCITIES 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 TIMING: 7500 CPU: 722.543, 0.0972572/step Wall: 740.885, 0.0992696/step, 2.55068 hours remaining, 24216 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 7500 235.6746 721.1405 337.6299 45.7284 -22949.4736 1635.2739 3.0397 0.0000 4362.1094 -15608.8774 314.3510 -15588.9051 -15594.5631 312.1177 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: 7550 0 0 0 0 0 0 0 0 0 GPRESSURE: 7550 0 0 0 0 0 0 0 0 0 PRESSAVG: 7550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7550 0 0 0 0 0 0 0 0 0 ENERGY: 7550 247.9052 765.7848 303.6947 37.5921 -22921.0946 1665.5913 3.3281 0.0000 4256.6402 -15640.5582 306.7505 -15622.2166 -15620.8316 313.7239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7550 WRITING COORDINATES TO DCD FILE AT STEP 7550 WRITING COORDINATES TO RESTART FILE AT STEP 7550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7550 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 226.9358 762.4414 302.3432 44.8420 -22830.8625 1564.4728 3.0585 0.0000 4288.6939 -15638.0749 309.0604 -15619.8053 -15617.9969 311.9985 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 PRESSURE: 7650 0 0 0 0 0 0 0 0 0 GPRESSURE: 7650 0 0 0 0 0 0 0 0 0 PRESSAVG: 7650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7650 0 0 0 0 0 0 0 0 0 ENERGY: 7650 251.0892 745.6076 310.1375 36.6163 -22801.6187 1538.7326 2.8591 0.0000 4324.6980 -15591.8784 311.6550 -15571.2433 -15580.3394 312.3712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7650 WRITING COORDINATES TO DCD FILE AT STEP 7650 WRITING COORDINATES TO RESTART FILE AT STEP 7650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7650 FINISHED WRITING RESTART VELOCITIES 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 244.8561 751.6435 318.1268 39.3265 -22813.4472 1556.7771 2.3638 0.0000 4348.8517 -15551.5016 313.3956 -15534.2675 -15528.9951 311.9407 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 PRESSURE: 7750 0 0 0 0 0 0 0 0 0 GPRESSURE: 7750 0 0 0 0 0 0 0 0 0 PRESSAVG: 7750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7750 0 0 0 0 0 0 0 0 0 ENERGY: 7750 224.2573 729.3075 313.3850 48.7575 -22793.9846 1558.1695 8.1753 0.0000 4318.3500 -15593.5825 311.1976 -15574.7615 -15575.3513 312.1965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7750 WRITING COORDINATES TO DCD FILE AT STEP 7750 WRITING COORDINATES TO RESTART FILE AT STEP 7750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7750 FINISHED WRITING RESTART VELOCITIES 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 219.7246 726.4948 319.6027 45.1451 -22827.6390 1579.4146 6.4885 0.0000 4315.9752 -15614.7935 311.0264 -15595.3970 -15598.9469 311.4193 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 PRESSURE: 7850 0 0 0 0 0 0 0 0 0 GPRESSURE: 7850 0 0 0 0 0 0 0 0 0 PRESSAVG: 7850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7850 0 0 0 0 0 0 0 0 0 ENERGY: 7850 252.9395 749.1842 321.2984 48.0768 -22911.5767 1590.9293 6.5062 0.0000 4243.0567 -15699.5855 305.7716 -15681.1610 -15680.9576 308.7607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7850 WRITING COORDINATES TO DCD FILE AT STEP 7850 WRITING COORDINATES TO RESTART FILE AT STEP 7850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7850 FINISHED WRITING RESTART VELOCITIES 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 235.5082 716.7482 319.0002 46.0924 -22865.9151 1570.9119 8.2462 0.0000 4242.7343 -15726.6737 305.7484 -15708.0946 -15707.5891 309.7969 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 PRESSURE: 7950 0 0 0 0 0 0 0 0 0 GPRESSURE: 7950 0 0 0 0 0 0 0 0 0 PRESSAVG: 7950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7950 0 0 0 0 0 0 0 0 0 ENERGY: 7950 247.5941 723.0583 321.7900 41.0585 -22934.4768 1577.6213 3.0099 0.0000 4329.1655 -15691.1794 311.9770 -15672.5048 -15673.2513 309.6148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7950 WRITING COORDINATES TO DCD FILE AT STEP 7950 WRITING COORDINATES TO RESTART FILE AT STEP 7950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7950 FINISHED WRITING RESTART VELOCITIES 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: 770.658, 0.0962294/step Wall: 789.976, 0.0981816/step, 2.50908 hours remaining, 24216 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 8000 241.2384 743.0040 322.5066 52.8497 -23005.4293 1640.0735 1.5522 0.0000 4358.7356 -15645.4693 314.1079 -15628.4765 -15623.5557 312.1741 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: 8050 0 0 0 0 0 0 0 0 0 GPRESSURE: 8050 0 0 0 0 0 0 0 0 0 PRESSAVG: 8050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8050 0 0 0 0 0 0 0 0 0 ENERGY: 8050 245.7017 761.2807 325.2617 39.0825 -22909.5024 1608.2043 6.3682 0.0000 4322.7175 -15600.8859 311.5123 -15582.0350 -15582.9331 313.6561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8050 WRITING COORDINATES TO DCD FILE AT STEP 8050 WRITING COORDINATES TO RESTART FILE AT STEP 8050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8050 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 206.7343 741.7652 321.7351 45.7095 -22931.9125 1642.3803 4.4673 0.0000 4252.4313 -15716.6896 306.4472 -15696.6337 -15701.2637 312.8849 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 PRESSURE: 8150 0 0 0 0 0 0 0 0 0 GPRESSURE: 8150 0 0 0 0 0 0 0 0 0 PRESSAVG: 8150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8150 0 0 0 0 0 0 0 0 0 ENERGY: 8150 251.5245 759.0137 302.2063 35.7343 -22850.2049 1482.9743 4.6527 0.0000 4256.7106 -15757.3885 306.7556 -15735.3570 -15748.5366 308.0426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8150 WRITING COORDINATES TO DCD FILE AT STEP 8150 WRITING COORDINATES TO RESTART FILE AT STEP 8150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8150 FINISHED WRITING RESTART VELOCITIES 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 239.3140 774.9273 305.2135 39.5218 -22995.8398 1649.2684 4.1049 0.0000 4282.0371 -15701.4527 308.5807 -15683.5055 -15682.8788 306.0968 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 PRESSURE: 8250 0 0 0 0 0 0 0 0 0 GPRESSURE: 8250 0 0 0 0 0 0 0 0 0 PRESSAVG: 8250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8250 0 0 0 0 0 0 0 0 0 ENERGY: 8250 231.7620 742.9815 302.6276 35.8412 -22946.5367 1607.0466 3.8036 0.0000 4319.5509 -15702.9233 311.2841 -15685.0511 -15682.5802 308.9400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8250 WRITING COORDINATES TO DCD FILE AT STEP 8250 WRITING COORDINATES TO RESTART FILE AT STEP 8250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8250 FINISHED WRITING RESTART VELOCITIES 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 254.3792 724.1001 296.5343 44.1808 -23129.6945 1751.7174 2.4431 0.0000 4299.8232 -15756.5163 309.8624 -15737.3478 -15739.2757 310.3687 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 PRESSURE: 8350 0 0 0 0 0 0 0 0 0 GPRESSURE: 8350 0 0 0 0 0 0 0 0 0 PRESSAVG: 8350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8350 0 0 0 0 0 0 0 0 0 ENERGY: 8350 246.6408 720.9847 281.9436 43.0317 -22954.6874 1598.6019 3.4904 0.0000 4268.5432 -15791.4511 307.6083 -15773.3562 -15771.6721 309.4885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8350 WRITING COORDINATES TO DCD FILE AT STEP 8350 WRITING COORDINATES TO RESTART FILE AT STEP 8350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8350 FINISHED WRITING RESTART VELOCITIES 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 245.0928 701.9084 303.3862 39.2555 -22986.6208 1628.0634 4.2508 0.0000 4296.1385 -15768.5253 309.5969 -15750.0052 -15749.4589 308.3138 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 PRESSURE: 8450 0 0 0 0 0 0 0 0 0 GPRESSURE: 8450 0 0 0 0 0 0 0 0 0 PRESSAVG: 8450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8450 0 0 0 0 0 0 0 0 0 ENERGY: 8450 234.2187 732.5635 307.6693 41.7208 -23003.0723 1623.5934 2.2194 0.0000 4313.2891 -15747.7981 310.8329 -15728.6191 -15729.7701 309.3009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8450 WRITING COORDINATES TO DCD FILE AT STEP 8450 WRITING COORDINATES TO RESTART FILE AT STEP 8450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8450 FINISHED WRITING RESTART VELOCITIES 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 TIMING: 8500 CPU: 818.914, 0.0965113/step Wall: 839.456, 0.0989596/step, 2.51522 hours remaining, 24256 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 8500 221.1485 728.6379 312.6343 47.6884 -22991.0978 1657.6689 5.1643 0.0000 4283.5069 -15734.6486 308.6866 -15717.1799 -15712.5940 308.9924 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: 8550 0 0 0 0 0 0 0 0 0 GPRESSURE: 8550 0 0 0 0 0 0 0 0 0 PRESSAVG: 8550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8550 0 0 0 0 0 0 0 0 0 ENERGY: 8550 242.0309 728.0621 296.5914 43.7969 -23008.4101 1676.9460 6.6997 0.0000 4269.9510 -15744.3322 307.7097 -15726.5266 -15722.9554 308.8233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8550 WRITING COORDINATES TO DCD FILE AT STEP 8550 WRITING COORDINATES TO RESTART FILE AT STEP 8550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8550 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 252.2278 760.5868 305.7847 44.9702 -23066.8813 1704.0433 4.0622 0.0000 4299.5099 -15695.6964 309.8399 -15678.0802 -15675.4753 310.1623 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 PRESSURE: 8650 0 0 0 0 0 0 0 0 0 GPRESSURE: 8650 0 0 0 0 0 0 0 0 0 PRESSAVG: 8650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8650 0 0 0 0 0 0 0 0 0 ENERGY: 8650 252.3172 776.2428 315.1529 45.5529 -23093.9648 1719.7915 2.9752 0.0000 4282.9362 -15698.9959 308.6455 -15678.4025 -15685.0729 312.6187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8650 WRITING COORDINATES TO DCD FILE AT STEP 8650 WRITING COORDINATES TO RESTART FILE AT STEP 8650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8650 FINISHED WRITING RESTART VELOCITIES 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 225.7120 717.7993 322.3876 43.4960 -23141.1887 1810.0195 3.0532 0.0000 4256.0801 -15762.6410 306.7101 -15742.3699 -15749.3842 308.7815 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 PRESSURE: 8750 0 0 0 0 0 0 0 0 0 GPRESSURE: 8750 0 0 0 0 0 0 0 0 0 PRESSAVG: 8750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8750 0 0 0 0 0 0 0 0 0 ENERGY: 8750 252.9577 725.5211 325.1034 47.9360 -23054.4774 1681.7699 5.8415 0.0000 4218.9454 -15796.4023 304.0341 -15778.6405 -15775.1694 306.9862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8750 WRITING COORDINATES TO DCD FILE AT STEP 8750 WRITING COORDINATES TO RESTART FILE AT STEP 8750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8750 FINISHED WRITING RESTART VELOCITIES 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 240.4004 769.9848 306.2787 39.9378 -23009.7939 1606.5939 4.9789 0.0000 4306.2634 -15735.3561 310.3266 -15717.1977 -15715.8868 308.8527 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 PRESSURE: 8850 0 0 0 0 0 0 0 0 0 GPRESSURE: 8850 0 0 0 0 0 0 0 0 0 PRESSAVG: 8850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8850 0 0 0 0 0 0 0 0 0 ENERGY: 8850 218.8843 741.6385 317.9978 46.2149 -23045.3329 1671.2511 6.9842 0.0000 4289.8723 -15752.4898 309.1453 -15733.0319 -15736.6906 306.3347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8850 WRITING COORDINATES TO DCD FILE AT STEP 8850 WRITING COORDINATES TO RESTART FILE AT STEP 8850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8850 FINISHED WRITING RESTART VELOCITIES 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 272.2228 699.1580 320.5508 42.1833 -23085.0246 1715.8182 8.6287 0.0000 4306.4318 -15720.0312 310.3387 -15701.4187 -15701.7044 309.1867 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 PRESSURE: 8950 0 0 0 0 0 0 0 0 0 GPRESSURE: 8950 0 0 0 0 0 0 0 0 0 PRESSAVG: 8950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8950 0 0 0 0 0 0 0 0 0 ENERGY: 8950 252.7320 723.1467 326.6402 47.6609 -23025.5478 1609.8416 4.2070 0.0000 4290.0096 -15771.3098 309.1552 -15754.1180 -15749.7674 309.2877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8950 WRITING COORDINATES TO DCD FILE AT STEP 8950 WRITING COORDINATES TO RESTART FILE AT STEP 8950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8950 FINISHED WRITING RESTART VELOCITIES 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: 867.173, 0.0965193/step Wall: 888.735, 0.0985587/step, 2.49134 hours remaining, 24256 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 9000 222.3237 741.3677 314.4350 37.8393 -23198.8069 1799.0608 5.9010 0.0000 4343.3658 -15734.5137 313.0003 -15717.3088 -15714.0537 308.5940 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: 9050 0 0 0 0 0 0 0 0 0 GPRESSURE: 9050 0 0 0 0 0 0 0 0 0 PRESSAVG: 9050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9050 0 0 0 0 0 0 0 0 0 ENERGY: 9050 238.1471 718.2150 317.9906 42.9711 -22975.3516 1603.6635 4.3280 0.0000 4295.4779 -15754.5585 309.5493 -15738.0545 -15731.4752 308.4127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9050 WRITING COORDINATES TO DCD FILE AT STEP 9050 WRITING COORDINATES TO RESTART FILE AT STEP 9050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9050 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 232.7053 744.7180 304.7748 45.3202 -22883.5095 1547.7052 8.6091 0.0000 4260.1464 -15739.5305 307.0032 -15722.5159 -15719.1995 306.4021 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 PRESSURE: 9150 0 0 0 0 0 0 0 0 0 GPRESSURE: 9150 0 0 0 0 0 0 0 0 0 PRESSAVG: 9150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9150 0 0 0 0 0 0 0 0 0 ENERGY: 9150 234.0825 719.9074 304.2955 40.1365 -23072.8096 1691.6662 7.7098 0.0000 4358.7989 -15716.2127 314.1125 -15698.0463 -15696.8795 309.1151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9150 WRITING COORDINATES TO DCD FILE AT STEP 9150 WRITING COORDINATES TO RESTART FILE AT STEP 9150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9150 FINISHED WRITING RESTART VELOCITIES 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 231.8399 717.8482 309.4484 44.8420 -23034.7262 1681.6635 3.7010 0.0000 4388.3057 -15657.0773 316.2388 -15638.4565 -15639.6680 314.5601 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 PRESSURE: 9250 0 0 0 0 0 0 0 0 0 GPRESSURE: 9250 0 0 0 0 0 0 0 0 0 PRESSAVG: 9250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9250 0 0 0 0 0 0 0 0 0 ENERGY: 9250 233.4394 721.3278 292.8583 47.4622 -22993.3994 1623.4323 5.6246 0.0000 4333.3243 -15735.9304 312.2767 -15718.6514 -15713.8429 310.2799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9250 WRITING COORDINATES TO DCD FILE AT STEP 9250 WRITING COORDINATES TO RESTART FILE AT STEP 9250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9250 FINISHED WRITING RESTART VELOCITIES 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 247.9042 747.8271 303.2817 44.8218 -22954.4794 1646.3443 4.3063 0.0000 4270.8560 -15689.1379 307.7750 -15671.5148 -15669.3389 310.3380 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 PRESSURE: 9350 0 0 0 0 0 0 0 0 0 GPRESSURE: 9350 0 0 0 0 0 0 0 0 0 PRESSAVG: 9350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9350 0 0 0 0 0 0 0 0 0 ENERGY: 9350 228.7457 688.1748 317.7071 38.4959 -22913.4823 1632.5759 4.4027 0.0000 4280.3888 -15722.9914 308.4619 -15705.2492 -15703.2576 309.1412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9350 WRITING COORDINATES TO DCD FILE AT STEP 9350 WRITING COORDINATES TO RESTART FILE AT STEP 9350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9350 FINISHED WRITING RESTART VELOCITIES 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 223.0386 715.7924 297.5771 40.7635 -22930.3149 1604.8983 3.8208 0.0000 4265.0628 -15779.3615 307.3575 -15759.7811 -15765.0582 309.0103 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 PRESSURE: 9450 0 0 0 0 0 0 0 0 0 GPRESSURE: 9450 0 0 0 0 0 0 0 0 0 PRESSAVG: 9450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9450 0 0 0 0 0 0 0 0 0 ENERGY: 9450 219.7318 675.4633 296.3397 43.0024 -23024.8666 1672.6556 4.4066 0.0000 4290.2424 -15823.0249 309.1720 -15806.4213 -15800.7179 308.4704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9450 WRITING COORDINATES TO DCD FILE AT STEP 9450 WRITING COORDINATES TO RESTART FILE AT STEP 9450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9450 FINISHED WRITING RESTART VELOCITIES 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 TIMING: 9500 CPU: 915.285, 0.0962234/step Wall: 937.953, 0.0984346/step, 2.47454 hours remaining, 24256 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 9500 220.2179 726.9305 318.0444 44.5551 -22860.1656 1514.1446 3.1183 0.0000 4228.6878 -15804.4671 304.7361 -15785.9480 -15788.4613 307.8948 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: 9550 0 0 0 0 0 0 0 0 0 GPRESSURE: 9550 0 0 0 0 0 0 0 0 0 PRESSAVG: 9550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9550 0 0 0 0 0 0 0 0 0 ENERGY: 9550 235.0231 711.7439 290.2922 45.0721 -22937.1720 1633.4230 7.2874 0.0000 4231.5021 -15782.8282 304.9390 -15765.1761 -15763.4184 306.6962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9550 WRITING COORDINATES TO DCD FILE AT STEP 9550 WRITING COORDINATES TO RESTART FILE AT STEP 9550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9550 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 232.4627 692.3361 310.9258 44.8150 -22823.5587 1525.0107 6.7211 0.0000 4229.8891 -15781.3983 304.8227 -15763.3745 -15762.3771 306.4537 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 PRESSURE: 9650 0 0 0 0 0 0 0 0 0 GPRESSURE: 9650 0 0 0 0 0 0 0 0 0 PRESSAVG: 9650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9650 0 0 0 0 0 0 0 0 0 ENERGY: 9650 235.4982 764.5906 303.2754 47.7101 -23004.0505 1634.8821 5.4264 0.0000 4282.4016 -15730.2660 308.6070 -15712.8231 -15709.9842 307.5448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9650 WRITING COORDINATES TO DCD FILE AT STEP 9650 WRITING COORDINATES TO RESTART FILE AT STEP 9650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9650 FINISHED WRITING RESTART VELOCITIES 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 256.5323 710.7073 316.5817 40.3880 -23057.3453 1687.9826 2.7451 0.0000 4319.0995 -15723.3087 311.2516 -15705.4374 -15702.5857 311.6817 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 PRESSURE: 9750 0 0 0 0 0 0 0 0 0 GPRESSURE: 9750 0 0 0 0 0 0 0 0 0 PRESSAVG: 9750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9750 0 0 0 0 0 0 0 0 0 ENERGY: 9750 254.9503 696.3120 315.9483 28.8571 -23000.1933 1656.5805 6.5936 0.0000 4333.4345 -15707.5171 312.2846 -15687.3165 -15692.7513 313.9297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9750 WRITING COORDINATES TO DCD FILE AT STEP 9750 WRITING COORDINATES TO RESTART FILE AT STEP 9750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9750 FINISHED WRITING RESTART VELOCITIES 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 255.1590 738.8883 293.1928 31.5064 -22982.2993 1612.2612 5.9908 0.0000 4343.8850 -15701.4158 313.0377 -15681.8414 -15684.9570 311.9369 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 PRESSURE: 9850 0 0 0 0 0 0 0 0 0 GPRESSURE: 9850 0 0 0 0 0 0 0 0 0 PRESSAVG: 9850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9850 0 0 0 0 0 0 0 0 0 ENERGY: 9850 255.9528 773.1387 303.3200 43.7824 -23007.6540 1651.0845 2.7068 0.0000 4325.6939 -15651.9748 311.7268 -15632.7932 -15634.1274 312.8854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9850 WRITING COORDINATES TO DCD FILE AT STEP 9850 WRITING COORDINATES TO RESTART FILE AT STEP 9850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9850 FINISHED WRITING RESTART VELOCITIES 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 258.2596 730.5724 312.4920 40.3119 -22999.7500 1641.6280 4.0382 0.0000 4294.5324 -15717.9154 309.4812 -15697.0790 -15704.1531 313.1642 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 PRESSURE: 9950 0 0 0 0 0 0 0 0 0 GPRESSURE: 9950 0 0 0 0 0 0 0 0 0 PRESSAVG: 9950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9950 0 0 0 0 0 0 0 0 0 ENERGY: 9950 240.7856 719.6738 305.2261 40.0912 -23017.2026 1696.1169 4.1206 0.0000 4285.2906 -15725.8979 308.8152 -15708.5088 -15703.5888 311.7914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9950 WRITING COORDINATES TO DCD FILE AT STEP 9950 WRITING COORDINATES TO RESTART FILE AT STEP 9950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9950 FINISHED WRITING RESTART VELOCITIES 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: 963.396, 0.0962214/step Wall: 987.155, 0.0984041/step, 2.4601 hours remaining, 24292 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 10000 258.6614 764.2882 299.0037 41.6145 -23036.2859 1658.0485 3.1355 0.0000 4238.0791 -15773.4550 305.4129 -15753.9328 -15756.8408 312.7010 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: 10050 0 0 0 0 0 0 0 0 0 GPRESSURE: 10050 0 0 0 0 0 0 0 0 0 PRESSAVG: 10050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10050 0 0 0 0 0 0 0 0 0 ENERGY: 10050 247.4215 722.1048 297.8072 44.5625 -23146.9014 1733.4701 2.8122 0.0000 4391.0949 -15707.6284 316.4398 -15692.0380 -15681.5097 312.2702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10050 WRITING COORDINATES TO DCD FILE AT STEP 10050 WRITING COORDINATES TO RESTART FILE AT STEP 10050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10050 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 229.8995 741.2416 294.9059 49.6966 -23007.8210 1682.3284 3.0104 0.0000 4288.4559 -15718.2826 309.0433 -15701.9763 -15692.0938 312.1407 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 PRESSURE: 10150 0 0 0 0 0 0 0 0 0 GPRESSURE: 10150 0 0 0 0 0 0 0 0 0 PRESSAVG: 10150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10150 0 0 0 0 0 0 0 0 0 ENERGY: 10150 229.4607 723.9769 297.6424 44.0121 -23079.1966 1719.2531 4.5207 0.0000 4328.9114 -15731.4192 311.9587 -15714.4219 -15707.4398 310.5790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10150 WRITING COORDINATES TO DCD FILE AT STEP 10150 WRITING COORDINATES TO RESTART FILE AT STEP 10150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10150 FINISHED WRITING RESTART VELOCITIES 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 233.4104 735.6936 302.2077 50.6540 -22988.2920 1639.0895 6.6955 0.0000 4282.9507 -15737.5906 308.6465 -15719.6237 -15716.7079 310.0724 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 PRESSURE: 10250 0 0 0 0 0 0 0 0 0 GPRESSURE: 10250 0 0 0 0 0 0 0 0 0 PRESSAVG: 10250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10250 0 0 0 0 0 0 0 0 0 ENERGY: 10250 241.1923 712.4688 315.5523 51.8839 -23025.7564 1647.7732 7.4992 0.0000 4223.4126 -15825.9741 304.3560 -15806.5158 -15807.9806 310.6910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10250 WRITING COORDINATES TO DCD FILE AT STEP 10250 WRITING COORDINATES TO RESTART FILE AT STEP 10250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10250 FINISHED WRITING RESTART VELOCITIES 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 223.1292 704.8431 324.7797 49.6636 -23058.7012 1638.3046 5.0960 0.0000 4291.0431 -15821.8419 309.2297 -15805.4781 -15796.2671 307.8212 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 PRESSURE: 10350 0 0 0 0 0 0 0 0 0 GPRESSURE: 10350 0 0 0 0 0 0 0 0 0 PRESSAVG: 10350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10350 0 0 0 0 0 0 0 0 0 ENERGY: 10350 225.5552 740.8125 304.1559 50.3054 -23019.7936 1651.4883 6.5936 0.0000 4215.1966 -15825.6862 303.7639 -15805.5438 -15811.5014 307.6192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10350 WRITING COORDINATES TO DCD FILE AT STEP 10350 WRITING COORDINATES TO RESTART FILE AT STEP 10350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10350 FINISHED WRITING RESTART VELOCITIES 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 244.0699 754.6783 309.7947 41.8665 -23108.1789 1673.5266 3.2621 0.0000 4213.7338 -15867.2469 303.6585 -15847.6875 -15850.3466 307.3269 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 PRESSURE: 10450 0 0 0 0 0 0 0 0 0 GPRESSURE: 10450 0 0 0 0 0 0 0 0 0 PRESSAVG: 10450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10450 0 0 0 0 0 0 0 0 0 ENERGY: 10450 238.0219 730.0232 308.1514 43.2275 -23136.3225 1709.3297 1.9804 0.0000 4265.8724 -15839.7161 307.4158 -15819.4160 -15826.6692 307.4666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10450 WRITING COORDINATES TO DCD FILE AT STEP 10450 WRITING COORDINATES TO RESTART FILE AT STEP 10450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10450 FINISHED WRITING RESTART VELOCITIES 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 TIMING: 10500 CPU: 1011.59, 0.0963853/step Wall: 1036.66, 0.0990169/step, 2.46167 hours remaining, 24292 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 10500 240.3289 712.0875 326.8568 43.8553 -23231.9390 1782.4873 6.0905 0.0000 4284.6639 -15835.5689 308.7700 -15817.7797 -15816.5522 307.5005 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: 10550 0 0 0 0 0 0 0 0 0 GPRESSURE: 10550 0 0 0 0 0 0 0 0 0 PRESSAVG: 10550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10550 0 0 0 0 0 0 0 0 0 ENERGY: 10550 241.1652 731.7169 299.2268 47.0492 -23158.6976 1710.8001 7.2423 0.0000 4249.7817 -15871.7155 306.2563 -15853.7907 -15851.5769 308.2680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10550 WRITING COORDINATES TO DCD FILE AT STEP 10550 WRITING COORDINATES TO RESTART FILE AT STEP 10550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10550 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 252.9532 745.1881 296.3314 51.5784 -23023.5055 1584.4126 5.0468 0.0000 4217.4877 -15870.5075 303.9290 -15852.2772 -15852.3630 305.9785 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 PRESSURE: 10650 0 0 0 0 0 0 0 0 0 GPRESSURE: 10650 0 0 0 0 0 0 0 0 0 PRESSAVG: 10650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10650 0 0 0 0 0 0 0 0 0 ENERGY: 10650 242.9612 689.3968 298.8319 48.5255 -22908.3170 1550.8418 3.9460 0.0000 4202.3255 -15871.4882 302.8364 -15855.1555 -15848.1570 302.9124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10650 WRITING 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RESTART VELOCITIES PRESSURE: 10950 0 0 0 0 0 0 0 0 0 GPRESSURE: 10950 0 0 0 0 0 0 0 0 0 PRESSAVG: 10950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10950 0 0 0 0 0 0 0 0 0 ENERGY: 10950 244.4018 703.3852 309.0698 45.2068 -23160.8738 1714.0919 1.1994 0.0000 4302.4485 -15841.0703 310.0516 -15823.5367 -15822.3356 305.2348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10950 WRITING COORDINATES TO DCD FILE AT STEP 10950 WRITING COORDINATES TO RESTART FILE AT STEP 10950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10950 FINISHED WRITING RESTART VELOCITIES 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: 1059.71, 0.0962474/step Wall: 1085.81, 0.0982931/step, 2.43002 hours remaining, 24324 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 11000 232.0285 680.3423 304.6594 41.6393 -23015.3827 1643.5163 3.2538 0.0000 4283.2668 -15826.6763 308.6693 -15807.6243 -15812.0750 308.4731 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: 11050 0 0 0 0 0 0 0 0 0 GPRESSURE: 11050 0 0 0 0 0 0 0 0 0 PRESSAVG: 11050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11050 0 0 0 0 0 0 0 0 0 ENERGY: 11050 255.8236 720.7173 310.0872 50.3265 -22964.1467 1599.1550 3.8640 0.0000 4238.9763 -15785.1970 305.4776 -15766.4138 -15768.7081 307.5451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11050 WRITING COORDINATES TO DCD FILE AT STEP 11050 WRITING COORDINATES TO RESTART FILE AT STEP 11050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11050 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 231.2869 731.7249 294.1736 39.9375 -23044.4229 1617.3217 5.5164 0.0000 4349.5818 -15774.8802 313.4482 -15756.9444 -15755.5872 306.5044 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 PRESSURE: 11150 0 0 0 0 0 0 0 0 0 GPRESSURE: 11150 0 0 0 0 0 0 0 0 0 PRESSAVG: 11150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11150 0 0 0 0 0 0 0 0 0 ENERGY: 11150 238.6854 732.4955 302.4936 42.7669 -22999.3561 1633.8516 2.8918 0.0000 4289.3864 -15756.7849 309.1103 -15738.1709 -15739.9873 307.7504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11150 WRITING 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4296.6445 -15819.2850 309.6334 -15799.6917 -15805.6685 309.8358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11250 WRITING COORDINATES TO DCD FILE AT STEP 11250 WRITING COORDINATES TO RESTART FILE AT STEP 11250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11250 FINISHED WRITING RESTART VELOCITIES 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 229.6764 735.0798 305.1482 42.7266 -23035.4989 1639.7494 6.2540 0.0000 4272.4092 -15804.4552 307.8869 -15785.0692 -15791.8128 307.2323 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 PRESSURE: 11350 0 0 0 0 0 0 0 0 0 GPRESSURE: 11350 0 0 0 0 0 0 0 0 0 PRESSAVG: 11350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11350 0 0 0 0 0 0 0 0 0 ENERGY: 11350 232.2902 701.9761 311.7571 46.0377 -22991.5760 1675.6815 4.7646 0.0000 4267.5607 -15751.5080 307.5375 -15732.2324 -15736.4760 307.8481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11350 WRITING COORDINATES TO DCD FILE AT STEP 11350 WRITING COORDINATES TO RESTART FILE AT STEP 11350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11350 FINISHED WRITING RESTART VELOCITIES 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 239.6429 730.9037 309.1744 38.1889 -23042.0268 1640.8719 3.8802 0.0000 4394.5264 -15684.8385 316.6871 -15666.0724 -15668.6607 312.5174 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 PRESSURE: 11450 0 0 0 0 0 0 0 0 0 GPRESSURE: 11450 0 0 0 0 0 0 0 0 0 PRESSAVG: 11450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11450 0 0 0 0 0 0 0 0 0 ENERGY: 11450 235.3983 716.5723 311.7272 46.4948 -22897.3705 1619.0678 10.0290 0.0000 4275.0016 -15683.0794 308.0737 -15666.3799 -15661.1237 311.0068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11450 WRITING COORDINATES TO DCD FILE AT STEP 11450 WRITING COORDINATES TO RESTART FILE AT STEP 11450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11450 FINISHED WRITING RESTART VELOCITIES 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 TIMING: 11500 CPU: 1107.74, 0.0960554/step Wall: 1134.89, 0.0981529/step, 2.41293 hours remaining, 24360 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 11500 218.2066 791.2979 305.0639 39.2089 -23048.3684 1707.7412 3.5549 0.0000 4291.0245 -15692.2706 309.2284 -15672.6811 -15676.6492 311.2624 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: 11550 0 0 0 0 0 0 0 0 0 GPRESSURE: 11550 0 0 0 0 0 0 0 0 0 PRESSAVG: 11550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11550 0 0 0 0 0 0 0 0 0 ENERGY: 11550 254.9969 744.8971 315.5217 42.0502 -23006.9024 1600.9900 3.7083 0.0000 4337.2062 -15707.5321 312.5564 -15689.4617 -15686.2391 312.2621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11550 WRITING COORDINATES TO DCD FILE AT STEP 11550 WRITING COORDINATES TO RESTART FILE AT STEP 11550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11550 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 234.1461 733.1725 308.4091 41.8932 -22991.2483 1670.9621 3.5933 0.0000 4256.8470 -15742.2250 306.7654 -15721.7299 -15727.7959 311.8097 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 PRESSURE: 11650 0 0 0 0 0 0 0 0 0 GPRESSURE: 11650 0 0 0 0 0 0 0 0 0 PRESSAVG: 11650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11650 0 0 0 0 0 0 0 0 0 ENERGY: 11650 230.6526 717.2481 315.9085 47.8257 -22972.5842 1649.4347 2.6056 0.0000 4272.9171 -15735.9919 307.9235 -15717.1844 -15718.0930 310.0262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11650 WRITING COORDINATES TO DCD FILE AT STEP 11650 WRITING COORDINATES TO RESTART FILE AT STEP 11650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11650 FINISHED WRITING RESTART VELOCITIES 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 213.7726 732.1675 313.0338 38.6299 -23015.4835 1638.9267 3.0058 0.0000 4315.1797 -15760.7673 310.9691 -15742.2677 -15743.2101 308.5921 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 PRESSURE: 11750 0 0 0 0 0 0 0 0 0 GPRESSURE: 11750 0 0 0 0 0 0 0 0 0 PRESSAVG: 11750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11750 0 0 0 0 0 0 0 0 0 ENERGY: 11750 221.9626 735.4656 310.1045 41.3579 -22972.8458 1614.8801 4.9596 0.0000 4304.8241 -15739.2914 310.2228 -15722.7247 -15717.1563 307.8222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11750 WRITING COORDINATES TO DCD FILE AT STEP 11750 WRITING COORDINATES TO RESTART FILE AT STEP 11750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11750 FINISHED WRITING RESTART VELOCITIES 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 254.1476 690.3085 310.7580 52.3836 -22924.6454 1571.5427 6.3733 0.0000 4324.0081 -15715.1236 311.6053 -15695.7917 -15701.9617 309.7161 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 PRESSURE: 11850 0 0 0 0 0 0 0 0 0 GPRESSURE: 11850 0 0 0 0 0 0 0 0 0 PRESSAVG: 11850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11850 0 0 0 0 0 0 0 0 0 ENERGY: 11850 271.8043 680.0848 304.6653 43.0384 -22824.3839 1470.8680 4.5656 0.0000 4247.0797 -15802.2778 306.0615 -15783.6450 -15785.6822 308.3549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11850 WRITING COORDINATES TO DCD FILE AT STEP 11850 WRITING COORDINATES TO RESTART FILE AT STEP 11850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11850 FINISHED WRITING RESTART VELOCITIES 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 225.4264 725.4941 295.8314 40.9963 -22973.6354 1593.0863 1.9435 0.0000 4231.6541 -15859.2034 304.9499 -15843.6143 -15834.7249 303.7815 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 PRESSURE: 11950 0 0 0 0 0 0 0 0 0 GPRESSURE: 11950 0 0 0 0 0 0 0 0 0 PRESSAVG: 11950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11950 0 0 0 0 0 0 0 0 0 ENERGY: 11950 228.5394 689.4050 306.4948 48.4742 -22969.4459 1613.7181 2.9619 0.0000 4230.0100 -15849.8425 304.8314 -15832.2727 -15831.0309 304.0743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11950 WRITING COORDINATES TO DCD FILE AT STEP 11950 WRITING COORDINATES TO RESTART FILE AT STEP 11950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11950 FINISHED WRITING RESTART VELOCITIES 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: 1155.74, 0.0960034/step Wall: 1183.95, 0.0981213/step, 2.39852 hours remaining, 24360 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 12000 236.9373 715.8665 297.3571 48.2239 -22927.0891 1594.2549 3.9275 0.0000 4220.9140 -15809.6079 304.1759 -15790.6379 -15795.6336 306.1650 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: 12050 0 0 0 0 0 0 0 0 0 GPRESSURE: 12050 0 0 0 0 0 0 0 0 0 PRESSAVG: 12050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12050 0 0 0 0 0 0 0 0 0 ENERGY: 12050 230.0740 740.2474 304.0842 45.1548 -22850.4453 1489.0228 6.1421 0.0000 4268.5791 -15767.1409 307.6109 -15748.7745 -15751.7706 307.6683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12050 WRITING COORDINATES TO DCD FILE AT STEP 12050 WRITING COORDINATES TO RESTART FILE AT STEP 12050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12050 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 229.4053 686.9221 317.4584 44.2244 -22965.1233 1595.6343 2.6401 0.0000 4322.0485 -15766.7901 311.4641 -15751.0820 -15744.7479 306.4637 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 PRESSURE: 12150 0 0 0 0 0 0 0 0 0 GPRESSURE: 12150 0 0 0 0 0 0 0 0 0 PRESSAVG: 12150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12150 0 0 0 0 0 0 0 0 0 ENERGY: 12150 250.8386 708.1495 294.5555 37.7634 -23036.3478 1675.8920 0.7901 0.0000 4238.9700 -15829.3886 305.4771 -15812.5501 -15807.5890 309.1297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12150 WRITING COORDINATES TO DCD FILE AT STEP 12150 WRITING COORDINATES TO RESTART FILE AT STEP 12150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12150 FINISHED WRITING RESTART VELOCITIES 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 226.6258 688.4391 301.2197 45.4120 -22987.0072 1627.7925 3.2937 0.0000 4262.0785 -15832.1459 307.1424 -15813.7840 -15816.1513 306.6930 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 PRESSURE: 12250 0 0 0 0 0 0 0 0 0 GPRESSURE: 12250 0 0 0 0 0 0 0 0 0 PRESSAVG: 12250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12250 0 0 0 0 0 0 0 0 0 ENERGY: 12250 222.2688 705.6617 300.9170 48.2686 -23091.0464 1654.2823 2.8640 0.0000 4348.8213 -15807.9627 313.3934 -15792.1762 -15785.6462 306.9511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12250 WRITING COORDINATES TO DCD FILE AT STEP 12250 WRITING COORDINATES TO RESTART FILE AT STEP 12250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12250 FINISHED WRITING RESTART VELOCITIES 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 232.3141 705.0823 306.9027 40.4493 -22966.3956 1588.0417 4.1445 0.0000 4258.5018 -15830.9592 306.8847 -15811.3239 -15817.8262 306.9847 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 PRESSURE: 12350 0 0 0 0 0 0 0 0 0 GPRESSURE: 12350 0 0 0 0 0 0 0 0 0 PRESSAVG: 12350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12350 0 0 0 0 0 0 0 0 0 ENERGY: 12350 230.6422 703.8486 313.6223 40.1991 -23052.0385 1649.2080 2.6329 0.0000 4282.4499 -15829.4355 308.6105 -15811.7621 -15811.4877 305.2536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12350 WRITING COORDINATES TO DCD FILE AT STEP 12350 WRITING COORDINATES TO RESTART FILE AT STEP 12350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12350 FINISHED WRITING RESTART VELOCITIES 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 240.6488 680.7825 318.0812 50.5000 -23039.3492 1696.1794 4.0826 0.0000 4236.7865 -15812.2884 305.3198 -15793.8276 -15795.7885 307.7914 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 PRESSURE: 12450 0 0 0 0 0 0 0 0 0 GPRESSURE: 12450 0 0 0 0 0 0 0 0 0 PRESSAVG: 12450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12450 0 0 0 0 0 0 0 0 0 ENERGY: 12450 240.3962 731.3321 304.7242 43.3369 -22960.5637 1627.2990 5.5682 0.0000 4214.6891 -15793.2181 303.7273 -15775.8586 -15774.6857 303.9146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12450 WRITING COORDINATES TO DCD FILE AT STEP 12450 WRITING COORDINATES TO RESTART FILE AT STEP 12450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12450 FINISHED WRITING RESTART VELOCITIES 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 TIMING: 12500 CPU: 1203.53, 0.0955815/step Wall: 1233.29, 0.0986826/step, 2.39854 hours remaining, 24360 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 12500 227.3256 775.1858 300.8419 42.4797 -23109.3680 1741.1269 10.4692 0.0000 4286.9408 -15724.9981 308.9341 -15707.4060 -15706.2925 310.1476 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: 12550 0 0 0 0 0 0 0 0 0 GPRESSURE: 12550 0 0 0 0 0 0 0 0 0 PRESSAVG: 12550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12550 0 0 0 0 0 0 0 0 0 ENERGY: 12550 245.8560 718.3215 301.3352 43.1054 -23078.7997 1667.1391 5.1356 0.0000 4387.4640 -15710.4429 316.1782 -15692.0276 -15693.7419 310.7266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12550 WRITING COORDINATES TO DCD FILE AT STEP 12550 WRITING COORDINATES TO RESTART FILE AT STEP 12550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12550 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 247.2042 695.7589 289.8387 42.2536 -22902.4684 1587.4382 5.7813 0.0000 4323.1451 -15711.0485 311.5431 -15695.6172 -15686.6359 309.4698 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 PRESSURE: 12650 0 0 0 0 0 0 0 0 0 GPRESSURE: 12650 0 0 0 0 0 0 0 0 0 PRESSAVG: 12650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12650 0 0 0 0 0 0 0 0 0 ENERGY: 12650 254.5317 696.1327 308.6302 38.3605 -22980.0192 1646.7803 7.5397 0.0000 4331.6092 -15696.4348 312.1531 -15679.2597 -15676.9833 311.0902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12650 WRITING COORDINATES TO DCD FILE AT STEP 12650 WRITING COORDINATES TO RESTART FILE AT STEP 12650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12650 FINISHED WRITING RESTART VELOCITIES 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 239.1442 733.5269 312.5118 43.0809 -22897.1874 1558.9897 3.2403 0.0000 4279.4252 -15727.2685 308.3925 -15707.8681 -15713.9404 310.3140 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 PRESSURE: 12750 0 0 0 0 0 0 0 0 0 GPRESSURE: 12750 0 0 0 0 0 0 0 0 0 PRESSAVG: 12750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12750 0 0 0 0 0 0 0 0 0 ENERGY: 12750 234.2544 715.9271 305.4728 41.9636 -22923.3202 1621.2330 3.6772 0.0000 4247.7975 -15752.9945 306.1133 -15734.4587 -15736.8152 308.5034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12750 WRITING COORDINATES TO DCD FILE AT STEP 12750 WRITING COORDINATES TO RESTART FILE AT STEP 12750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12750 FINISHED WRITING RESTART VELOCITIES 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 226.9619 725.0237 320.6547 48.4134 -22935.3572 1615.7681 2.7817 0.0000 4191.1343 -15804.6194 302.0299 -15787.8448 -15782.3305 306.7795 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 PRESSURE: 12850 0 0 0 0 0 0 0 0 0 GPRESSURE: 12850 0 0 0 0 0 0 0 0 0 PRESSAVG: 12850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12850 0 0 0 0 0 0 0 0 0 ENERGY: 12850 224.5242 736.6339 307.2158 43.2438 -23018.2094 1740.6684 3.8610 0.0000 4227.9626 -15734.0997 304.6839 -15714.8175 -15720.0161 308.1316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12850 WRITING COORDINATES TO DCD FILE AT STEP 12850 WRITING COORDINATES TO RESTART FILE AT STEP 12850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12850 FINISHED WRITING RESTART VELOCITIES 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 237.1953 733.7743 311.9606 49.3987 -22922.5915 1577.0557 5.5020 0.0000 4304.1131 -15703.5918 310.1716 -15688.3415 -15677.7134 309.2861 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 PRESSURE: 12950 0 0 0 0 0 0 0 0 0 GPRESSURE: 12950 0 0 0 0 0 0 0 0 0 PRESSAVG: 12950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12950 0 0 0 0 0 0 0 0 0 ENERGY: 12950 256.9895 718.7644 321.6564 39.7502 -22980.0158 1658.0839 5.5076 0.0000 4200.9668 -15778.2972 302.7385 -15761.3609 -15756.3265 309.8513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12950 WRITING COORDINATES TO DCD FILE AT STEP 12950 WRITING COORDINATES TO RESTART FILE AT STEP 12950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12950 FINISHED WRITING RESTART VELOCITIES 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: 1251.15, 0.0952455/step Wall: 1281.94, 0.0973091/step, 2.35164 hours remaining, 24400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 13000 262.7386 731.2223 315.5758 40.7401 -22936.0179 1598.5616 4.0702 0.0000 4247.2638 -15735.8456 306.0748 -15715.5214 -15725.6998 306.2867 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: 13050 0 0 0 0 0 0 0 0 0 GPRESSURE: 13050 0 0 0 0 0 0 0 0 0 PRESSAVG: 13050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13050 0 0 0 0 0 0 0 0 0 ENERGY: 13050 235.7734 744.3480 315.8220 43.7969 -22956.4289 1596.1293 6.4946 0.0000 4293.5736 -15720.4911 309.4121 -15702.3748 -15701.9368 308.6286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13050 WRITING COORDINATES TO DCD FILE AT STEP 13050 WRITING COORDINATES TO RESTART FILE AT STEP 13050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13050 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 247.4125 758.1335 313.6004 34.2210 -22946.0593 1575.2929 7.2736 0.0000 4281.2864 -15728.8391 308.5266 -15709.9596 -15712.7009 310.3392 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 PRESSURE: 13150 0 0 0 0 0 0 0 0 0 GPRESSURE: 13150 0 0 0 0 0 0 0 0 0 PRESSAVG: 13150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13150 0 0 0 0 0 0 0 0 0 ENERGY: 13150 234.9092 731.1280 310.7412 45.7030 -22989.6612 1649.0540 4.7089 0.0000 4283.8117 -15729.6051 308.7086 -15710.5442 -15713.1674 308.8552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13150 WRITING COORDINATES TO DCD FILE AT STEP 13150 WRITING COORDINATES TO RESTART FILE AT STEP 13150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13150 FINISHED WRITING RESTART VELOCITIES 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 226.2065 683.9776 329.2915 47.1825 -22930.7974 1601.7947 4.6344 0.0000 4229.0860 -15808.6242 304.7648 -15789.1046 -15794.1419 306.5392 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 PRESSURE: 13250 0 0 0 0 0 0 0 0 0 GPRESSURE: 13250 0 0 0 0 0 0 0 0 0 PRESSAVG: 13250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13250 0 0 0 0 0 0 0 0 0 ENERGY: 13250 217.1071 715.4229 326.4740 40.8427 -22873.2159 1580.6772 2.5989 0.0000 4194.6861 -15795.4071 302.2858 -15776.2670 -15782.6831 303.5912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13250 WRITING COORDINATES TO DCD FILE AT STEP 13250 WRITING COORDINATES TO RESTART FILE AT STEP 13250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13250 FINISHED WRITING RESTART VELOCITIES 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 206.0391 735.4942 313.9001 36.4774 -22952.6853 1603.8570 2.6267 0.0000 4252.9306 -15801.3602 306.4832 -15784.9048 -15779.5477 307.4422 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 PRESSURE: 13350 0 0 0 0 0 0 0 0 0 GPRESSURE: 13350 0 0 0 0 0 0 0 0 0 PRESSAVG: 13350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13350 0 0 0 0 0 0 0 0 0 ENERGY: 13350 234.6436 745.3411 322.2244 49.1640 -22987.4093 1642.2312 5.4175 0.0000 4262.5896 -15725.7979 307.1792 -15707.2318 -15710.4052 306.7264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13350 WRITING COORDINATES TO DCD FILE AT STEP 13350 WRITING COORDINATES TO RESTART FILE AT STEP 13350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13350 FINISHED WRITING RESTART VELOCITIES 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 217.8905 710.2957 328.6575 49.6241 -23107.4594 1689.5175 4.9586 0.0000 4298.0324 -15808.4830 309.7334 -15792.0765 -15784.4664 308.8095 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 PRESSURE: 13450 0 0 0 0 0 0 0 0 0 GPRESSURE: 13450 0 0 0 0 0 0 0 0 0 PRESSAVG: 13450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13450 0 0 0 0 0 0 0 0 0 ENERGY: 13450 216.4743 733.1393 315.2701 37.7118 -23083.1250 1658.9499 5.6796 0.0000 4302.9334 -15812.9666 310.0866 -15793.5544 -15798.1583 309.3690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13450 WRITING COORDINATES TO DCD FILE AT STEP 13450 WRITING COORDINATES TO RESTART FILE AT STEP 13450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13450 FINISHED WRITING RESTART VELOCITIES 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 TIMING: 13500 CPU: 1299.07, 0.0958394/step Wall: 1330.87, 0.0978484/step, 2.35108 hours remaining, 24400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 13500 236.9298 690.2480 323.4293 46.3969 -23025.4078 1604.7895 1.8464 0.0000 4324.4868 -15797.2811 311.6398 -15777.8656 -15781.0688 309.7484 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: 13550 0 0 0 0 0 0 0 0 0 GPRESSURE: 13550 0 0 0 0 0 0 0 0 0 PRESSAVG: 13550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13550 0 0 0 0 0 0 0 0 0 ENERGY: 13550 227.4780 732.9139 308.9445 46.8944 -22928.2123 1610.0549 2.8302 0.0000 4244.3560 -15754.7403 305.8653 -15737.1678 -15734.7049 308.6954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13550 WRITING COORDINATES TO DCD FILE AT STEP 13550 WRITING COORDINATES TO RESTART FILE AT STEP 13550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13550 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 231.1518 734.2034 309.4413 47.2370 -23198.4781 1818.4755 4.6773 0.0000 4238.2963 -15814.9954 305.4286 -15797.1656 -15793.4505 307.6562 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 PRESSURE: 13650 0 0 0 0 0 0 0 0 0 GPRESSURE: 13650 0 0 0 0 0 0 0 0 0 PRESSAVG: 13650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13650 0 0 0 0 0 0 0 0 0 ENERGY: 13650 233.8524 684.9983 298.8835 51.7469 -23132.1056 1694.2548 4.3392 0.0000 4279.6731 -15884.3574 308.4103 -15867.0425 -15863.6140 308.6383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13650 WRITING 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RESTART VELOCITIES PRESSURE: 13950 0 0 0 0 0 0 0 0 0 GPRESSURE: 13950 0 0 0 0 0 0 0 0 0 PRESSAVG: 13950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13950 0 0 0 0 0 0 0 0 0 ENERGY: 13950 238.4061 702.1810 296.4939 45.4911 -22930.1542 1563.0907 1.6169 0.0000 4265.8529 -15817.0215 307.4144 -15797.7551 -15803.1140 309.1678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13950 WRITING COORDINATES TO DCD FILE AT STEP 13950 WRITING COORDINATES TO RESTART FILE AT STEP 13950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13950 FINISHED WRITING RESTART VELOCITIES 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: 1347.14, 0.0961374/step Wall: 1379.99, 0.0982397/step, 2.34684 hours remaining, 24400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 14000 238.8746 689.9571 281.7265 39.0213 -23024.9921 1655.2106 2.2539 0.0000 4288.5552 -15829.3930 309.0504 -15812.0408 -15810.8208 307.2269 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: 14050 0 0 0 0 0 0 0 0 0 GPRESSURE: 14050 0 0 0 0 0 0 0 0 0 PRESSAVG: 14050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14050 0 0 0 0 0 0 0 0 0 ENERGY: 14050 232.5396 691.8464 293.5127 53.8088 -23030.3315 1679.1825 4.0852 0.0000 4334.8413 -15740.5149 312.3860 -15724.2340 -15719.7767 306.9020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14050 WRITING COORDINATES TO DCD FILE AT STEP 14050 WRITING COORDINATES TO RESTART FILE AT STEP 14050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14050 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 263.0372 726.0039 310.4778 37.2879 -23028.3655 1667.8227 2.9605 0.0000 4280.8672 -15739.9082 308.4964 -15721.2130 -15723.5749 309.2810 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 PRESSURE: 14150 0 0 0 0 0 0 0 0 0 GPRESSURE: 14150 0 0 0 0 0 0 0 0 0 PRESSAVG: 14150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14150 0 0 0 0 0 0 0 0 0 ENERGY: 14150 235.8756 753.7633 316.2787 31.5806 -23058.6209 1716.2414 7.2317 0.0000 4249.0062 -15748.6434 306.2004 -15728.8478 -15735.9487 308.2699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14150 WRITING COORDINATES TO DCD FILE AT STEP 14150 WRITING COORDINATES TO RESTART FILE AT STEP 14150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14150 FINISHED WRITING RESTART VELOCITIES 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 240.4495 716.7833 297.2488 42.2206 -22996.7144 1642.1955 7.3399 0.0000 4340.3331 -15710.1437 312.7818 -15692.8343 -15689.5218 310.6291 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 PRESSURE: 14250 0 0 0 0 0 0 0 0 0 GPRESSURE: 14250 0 0 0 0 0 0 0 0 0 PRESSAVG: 14250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14250 0 0 0 0 0 0 0 0 0 ENERGY: 14250 243.5960 770.9506 291.3804 33.4390 -22976.5773 1658.5016 4.3664 0.0000 4318.3763 -15655.9668 311.1995 -15636.2758 -15643.1788 310.4442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14250 WRITING COORDINATES TO DCD FILE AT STEP 14250 WRITING COORDINATES TO RESTART FILE AT STEP 14250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14250 FINISHED WRITING RESTART VELOCITIES 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 250.6018 719.3478 313.6497 48.0659 -22994.1308 1631.7052 5.5147 0.0000 4347.8721 -15677.3737 313.3250 -15659.1851 -15657.8605 310.8634 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 PRESSURE: 14350 0 0 0 0 0 0 0 0 0 GPRESSURE: 14350 0 0 0 0 0 0 0 0 0 PRESSAVG: 14350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14350 0 0 0 0 0 0 0 0 0 ENERGY: 14350 231.3919 736.4214 306.5864 39.6075 -22971.8226 1610.9162 5.5620 0.0000 4331.4147 -15709.9226 312.1391 -15690.9213 -15693.1811 310.7216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14350 WRITING COORDINATES TO DCD FILE AT STEP 14350 WRITING COORDINATES TO RESTART FILE AT STEP 14350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14350 FINISHED WRITING RESTART VELOCITIES 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 242.7217 712.4398 293.7703 38.1010 -22986.0494 1657.0286 6.7452 0.0000 4313.0787 -15722.1641 310.8177 -15704.2044 -15703.0775 309.3742 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 PRESSURE: 14450 0 0 0 0 0 0 0 0 0 GPRESSURE: 14450 0 0 0 0 0 0 0 0 0 PRESSAVG: 14450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14450 0 0 0 0 0 0 0 0 0 ENERGY: 14450 238.9511 739.2261 308.1357 47.4359 -23026.8670 1687.0061 3.5325 0.0000 4284.6088 -15717.9709 308.7660 -15698.0489 -15702.5625 311.7263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14450 WRITING COORDINATES TO DCD FILE AT STEP 14450 WRITING COORDINATES TO RESTART FILE AT STEP 14450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14450 FINISHED WRITING RESTART VELOCITIES 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 TIMING: 14500 CPU: 1395.28, 0.0962654/step Wall: 1429.44, 0.0989088/step, 2.34908 hours remaining, 24476 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 14500 239.7865 737.7848 302.4331 39.2685 -23016.0124 1655.8024 4.7189 0.0000 4350.3402 -15685.8779 313.5029 -15668.3541 -15665.2586 310.3603 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: 14550 0 0 0 0 0 0 0 0 0 GPRESSURE: 14550 0 0 0 0 0 0 0 0 0 PRESSAVG: 14550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14550 0 0 0 0 0 0 0 0 0 ENERGY: 14550 232.2043 721.7248 315.4486 47.3201 -22952.4517 1672.8765 5.8490 0.0000 4278.5153 -15678.5130 308.3269 -15661.5368 -15656.1731 311.5707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14550 WRITING COORDINATES TO DCD FILE AT STEP 14550 WRITING COORDINATES TO RESTART FILE AT STEP 14550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14550 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 237.7770 717.2366 306.5241 45.4460 -22748.3349 1529.3553 4.0460 0.0000 4214.1642 -15693.7857 303.6895 -15676.1992 -15674.2387 307.7526 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 PRESSURE: 14650 0 0 0 0 0 0 0 0 0 GPRESSURE: 14650 0 0 0 0 0 0 0 0 0 PRESSAVG: 14650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14650 0 0 0 0 0 0 0 0 0 ENERGY: 14650 210.3812 719.4367 310.6107 40.7404 -22875.1880 1663.5719 4.2515 0.0000 4269.4265 -15656.7693 307.6719 -15639.5389 -15637.9135 306.9627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14650 WRITING COORDINATES TO DCD FILE AT STEP 14650 WRITING COORDINATES TO RESTART FILE AT STEP 14650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14650 FINISHED WRITING RESTART VELOCITIES 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 234.4623 769.4490 304.4333 46.0763 -22778.0790 1539.1009 4.9711 0.0000 4283.0454 -15596.5408 308.6534 -15579.5480 -15576.3049 310.3217 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 PRESSURE: 14750 0 0 0 0 0 0 0 0 0 GPRESSURE: 14750 0 0 0 0 0 0 0 0 0 PRESSAVG: 14750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14750 0 0 0 0 0 0 0 0 0 ENERGY: 14750 225.5042 744.1964 309.8568 47.1936 -22970.3009 1630.3704 3.3013 0.0000 4332.5095 -15677.3687 312.2180 -15658.4698 -15660.0884 311.7313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14750 WRITING COORDINATES TO DCD FILE AT STEP 14750 WRITING COORDINATES TO RESTART FILE AT STEP 14750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14750 FINISHED WRITING RESTART VELOCITIES 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 238.6552 734.1628 315.9416 42.6818 -23064.0432 1728.5214 1.1385 0.0000 4312.9018 -15690.0401 310.8049 -15672.3222 -15668.5355 312.5271 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 PRESSURE: 14850 0 0 0 0 0 0 0 0 0 GPRESSURE: 14850 0 0 0 0 0 0 0 0 0 PRESSAVG: 14850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14850 0 0 0 0 0 0 0 0 0 ENERGY: 14850 234.5352 752.0641 314.7515 42.6380 -22787.5189 1497.3338 0.5382 0.0000 4307.6561 -15638.0020 310.4269 -15621.2193 -15616.7299 309.5866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14850 WRITING COORDINATES TO DCD FILE AT STEP 14850 WRITING COORDINATES TO RESTART FILE AT STEP 14850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14850 FINISHED WRITING RESTART VELOCITIES 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 257.9923 750.3505 301.8419 40.1468 -22919.8615 1564.6110 5.1079 0.0000 4361.0143 -15638.7966 314.2721 -15621.1699 -15617.4086 311.5875 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 PRESSURE: 14950 0 0 0 0 0 0 0 0 0 GPRESSURE: 14950 0 0 0 0 0 0 0 0 0 PRESSAVG: 14950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14950 0 0 0 0 0 0 0 0 0 ENERGY: 14950 226.4241 735.2390 310.0834 37.4174 -22885.7853 1598.7583 4.4524 0.0000 4337.6333 -15635.7773 312.5872 -15617.4436 -15616.9136 311.9206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14950 WRITING COORDINATES TO DCD FILE AT STEP 14950 WRITING COORDINATES TO RESTART FILE AT STEP 14950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14950 FINISHED WRITING RESTART VELOCITIES 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: 1443.32, 0.0960954/step Wall: 1478.37, 0.0978591/step, 2.31056 hours remaining, 24476 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 15000 225.4004 735.7038 320.0879 39.9797 -22878.5904 1619.6869 3.6060 0.0000 4313.7267 -15620.3990 310.8644 -15600.6952 -15604.5960 312.3947 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: 15050 0 0 0 0 0 0 0 0 0 GPRESSURE: 15050 0 0 0 0 0 0 0 0 0 PRESSAVG: 15050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15050 0 0 0 0 0 0 0 0 0 ENERGY: 15050 242.3893 720.3682 306.1910 46.3389 -22870.2827 1623.9240 4.6059 0.0000 4280.6634 -15645.8020 308.4817 -15627.3753 -15625.7473 311.0673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15050 WRITING COORDINATES TO DCD FILE AT STEP 15050 WRITING COORDINATES TO RESTART FILE AT STEP 15050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15050 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 251.7109 725.6156 291.1876 49.0619 -23015.1395 1673.3580 5.8107 0.0000 4315.6368 -15702.7580 311.0020 -15684.7738 -15680.1607 311.7840 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 PRESSURE: 15150 0 0 0 0 0 0 0 0 0 GPRESSURE: 15150 0 0 0 0 0 0 0 0 0 PRESSAVG: 15150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15150 0 0 0 0 0 0 0 0 0 ENERGY: 15150 263.2284 697.8274 307.7932 41.7240 -23048.3597 1694.9565 5.8402 0.0000 4372.7826 -15664.2075 315.1202 -15642.3564 -15655.0998 313.5215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15150 WRITING 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RESTART VELOCITIES PRESSURE: 15450 0 0 0 0 0 0 0 0 0 GPRESSURE: 15450 0 0 0 0 0 0 0 0 0 PRESSAVG: 15450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15450 0 0 0 0 0 0 0 0 0 ENERGY: 15450 224.5631 718.4768 296.7273 40.8331 -23003.8245 1680.6845 2.4644 0.0000 4263.1616 -15776.9136 307.2205 -15760.5018 -15753.3225 305.9912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15450 WRITING COORDINATES TO DCD FILE AT STEP 15450 WRITING COORDINATES TO RESTART FILE AT STEP 15450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15450 FINISHED WRITING RESTART VELOCITIES 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 TIMING: 15500 CPU: 1491.44, 0.0962234/step Wall: 1527.63, 0.0985163/step, 2.3124 hours remaining, 24476 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 15500 235.0561 736.5264 307.8002 45.4803 -22943.7970 1616.1437 1.9156 0.0000 4293.1937 -15707.6810 309.3847 -15687.5369 -15696.7204 308.2629 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: 15550 0 0 0 0 0 0 0 0 0 GPRESSURE: 15550 0 0 0 0 0 0 0 0 0 PRESSAVG: 15550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15550 0 0 0 0 0 0 0 0 0 ENERGY: 15550 230.9660 716.1377 306.6902 40.8618 -22951.2198 1621.4461 3.5441 0.0000 4376.9996 -15654.5743 315.4241 -15635.9113 -15638.0944 308.9086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15550 WRITING COORDINATES TO DCD FILE AT STEP 15550 WRITING COORDINATES TO RESTART FILE AT STEP 15550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15550 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 216.6603 734.1847 308.7205 39.2980 -22969.2163 1714.9334 3.7586 0.0000 4328.9151 -15622.7458 311.9589 -15605.2561 -15602.6747 309.5690 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 PRESSURE: 15650 0 0 0 0 0 0 0 0 0 GPRESSURE: 15650 0 0 0 0 0 0 0 0 0 PRESSAVG: 15650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15650 0 0 0 0 0 0 0 0 0 ENERGY: 15650 242.9256 733.1890 309.8691 40.5539 -22703.1078 1487.1599 5.1543 0.0000 4343.7089 -15540.5472 313.0250 -15523.0994 -15521.4363 309.3080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15650 WRITING 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4335.7399 -15544.8198 312.4507 -15526.8284 -15524.5584 311.1186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15750 WRITING COORDINATES TO DCD FILE AT STEP 15750 WRITING COORDINATES TO RESTART FILE AT STEP 15750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15750 FINISHED WRITING RESTART VELOCITIES 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 241.1970 751.2580 300.9669 38.7432 -22730.6634 1511.9449 1.6386 0.0000 4335.8450 -15549.0698 312.4583 -15530.8156 -15528.8131 312.4798 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 PRESSURE: 15850 0 0 0 0 0 0 0 0 0 GPRESSURE: 15850 0 0 0 0 0 0 0 0 0 PRESSAVG: 15850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15850 0 0 0 0 0 0 0 0 0 ENERGY: 15850 238.4633 744.3155 314.7744 46.7296 -22747.5316 1574.0395 3.0419 0.0000 4233.0575 -15593.1099 305.0510 -15574.6093 -15572.7391 310.0538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15850 WRITING COORDINATES TO DCD FILE AT STEP 15850 WRITING COORDINATES TO RESTART FILE AT STEP 15850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15850 FINISHED WRITING RESTART VELOCITIES 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 245.6049 749.1110 298.7293 49.7962 -22977.9239 1606.3636 5.6086 0.0000 4316.0214 -15706.6888 311.0298 -15688.4785 -15684.9778 308.0338 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 PRESSURE: 15950 0 0 0 0 0 0 0 0 0 GPRESSURE: 15950 0 0 0 0 0 0 0 0 0 PRESSAVG: 15950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15950 0 0 0 0 0 0 0 0 0 ENERGY: 15950 240.1323 765.9826 280.2253 40.4616 -22936.4337 1611.7503 1.5186 0.0000 4227.3859 -15768.9771 304.6423 -15748.8730 -15753.8609 310.1918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15950 WRITING COORDINATES TO DCD FILE AT STEP 15950 WRITING COORDINATES TO RESTART FILE AT STEP 15950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15950 FINISHED WRITING RESTART VELOCITIES 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: 1539.55, 0.0962294/step Wall: 1576.86, 0.0984545/step, 2.29727 hours remaining, 24580 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 16000 263.6410 714.2601 278.3315 37.2618 -22987.3004 1637.9821 2.6406 0.0000 4304.3390 -15748.8442 310.1879 -15729.9283 -15731.1654 308.9772 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: 16050 0 0 0 0 0 0 0 0 0 GPRESSURE: 16050 0 0 0 0 0 0 0 0 0 PRESSAVG: 16050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16050 0 0 0 0 0 0 0 0 0 ENERGY: 16050 225.4662 739.8972 284.4748 42.2247 -22891.2674 1612.6342 2.3685 0.0000 4230.4007 -15753.8011 304.8596 -15735.2086 -15734.7505 307.1742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16050 WRITING COORDINATES TO DCD FILE AT STEP 16050 WRITING COORDINATES TO RESTART FILE AT STEP 16050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16050 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 220.9994 709.9070 283.0415 38.9998 -22956.6498 1631.6652 5.7443 0.0000 4306.8065 -15759.4861 310.3657 -15740.9127 -15741.7692 307.1044 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 PRESSURE: 16150 0 0 0 0 0 0 0 0 0 GPRESSURE: 16150 0 0 0 0 0 0 0 0 0 PRESSAVG: 16150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16150 0 0 0 0 0 0 0 0 0 ENERGY: 16150 224.6872 707.9846 302.7480 47.5651 -22966.6117 1709.9449 5.5291 0.0000 4216.9622 -15751.1907 303.8912 -15731.0155 -15737.3146 308.5611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16150 WRITING COORDINATES TO DCD FILE AT STEP 16150 WRITING COORDINATES TO RESTART FILE AT STEP 16150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16150 FINISHED WRITING RESTART VELOCITIES 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 246.4425 702.6716 309.4803 41.5866 -23000.9083 1636.9272 1.5251 0.0000 4356.3878 -15705.8871 313.9387 -15686.9559 -15689.9084 310.2605 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 PRESSURE: 16250 0 0 0 0 0 0 0 0 0 GPRESSURE: 16250 0 0 0 0 0 0 0 0 0 PRESSAVG: 16250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16250 0 0 0 0 0 0 0 0 0 ENERGY: 16250 236.9537 696.8592 304.3361 40.6379 -22975.4780 1616.4309 7.7802 0.0000 4316.2589 -15756.2212 311.0469 -15739.3588 -15733.6994 309.8677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16250 WRITING COORDINATES TO DCD FILE AT STEP 16250 WRITING COORDINATES TO RESTART FILE AT STEP 16250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16250 FINISHED WRITING RESTART VELOCITIES 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 235.2461 704.9545 272.1166 38.3296 -22983.8694 1625.1264 5.1836 0.0000 4346.8856 -15756.0271 313.2539 -15736.5876 -15740.3221 307.5702 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 PRESSURE: 16350 0 0 0 0 0 0 0 0 0 GPRESSURE: 16350 0 0 0 0 0 0 0 0 0 PRESSAVG: 16350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16350 0 0 0 0 0 0 0 0 0 ENERGY: 16350 239.1742 741.7328 285.3374 37.9656 -23004.3497 1688.0586 5.9908 0.0000 4266.6009 -15739.4893 307.4683 -15722.0727 -15718.1575 310.6498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16350 WRITING COORDINATES TO DCD FILE AT STEP 16350 WRITING COORDINATES TO RESTART FILE AT STEP 16350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16350 FINISHED WRITING RESTART VELOCITIES 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 231.7056 710.0571 286.4366 40.0307 -22811.1449 1553.8318 3.3694 0.0000 4244.3502 -15741.3635 305.8648 -15724.3646 -15720.3800 306.7497 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 PRESSURE: 16450 0 0 0 0 0 0 0 0 0 GPRESSURE: 16450 0 0 0 0 0 0 0 0 0 PRESSAVG: 16450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16450 0 0 0 0 0 0 0 0 0 ENERGY: 16450 243.1657 679.1566 296.9684 44.0003 -22851.5655 1554.6504 2.1199 0.0000 4296.1524 -15735.3518 309.5979 -15717.0336 -15717.5049 308.2578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16450 WRITING COORDINATES TO DCD FILE AT STEP 16450 WRITING COORDINATES TO RESTART FILE AT STEP 16450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16450 FINISHED WRITING RESTART VELOCITIES 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 TIMING: 16500 CPU: 1587.79, 0.0964853/step Wall: 1626.37, 0.0990242/step, 2.29681 hours remaining, 24580 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 16500 247.3374 718.4517 303.9100 44.4302 -22986.2114 1660.0394 3.8941 0.0000 4296.7226 -15711.4260 309.6390 -15692.0310 -15696.0113 310.9466 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: 16550 0 0 0 0 0 0 0 0 0 GPRESSURE: 16550 0 0 0 0 0 0 0 0 0 PRESSAVG: 16550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16550 0 0 0 0 0 0 0 0 0 ENERGY: 16550 234.0306 750.3607 297.6955 43.3288 -22872.4042 1610.1996 3.4480 0.0000 4262.6807 -15670.6603 307.1858 -15650.1033 -15659.3296 308.7332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16550 WRITING COORDINATES TO DCD FILE AT STEP 16550 WRITING COORDINATES TO RESTART FILE AT STEP 16550 FINISHED WRITING RESTART COORDINATES 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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 17500 239.3022 697.2630 305.3547 41.1073 -22917.8090 1617.7900 4.5489 0.0000 4221.8139 -15790.6289 304.2408 -15774.1959 -15766.0289 308.5986 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: 17550 0 0 0 0 0 0 0 0 0 GPRESSURE: 17550 0 0 0 0 0 0 0 0 0 PRESSAVG: 17550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17550 0 0 0 0 0 0 0 0 0 ENERGY: 17550 231.7787 738.8855 300.4986 38.1785 -23022.2411 1653.0001 5.0227 0.0000 4229.8922 -15824.9847 304.8229 -15806.0929 -15807.7772 304.9472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17550 WRITING COORDINATES TO DCD FILE AT STEP 17550 WRITING COORDINATES TO RESTART FILE AT STEP 17550 FINISHED WRITING RESTART COORDINATES 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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 18000 248.5728 710.5770 296.7518 35.9253 -22917.6334 1645.3257 2.0826 0.0000 4344.2666 -15634.1315 313.0652 -15617.4668 -15612.1319 309.4205 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: 18050 0 0 0 0 0 0 0 0 0 GPRESSURE: 18050 0 0 0 0 0 0 0 0 0 PRESSAVG: 18050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18050 0 0 0 0 0 0 0 0 0 ENERGY: 18050 232.2494 753.6957 297.0277 51.8539 -22811.2794 1548.7603 2.1828 0.0000 4359.8707 -15565.6388 314.1897 -15547.8190 -15547.6145 311.5542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18050 WRITING COORDINATES TO DCD FILE AT STEP 18050 WRITING COORDINATES TO RESTART FILE AT STEP 18050 FINISHED WRITING RESTART COORDINATES 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4372.9227 -15582.2341 315.1303 -15561.8126 -15569.6493 314.8224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18250 WRITING COORDINATES TO DCD FILE AT STEP 18250 WRITING COORDINATES TO RESTART FILE AT STEP 18250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18250 FINISHED WRITING RESTART VELOCITIES 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 225.5766 698.4872 307.6583 44.3961 -22825.7445 1589.6926 4.0256 0.0000 4279.5246 -15676.3834 308.3996 -15657.1021 -15659.5670 311.3426 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 PRESSURE: 18350 0 0 0 0 0 0 0 0 0 GPRESSURE: 18350 0 0 0 0 0 0 0 0 0 PRESSAVG: 18350 0 0 0 0 0 0 0 0 0 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RESTART VELOCITIES PRESSURE: 18450 0 0 0 0 0 0 0 0 0 GPRESSURE: 18450 0 0 0 0 0 0 0 0 0 PRESSAVG: 18450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18450 0 0 0 0 0 0 0 0 0 ENERGY: 18450 232.4562 672.4972 326.1288 42.5405 -22850.8875 1616.0413 6.0732 0.0000 4374.6071 -15580.5432 315.2517 -15563.3768 -15560.4466 313.1623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18450 WRITING COORDINATES TO DCD FILE AT STEP 18450 WRITING COORDINATES TO RESTART FILE AT STEP 18450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18450 FINISHED WRITING RESTART VELOCITIES 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 TIMING: 18500 CPU: 1780.34, 0.0961654/step Wall: 1823.65, 0.0989523/step, 2.24017 hours remaining, 24704 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 18500 237.0908 703.0642 314.9051 40.4553 -22819.5631 1556.2245 7.5158 0.0000 4409.3541 -15550.9532 317.7557 -15532.9320 -15533.4842 313.0438 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: 18550 0 0 0 0 0 0 0 0 0 GPRESSURE: 18550 0 0 0 0 0 0 0 0 0 PRESSAVG: 18550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18550 0 0 0 0 0 0 0 0 0 ENERGY: 18550 220.8122 702.1202 317.4001 38.4344 -22783.8381 1643.2203 5.0483 0.0000 4322.7395 -15534.0632 311.5139 -15516.5884 -15513.5239 313.1234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18550 WRITING COORDINATES TO DCD FILE AT STEP 18550 WRITING COORDINATES TO RESTART FILE AT STEP 18550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18550 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 237.7181 745.7452 306.4719 45.6276 -22780.4828 1573.2388 3.7338 0.0000 4307.7088 -15560.2387 310.4307 -15542.2330 -15541.3005 313.3013 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 PRESSURE: 18650 0 0 0 0 0 0 0 0 0 GPRESSURE: 18650 0 0 0 0 0 0 0 0 0 PRESSAVG: 18650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18650 0 0 0 0 0 0 0 0 0 ENERGY: 18650 226.5251 732.1650 309.2860 40.4154 -22867.0930 1642.4558 5.6704 0.0000 4276.1452 -15634.4301 308.1561 -15615.8005 -15616.4707 312.2382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18650 WRITING COORDINATES TO DCD FILE AT STEP 18650 WRITING COORDINATES TO RESTART FILE AT STEP 18650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18650 FINISHED WRITING RESTART VELOCITIES 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 249.0783 712.0333 316.0648 40.5115 -23018.1233 1640.9402 7.7181 0.0000 4380.2428 -15671.5342 315.6578 -15653.1026 -15651.8039 311.4553 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 PRESSURE: 18750 0 0 0 0 0 0 0 0 0 GPRESSURE: 18750 0 0 0 0 0 0 0 0 0 PRESSAVG: 18750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18750 0 0 0 0 0 0 0 0 0 ENERGY: 18750 208.7436 716.1923 312.1919 36.9098 -23013.8743 1684.5982 1.9991 0.0000 4349.5714 -15703.6680 313.4475 -15684.7440 -15686.9609 310.2248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18750 WRITING COORDINATES TO DCD FILE AT STEP 18750 WRITING COORDINATES TO RESTART FILE AT STEP 18750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18750 FINISHED WRITING RESTART VELOCITIES 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 266.9829 692.0940 303.4213 40.9420 -22904.0540 1594.0799 6.2400 0.0000 4363.7087 -15636.5850 314.4663 -15619.0282 -15617.0457 312.4861 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 PRESSURE: 18850 0 0 0 0 0 0 0 0 0 GPRESSURE: 18850 0 0 0 0 0 0 0 0 0 PRESSAVG: 18850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18850 0 0 0 0 0 0 0 0 0 ENERGY: 18850 250.0495 767.8153 287.2501 41.0059 -22924.9094 1622.8546 7.7925 0.0000 4256.1653 -15691.9762 306.7163 -15675.4644 -15668.6944 310.9021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18850 WRITING COORDINATES TO DCD FILE AT STEP 18850 WRITING COORDINATES TO RESTART FILE AT STEP 18850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18850 FINISHED WRITING RESTART VELOCITIES 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 215.5424 726.6790 297.6745 43.6061 -22933.6249 1607.2162 1.5070 0.0000 4275.1291 -15766.2707 308.0829 -15748.7450 -15746.4842 308.5302 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 PRESSURE: 18950 0 0 0 0 0 0 0 0 0 GPRESSURE: 18950 0 0 0 0 0 0 0 0 0 PRESSAVG: 18950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18950 0 0 0 0 0 0 0 0 0 ENERGY: 18950 242.6373 678.1626 299.5023 36.7369 -22792.6942 1524.1132 7.1414 0.0000 4301.0676 -15703.3329 309.9521 -15685.6226 -15683.8530 307.7906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18950 WRITING COORDINATES TO DCD FILE AT STEP 18950 WRITING COORDINATES TO RESTART FILE AT STEP 18950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18950 FINISHED WRITING RESTART VELOCITIES 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: 1828.34, 0.0959994/step Wall: 1872.65, 0.0980042/step, 2.20509 hours remaining, 24744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 19000 226.9977 697.8989 308.3777 37.8338 -22831.2089 1542.2591 4.4864 0.0000 4251.6832 -15761.6721 306.3933 -15743.9136 -15741.7844 309.6950 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: 19050 0 0 0 0 0 0 0 0 0 GPRESSURE: 19050 0 0 0 0 0 0 0 0 0 PRESSAVG: 19050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19050 0 0 0 0 0 0 0 0 0 ENERGY: 19050 244.9173 713.2429 312.9025 41.7914 -23033.2468 1702.2647 4.8645 0.0000 4294.7271 -15718.5364 309.4952 -15699.6591 -15703.3061 307.7262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19050 WRITING COORDINATES TO DCD FILE AT STEP 19050 WRITING COORDINATES TO RESTART FILE AT STEP 19050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19050 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 228.2778 714.8079 284.2139 45.0178 -22884.2488 1578.3503 4.3934 0.0000 4328.9820 -15700.2057 311.9637 -15684.3015 -15677.7037 309.8989 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 PRESSURE: 19150 0 0 0 0 0 0 0 0 0 GPRESSURE: 19150 0 0 0 0 0 0 0 0 0 PRESSAVG: 19150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19150 0 0 0 0 0 0 0 0 0 ENERGY: 19150 223.8591 688.7623 300.4503 48.6507 -22815.0575 1553.3242 6.5279 0.0000 4350.9508 -15642.5323 313.5469 -15626.3769 -15620.5576 310.8423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19150 WRITING COORDINATES TO DCD FILE AT STEP 19150 WRITING COORDINATES TO RESTART FILE AT STEP 19150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19150 FINISHED WRITING RESTART VELOCITIES 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 229.6415 701.2817 311.3606 39.8694 -22817.2809 1566.2531 6.0021 0.0000 4279.8989 -15682.9736 308.4266 -15664.4493 -15666.4961 309.0734 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 PRESSURE: 19250 0 0 0 0 0 0 0 0 0 GPRESSURE: 19250 0 0 0 0 0 0 0 0 0 PRESSAVG: 19250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19250 0 0 0 0 0 0 0 0 0 ENERGY: 19250 258.0206 694.2406 310.0165 42.7741 -22837.0390 1630.8644 8.8392 0.0000 4240.1446 -15652.1390 305.5618 -15634.0644 -15633.9281 310.9529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19250 WRITING COORDINATES TO DCD FILE AT STEP 19250 WRITING COORDINATES TO RESTART FILE AT STEP 19250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19250 FINISHED WRITING RESTART VELOCITIES 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 228.5707 722.5231 310.4146 42.6146 -23029.2897 1713.1430 3.3939 0.0000 4358.4415 -15650.1882 314.0867 -15633.4445 -15628.7233 312.7107 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 PRESSURE: 19350 0 0 0 0 0 0 0 0 0 GPRESSURE: 19350 0 0 0 0 0 0 0 0 0 PRESSAVG: 19350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19350 0 0 0 0 0 0 0 0 0 ENERGY: 19350 237.6557 725.5776 304.6638 44.6585 -22913.0847 1602.1806 2.9486 0.0000 4342.7483 -15652.6515 312.9558 -15633.1583 -15637.1768 313.4345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19350 WRITING COORDINATES TO DCD FILE AT STEP 19350 WRITING COORDINATES TO RESTART FILE AT STEP 19350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19350 FINISHED WRITING RESTART VELOCITIES 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 232.6460 704.1039 312.0665 39.5066 -22884.8212 1581.8007 2.9677 0.0000 4305.2313 -15706.4985 310.2522 -15687.6553 -15689.6999 309.7494 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 PRESSURE: 19450 0 0 0 0 0 0 0 0 0 GPRESSURE: 19450 0 0 0 0 0 0 0 0 0 PRESSAVG: 19450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19450 0 0 0 0 0 0 0 0 0 ENERGY: 19450 253.9978 707.9186 307.1688 42.5023 -22935.7880 1574.6583 0.8232 0.0000 4299.5281 -15749.1910 309.8412 -15729.5287 -15733.8574 308.7293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19450 WRITING COORDINATES TO DCD FILE AT STEP 19450 WRITING COORDINATES TO RESTART FILE AT STEP 19450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19450 FINISHED WRITING RESTART VELOCITIES 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 TIMING: 19500 CPU: 1876.44, 0.0961854/step Wall: 1921.81, 0.0983101/step, 2.19832 hours remaining, 24744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 19500 241.7394 694.4167 303.2430 43.5013 -22936.6695 1633.6699 4.0461 0.0000 4263.5287 -15752.5245 307.2469 -15735.9666 -15729.6642 309.6161 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: 19550 0 0 0 0 0 0 0 0 0 GPRESSURE: 19550 0 0 0 0 0 0 0 0 0 PRESSAVG: 19550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19550 0 0 0 0 0 0 0 0 0 ENERGY: 19550 235.4405 740.6535 310.5080 35.0966 -22926.1009 1584.7267 4.4152 0.0000 4280.1659 -15735.0944 308.4459 -15716.2578 -15719.0686 308.6440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19550 WRITING COORDINATES TO DCD FILE AT STEP 19550 WRITING COORDINATES TO RESTART FILE AT STEP 19550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19550 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 220.8776 727.3529 308.5204 36.8113 -22869.3271 1607.0869 4.4107 0.0000 4274.2601 -15690.0072 308.0203 -15672.2421 -15672.2134 308.5763 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 PRESSURE: 19650 0 0 0 0 0 0 0 0 0 GPRESSURE: 19650 0 0 0 0 0 0 0 0 0 PRESSAVG: 19650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19650 0 0 0 0 0 0 0 0 0 ENERGY: 19650 236.3085 726.5000 304.4025 43.5246 -22921.9446 1642.9388 8.0241 0.0000 4288.2398 -15672.0064 309.0277 -15655.0959 -15651.9598 309.7196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19650 WRITING 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RESTART VELOCITIES PRESSURE: 19950 0 0 0 0 0 0 0 0 0 GPRESSURE: 19950 0 0 0 0 0 0 0 0 0 PRESSAVG: 19950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19950 0 0 0 0 0 0 0 0 0 ENERGY: 19950 227.3231 713.7495 310.1981 41.0437 -22909.6638 1550.6141 3.5274 0.0000 4279.4922 -15783.7158 308.3973 -15764.5777 -15767.8962 306.5374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19950 WRITING COORDINATES TO DCD FILE AT STEP 19950 WRITING COORDINATES TO RESTART FILE AT STEP 19950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19950 FINISHED WRITING RESTART VELOCITIES 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: 1924.48, 0.0960954/step Wall: 1970.86, 0.0981045/step, 2.1801 hours remaining, 24744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 20000 247.1034 711.9129 313.1051 46.2232 -23016.7169 1707.8076 2.6074 0.0000 4232.9488 -15755.0085 305.0432 -15734.6037 -15743.4924 307.9751 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 PRESSURE: 20050 0 0 0 0 0 0 0 0 0 GPRESSURE: 20050 0 0 0 0 0 0 0 0 0 PRESSAVG: 20050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20050 0 0 0 0 0 0 0 0 0 ENERGY: 20050 252.6183 693.7516 300.5886 42.0293 -22983.9663 1627.7630 3.6096 0.0000 4288.8883 -15774.7175 309.0744 -15756.9667 -15755.1016 308.9890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20050 WRITING COORDINATES TO DCD FILE AT STEP 20050 WRITING COORDINATES TO RESTART FILE AT STEP 20050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20100 0 0 0 0 0 0 0 0 0 GPRESSURE: 20100 0 0 0 0 0 0 0 0 0 PRESSAVG: 20100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20100 0 0 0 0 0 0 0 0 0 ENERGY: 20100 233.0604 720.2747 315.3148 40.2800 -23026.1988 1604.9396 7.2295 0.0000 4340.6513 -15764.4486 312.8047 -15748.1093 -15742.4194 307.4236 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 PRESSURE: 20150 0 0 0 0 0 0 0 0 0 GPRESSURE: 20150 0 0 0 0 0 0 0 0 0 PRESSAVG: 20150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20150 0 0 0 0 0 0 0 0 0 ENERGY: 20150 238.3828 713.5745 318.3349 44.6207 -23118.1909 1711.4337 5.6262 0.0000 4362.8920 -15723.3261 314.4074 -15705.7186 -15704.3765 313.5522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20150 WRITING COORDINATES TO DCD FILE AT STEP 20150 WRITING COORDINATES TO RESTART FILE AT STEP 20150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20200 0 0 0 0 0 0 0 0 0 GPRESSURE: 20200 0 0 0 0 0 0 0 0 0 PRESSAVG: 20200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20200 0 0 0 0 0 0 0 0 0 ENERGY: 20200 252.7460 671.5811 318.2295 42.3599 -22905.0408 1614.3780 5.3653 0.0000 4264.0560 -15736.3251 307.2849 -15717.1477 -15720.9401 308.6518 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 PRESSURE: 20250 0 0 0 0 0 0 0 0 0 GPRESSURE: 20250 0 0 0 0 0 0 0 0 0 PRESSAVG: 20250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20250 0 0 0 0 0 0 0 0 0 ENERGY: 20250 210.3175 688.1059 305.5272 42.2192 -23078.4565 1708.3976 6.0633 0.0000 4374.1219 -15743.7039 315.2167 -15726.1559 -15722.9882 309.5448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20250 WRITING COORDINATES TO DCD FILE AT STEP 20250 WRITING COORDINATES TO RESTART FILE AT STEP 20250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20300 0 0 0 0 0 0 0 0 0 GPRESSURE: 20300 0 0 0 0 0 0 0 0 0 PRESSAVG: 20300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20300 0 0 0 0 0 0 0 0 0 ENERGY: 20300 226.7841 738.7589 311.2182 44.1633 -23039.2912 1643.2968 2.7064 0.0000 4291.4612 -15780.9023 309.2598 -15762.1734 -15762.9437 308.5532 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 PRESSURE: 20350 0 0 0 0 0 0 0 0 0 GPRESSURE: 20350 0 0 0 0 0 0 0 0 0 PRESSAVG: 20350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20350 0 0 0 0 0 0 0 0 0 ENERGY: 20350 230.6320 715.2246 326.2316 38.9829 -23194.3443 1733.7213 9.6757 0.0000 4345.9579 -15793.9184 313.1871 -15776.1733 -15774.9163 307.0587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20350 WRITING COORDINATES TO DCD FILE AT STEP 20350 WRITING COORDINATES TO RESTART FILE AT STEP 20350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20400 0 0 0 0 0 0 0 0 0 GPRESSURE: 20400 0 0 0 0 0 0 0 0 0 PRESSAVG: 20400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20400 0 0 0 0 0 0 0 0 0 ENERGY: 20400 245.7235 686.1140 311.1243 38.1965 -23016.9469 1648.0648 9.8099 0.0000 4269.9233 -15807.9907 307.7077 -15792.8941 -15779.6975 308.4922 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 PRESSURE: 20450 0 0 0 0 0 0 0 0 0 GPRESSURE: 20450 0 0 0 0 0 0 0 0 0 PRESSAVG: 20450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20450 0 0 0 0 0 0 0 0 0 ENERGY: 20450 252.1254 695.2382 324.1523 46.7091 -23085.5464 1715.2477 2.2225 0.0000 4262.9590 -15786.8921 307.2059 -15768.1447 -15769.8579 308.1184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20450 WRITING COORDINATES TO DCD FILE AT STEP 20450 WRITING COORDINATES TO RESTART FILE AT STEP 20450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20500 0 0 0 0 0 0 0 0 0 GPRESSURE: 20500 0 0 0 0 0 0 0 0 0 PRESSAVG: 20500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20500 0 0 0 0 0 0 0 0 0 TIMING: 20500 CPU: 1972.5, 0.0960294/step Wall: 2020.19, 0.0986594/step, 2.17873 hours remaining, 24744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 20500 245.8973 713.2191 333.9308 45.8915 -23141.3161 1728.9312 4.9459 0.0000 4378.4891 -15690.0113 315.5314 -15671.9737 -15671.4695 311.5806 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 PRESSURE: 20550 0 0 0 0 0 0 0 0 0 GPRESSURE: 20550 0 0 0 0 0 0 0 0 0 PRESSAVG: 20550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20550 0 0 0 0 0 0 0 0 0 ENERGY: 20550 251.3234 695.7062 314.6107 44.3500 -22916.5959 1617.9176 4.6778 0.0000 4217.2764 -15770.7338 303.9138 -15752.3840 -15752.4043 310.8567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20550 WRITING COORDINATES TO DCD FILE AT STEP 20550 WRITING COORDINATES TO RESTART FILE AT STEP 20550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20600 0 0 0 0 0 0 0 0 0 GPRESSURE: 20600 0 0 0 0 0 0 0 0 0 PRESSAVG: 20600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20600 0 0 0 0 0 0 0 0 0 ENERGY: 20600 249.3013 710.9882 311.4706 43.5438 -22861.0360 1514.1545 1.7726 0.0000 4306.0730 -15723.7320 310.3128 -15705.9708 -15704.5550 307.5646 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 PRESSURE: 20650 0 0 0 0 0 0 0 0 0 GPRESSURE: 20650 0 0 0 0 0 0 0 0 0 PRESSAVG: 20650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20650 0 0 0 0 0 0 0 0 0 ENERGY: 20650 245.8379 704.2951 329.5639 47.7364 -22881.0954 1582.7089 1.7223 0.0000 4232.8722 -15736.3587 305.0377 -15718.6965 -15716.6204 310.7801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20650 WRITING COORDINATES TO DCD FILE AT STEP 20650 WRITING COORDINATES TO RESTART FILE AT STEP 20650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20700 0 0 0 0 0 0 0 0 0 GPRESSURE: 20700 0 0 0 0 0 0 0 0 0 PRESSAVG: 20700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20700 0 0 0 0 0 0 0 0 0 ENERGY: 20700 232.2501 735.7300 326.4137 39.7571 -22822.5581 1509.9493 4.6327 0.0000 4272.0970 -15701.7283 307.8644 -15684.0914 -15684.4720 308.0968 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 PRESSURE: 20750 0 0 0 0 0 0 0 0 0 GPRESSURE: 20750 0 0 0 0 0 0 0 0 0 PRESSAVG: 20750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20750 0 0 0 0 0 0 0 0 0 ENERGY: 20750 241.1030 719.9288 302.4966 43.8954 -22875.8358 1579.4120 8.2486 0.0000 4234.0032 -15746.7482 305.1192 -15727.5596 -15731.1759 309.6610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20750 WRITING COORDINATES TO DCD FILE AT STEP 20750 WRITING COORDINATES TO RESTART FILE AT STEP 20750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20800 0 0 0 0 0 0 0 0 0 GPRESSURE: 20800 0 0 0 0 0 0 0 0 0 PRESSAVG: 20800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20800 0 0 0 0 0 0 0 0 0 ENERGY: 20800 253.1220 701.2528 307.5651 48.0273 -22832.6162 1497.8858 8.9899 0.0000 4301.5486 -15714.2247 309.9868 -15698.7413 -15689.3341 307.6986 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 PRESSURE: 20850 0 0 0 0 0 0 0 0 0 GPRESSURE: 20850 0 0 0 0 0 0 0 0 0 PRESSAVG: 20850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20850 0 0 0 0 0 0 0 0 0 ENERGY: 20850 242.3708 714.3752 312.7277 35.0794 -23011.3369 1727.3140 0.9098 0.0000 4254.4409 -15724.1189 306.5920 -15704.5918 -15709.8843 309.3929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20850 WRITING COORDINATES TO DCD FILE AT STEP 20850 WRITING COORDINATES TO RESTART FILE AT STEP 20850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20900 0 0 0 0 0 0 0 0 0 GPRESSURE: 20900 0 0 0 0 0 0 0 0 0 PRESSAVG: 20900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20900 0 0 0 0 0 0 0 0 0 ENERGY: 20900 240.1531 718.0240 294.8371 40.3132 -23054.9830 1680.1415 1.2208 0.0000 4326.0247 -15754.2686 311.7506 -15737.0982 -15731.4148 310.2494 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 PRESSURE: 20950 0 0 0 0 0 0 0 0 0 GPRESSURE: 20950 0 0 0 0 0 0 0 0 0 PRESSAVG: 20950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20950 0 0 0 0 0 0 0 0 0 ENERGY: 20950 266.0395 732.6077 285.9737 37.2122 -22916.9902 1600.2447 3.4213 0.0000 4276.1451 -15715.3459 308.1561 -15697.1343 -15697.0228 308.1228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20950 WRITING COORDINATES TO DCD FILE AT STEP 20950 WRITING COORDINATES TO RESTART FILE AT STEP 20950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21000 0 0 0 0 0 0 0 0 0 GPRESSURE: 21000 0 0 0 0 0 0 0 0 0 PRESSAVG: 21000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21000 0 0 0 0 0 0 0 0 0 TIMING: 21000 CPU: 2020.4, 0.0958114/step Wall: 2069.06, 0.0977482/step, 2.14503 hours remaining, 24744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 21000 229.2571 708.5474 309.9241 38.2185 -22876.5992 1568.9113 4.6220 0.0000 4237.6191 -15779.4997 305.3798 -15760.3602 -15763.3892 307.3226 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 PRESSURE: 21050 0 0 0 0 0 0 0 0 0 GPRESSURE: 21050 0 0 0 0 0 0 0 0 0 PRESSAVG: 21050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21050 0 0 0 0 0 0 0 0 0 ENERGY: 21050 241.9413 703.3662 302.8441 44.6633 -22876.3201 1592.8037 2.3896 0.0000 4248.5514 -15739.7604 306.1676 -15718.6146 -15729.8519 306.1841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21050 WRITING COORDINATES TO DCD FILE AT STEP 21050 WRITING COORDINATES TO RESTART FILE AT STEP 21050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21100 0 0 0 0 0 0 0 0 0 GPRESSURE: 21100 0 0 0 0 0 0 0 0 0 PRESSAVG: 21100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21100 0 0 0 0 0 0 0 0 0 ENERGY: 21100 231.7342 680.5958 303.7566 46.7715 -22891.7036 1633.0270 1.4522 0.0000 4277.3186 -15717.0476 308.2407 -15698.6603 -15699.0675 308.7790 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 PRESSURE: 21150 0 0 0 0 0 0 0 0 0 GPRESSURE: 21150 0 0 0 0 0 0 0 0 0 PRESSAVG: 21150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21150 0 0 0 0 0 0 0 0 0 ENERGY: 21150 236.6807 726.9267 301.2987 45.8213 -22899.1609 1658.2337 3.4632 0.0000 4268.8933 -15657.8433 307.6335 -15637.3892 -15647.1406 307.4125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21150 WRITING 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4321.8326 -15672.7478 311.4485 -15655.7592 -15653.6502 308.8935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21250 WRITING COORDINATES TO DCD FILE AT STEP 21250 WRITING COORDINATES TO RESTART FILE AT STEP 21250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21300 0 0 0 0 0 0 0 0 0 GPRESSURE: 21300 0 0 0 0 0 0 0 0 0 PRESSAVG: 21300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21300 0 0 0 0 0 0 0 0 0 ENERGY: 21300 257.1611 752.8837 304.6699 38.7448 -22880.9962 1607.0749 4.3669 0.0000 4310.5366 -15605.5584 310.6345 -15587.5159 -15589.2607 310.7068 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 PRESSURE: 21350 0 0 0 0 0 0 0 0 0 GPRESSURE: 21350 0 0 0 0 0 0 0 0 0 PRESSAVG: 21350 0 0 0 0 0 0 0 0 0 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RESTART VELOCITIES PRESSURE: 21450 0 0 0 0 0 0 0 0 0 GPRESSURE: 21450 0 0 0 0 0 0 0 0 0 PRESSAVG: 21450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21450 0 0 0 0 0 0 0 0 0 ENERGY: 21450 245.0937 728.3629 316.3703 42.4698 -22885.7157 1617.7457 2.7547 0.0000 4260.7636 -15672.1550 307.0477 -15651.1555 -15660.5312 310.7285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21450 WRITING COORDINATES TO DCD FILE AT STEP 21450 WRITING COORDINATES TO RESTART FILE AT STEP 21450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21500 0 0 0 0 0 0 0 0 0 GPRESSURE: 21500 0 0 0 0 0 0 0 0 0 PRESSAVG: 21500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21500 0 0 0 0 0 0 0 0 0 TIMING: 21500 CPU: 2068.33, 0.0958594/step Wall: 2117.99, 0.0978461/step, 2.13359 hours remaining, 24744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 21500 230.3177 687.3824 290.9035 38.1560 -22663.3664 1507.0669 5.5411 0.0000 4237.0255 -15666.9732 305.3370 -15650.9378 -15643.5859 307.6416 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 PRESSURE: 21550 0 0 0 0 0 0 0 0 0 GPRESSURE: 21550 0 0 0 0 0 0 0 0 0 PRESSAVG: 21550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21550 0 0 0 0 0 0 0 0 0 ENERGY: 21550 222.8791 716.8164 294.6456 39.6410 -22828.5316 1601.6973 1.9387 0.0000 4314.3840 -15636.5295 310.9118 -15620.3343 -15614.1381 307.0440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21550 WRITING COORDINATES TO DCD FILE AT STEP 21550 WRITING COORDINATES TO RESTART FILE AT STEP 21550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21600 0 0 0 0 0 0 0 0 0 GPRESSURE: 21600 0 0 0 0 0 0 0 0 0 PRESSAVG: 21600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21600 0 0 0 0 0 0 0 0 0 ENERGY: 21600 229.6740 698.1918 314.8760 42.2278 -22765.4405 1546.0412 6.2659 0.0000 4308.1354 -15620.0284 310.4615 -15598.9792 -15608.9239 312.1137 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 PRESSURE: 21650 0 0 0 0 0 0 0 0 0 GPRESSURE: 21650 0 0 0 0 0 0 0 0 0 PRESSAVG: 21650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21650 0 0 0 0 0 0 0 0 0 ENERGY: 21650 244.9916 711.2302 309.3545 39.3895 -22800.5758 1580.3187 4.6390 0.0000 4287.6565 -15622.9957 308.9857 -15604.1468 -15605.0021 311.0246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21650 WRITING COORDINATES TO DCD FILE AT STEP 21650 WRITING COORDINATES TO RESTART FILE AT STEP 21650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21700 0 0 0 0 0 0 0 0 0 GPRESSURE: 21700 0 0 0 0 0 0 0 0 0 PRESSAVG: 21700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21700 0 0 0 0 0 0 0 0 0 ENERGY: 21700 242.5468 754.4318 308.4529 44.9808 -22877.9657 1622.3227 4.2907 0.0000 4297.5924 -15603.3475 309.7017 -15583.0203 -15589.3559 312.0496 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 PRESSURE: 21750 0 0 0 0 0 0 0 0 0 GPRESSURE: 21750 0 0 0 0 0 0 0 0 0 PRESSAVG: 21750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21750 0 0 0 0 0 0 0 0 0 ENERGY: 21750 265.8784 690.0143 304.4322 46.1613 -22885.3479 1561.2305 1.8933 0.0000 4315.2711 -15700.4668 310.9757 -15681.1382 -15681.8614 311.6164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21750 WRITING COORDINATES TO DCD FILE AT STEP 21750 WRITING COORDINATES TO RESTART FILE AT STEP 21750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21800 0 0 0 0 0 0 0 0 0 GPRESSURE: 21800 0 0 0 0 0 0 0 0 0 PRESSAVG: 21800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21800 0 0 0 0 0 0 0 0 0 ENERGY: 21800 223.5640 744.6981 301.4580 49.3894 -23037.4603 1780.8074 4.5237 0.0000 4226.5332 -15706.4866 304.5809 -15687.1803 -15689.3375 310.2622 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 PRESSURE: 21850 0 0 0 0 0 0 0 0 0 GPRESSURE: 21850 0 0 0 0 0 0 0 0 0 PRESSAVG: 21850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21850 0 0 0 0 0 0 0 0 0 ENERGY: 21850 246.3463 708.6620 302.5648 42.2331 -23076.0411 1693.8860 2.0358 0.0000 4345.1016 -15735.2115 313.1254 -15716.2068 -15717.6976 311.4177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21850 WRITING COORDINATES TO DCD FILE AT STEP 21850 WRITING COORDINATES TO RESTART FILE AT STEP 21850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21900 0 0 0 0 0 0 0 0 0 GPRESSURE: 21900 0 0 0 0 0 0 0 0 0 PRESSAVG: 21900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21900 0 0 0 0 0 0 0 0 0 ENERGY: 21900 243.8987 735.4031 310.5550 37.8513 -23043.6277 1730.2227 3.0251 0.0000 4270.3753 -15712.2966 307.7403 -15693.8006 -15694.2229 308.5003 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 PRESSURE: 21950 0 0 0 0 0 0 0 0 0 GPRESSURE: 21950 0 0 0 0 0 0 0 0 0 PRESSAVG: 21950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21950 0 0 0 0 0 0 0 0 0 ENERGY: 21950 252.6526 733.5774 300.3016 47.6074 -23005.5290 1661.3188 3.2096 0.0000 4313.9294 -15692.9321 310.8790 -15674.6175 -15673.5089 311.7067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21950 WRITING COORDINATES TO DCD FILE AT STEP 21950 WRITING COORDINATES TO RESTART FILE AT STEP 21950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 22000 0 0 0 0 0 0 0 0 0 GPRESSURE: 22000 0 0 0 0 0 0 0 0 0 PRESSAVG: 22000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22000 0 0 0 0 0 0 0 0 0 TIMING: 22000 CPU: 2116.32, 0.0959634/step Wall: 2167.11, 0.0982373/step, 2.12848 hours remaining, 24744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 22000 233.0479 734.3881 317.7731 49.9182 -22973.5147 1680.8628 2.1668 0.0000 4289.8473 -15665.5103 309.1435 -15647.9251 -15644.5000 311.3954 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 PRESSURE: 22050 0 0 0 0 0 0 0 0 0 GPRESSURE: 22050 0 0 0 0 0 0 0 0 0 PRESSAVG: 22050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22050 0 0 0 0 0 0 0 0 0 ENERGY: 22050 234.2266 710.3047 295.0289 39.5886 -23136.6239 1746.9962 0.3382 0.0000 4367.0925 -15743.0482 314.7101 -15725.4224 -15721.1065 310.2370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22050 WRITING COORDINATES TO DCD FILE AT STEP 22050 WRITING COORDINATES TO RESTART FILE AT STEP 22050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 22100 0 0 0 0 0 0 0 0 0 GPRESSURE: 22100 0 0 0 0 0 0 0 0 0 PRESSAVG: 22100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22100 0 0 0 0 0 0 0 0 0 ENERGY: 22100 244.8720 693.1466 297.9800 40.7276 -22997.9701 1727.9895 2.0238 0.0000 4270.4922 -15720.7383 307.7487 -15701.8392 -15703.7132 310.0617 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 PRESSURE: 22150 0 0 0 0 0 0 0 0 0 GPRESSURE: 22150 0 0 0 0 0 0 0 0 0 PRESSAVG: 22150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22150 0 0 0 0 0 0 0 0 0 ENERGY: 22150 252.2552 730.8762 307.6781 42.5237 -22945.6524 1624.0757 4.9168 0.0000 4254.1340 -15729.1927 306.5699 -15710.8485 -15711.2868 309.0436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22150 WRITING COORDINATES TO DCD FILE AT STEP 22150 WRITING COORDINATES TO RESTART FILE AT STEP 22150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 22200 0 0 0 0 0 0 0 0 0 GPRESSURE: 22200 0 0 0 0 0 0 0 0 0 PRESSAVG: 22200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22200 0 0 0 0 0 0 0 0 0 ENERGY: 22200 232.7987 693.4848 301.5939 43.9402 -22906.3830 1642.5122 3.3038 0.0000 4337.0610 -15651.6885 312.5459 -15632.4806 -15637.5095 311.8066 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 PRESSURE: 22250 0 0 0 0 0 0 0 0 0 GPRESSURE: 22250 0 0 0 0 0 0 0 0 0 PRESSAVG: 22250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22250 0 0 0 0 0 0 0 0 0 ENERGY: 22250 254.6206 751.5672 292.3540 43.3652 -22966.4435 1631.3582 4.4027 0.0000 4340.8646 -15647.9111 312.8201 -15630.1193 -15628.7362 312.4516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22250 WRITING COORDINATES TO DCD FILE AT STEP 22250 WRITING COORDINATES TO RESTART FILE AT STEP 22250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 22300 0 0 0 0 0 0 0 0 0 GPRESSURE: 22300 0 0 0 0 0 0 0 0 0 PRESSAVG: 22300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22300 0 0 0 0 0 0 0 0 0 ENERGY: 22300 249.0790 710.0199 297.6750 36.2134 -23068.2787 1711.0713 4.8801 0.0000 4369.4499 -15689.8901 314.8800 -15672.2294 -15667.1677 313.8227 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 PRESSURE: 22350 0 0 0 0 0 0 0 0 0 GPRESSURE: 22350 0 0 0 0 0 0 0 0 0 PRESSAVG: 22350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22350 0 0 0 0 0 0 0 0 0 ENERGY: 22350 236.4938 729.8576 298.4360 44.0905 -22930.7229 1591.9561 5.4950 0.0000 4339.9660 -15684.4279 312.7553 -15667.2539 -15662.2148 311.0099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22350 WRITING COORDINATES TO DCD FILE AT STEP 22350 WRITING COORDINATES TO RESTART FILE AT STEP 22350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 22400 0 0 0 0 0 0 0 0 0 GPRESSURE: 22400 0 0 0 0 0 0 0 0 0 PRESSAVG: 22400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22400 0 0 0 0 0 0 0 0 0 ENERGY: 22400 243.8363 727.0043 298.9717 44.7268 -23005.6731 1687.2644 3.7617 0.0000 4365.1873 -15634.9205 314.5728 -15618.4726 -15612.4254 309.3263 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 PRESSURE: 22450 0 0 0 0 0 0 0 0 0 GPRESSURE: 22450 0 0 0 0 0 0 0 0 0 PRESSAVG: 22450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22450 0 0 0 0 0 0 0 0 0 ENERGY: 22450 266.6469 696.6146 313.8499 47.0927 -22889.9840 1632.1680 5.8916 0.0000 4311.4085 -15616.3117 310.6973 -15598.1264 -15597.8433 313.1175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22450 WRITING COORDINATES TO DCD FILE AT STEP 22450 WRITING COORDINATES TO RESTART FILE AT STEP 22450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 22500 0 0 0 0 0 0 0 0 0 GPRESSURE: 22500 0 0 0 0 0 0 0 0 0 PRESSAVG: 22500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22500 0 0 0 0 0 0 0 0 0 TIMING: 22500 CPU: 2164.35, 0.0960754/step Wall: 2216.39, 0.0985739/step, 2.12208 hours remaining, 24780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 22500 248.1847 717.0379 289.4085 36.8102 -22899.7418 1631.5948 2.5321 0.0000 4354.4657 -15619.7079 313.8002 -15600.6680 -15602.9509 311.6518 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 PRESSURE: 22550 0 0 0 0 0 0 0 0 0 GPRESSURE: 22550 0 0 0 0 0 0 0 0 0 PRESSAVG: 22550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22550 0 0 0 0 0 0 0 0 0 ENERGY: 22550 240.2474 699.0877 307.3107 46.8553 -22817.4614 1524.0092 4.6611 0.0000 4307.9180 -15687.3719 310.4458 -15669.5658 -15665.9375 311.3371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22550 WRITING COORDINATES TO DCD FILE AT STEP 22550 WRITING COORDINATES TO RESTART FILE AT STEP 22550 FINISHED WRITING RESTART COORDINATES 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RESTART VELOCITIES PRESSURE: 22950 0 0 0 0 0 0 0 0 0 GPRESSURE: 22950 0 0 0 0 0 0 0 0 0 PRESSAVG: 22950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22950 0 0 0 0 0 0 0 0 0 ENERGY: 22950 253.5619 753.6431 307.1127 51.2747 -22987.3375 1671.0325 6.8956 0.0000 4343.7414 -15600.0757 313.0274 -15583.1629 -15575.8809 314.4488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22950 WRITING COORDINATES TO DCD FILE AT STEP 22950 WRITING COORDINATES TO RESTART FILE AT STEP 22950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 23000 0 0 0 0 0 0 0 0 0 GPRESSURE: 23000 0 0 0 0 0 0 0 0 0 PRESSAVG: 23000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23000 0 0 0 0 0 0 0 0 0 TIMING: 23000 CPU: 2212.4, 0.0961014/step Wall: 2265.39, 0.0979836/step, 2.09576 hours remaining, 24780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 23000 232.6497 724.7657 312.3484 51.1610 -22877.8624 1659.2917 2.2321 0.0000 4332.8678 -15562.5458 312.2438 -15544.8294 -15542.3096 315.2174 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 PRESSURE: 23050 0 0 0 0 0 0 0 0 0 GPRESSURE: 23050 0 0 0 0 0 0 0 0 0 PRESSAVG: 23050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23050 0 0 0 0 0 0 0 0 0 ENERGY: 23050 248.6414 700.3886 288.0108 42.2901 -22910.7262 1696.5246 6.8111 0.0000 4305.2306 -15622.8289 310.2521 -15602.7197 -15608.9575 313.4058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23050 WRITING COORDINATES TO DCD FILE AT STEP 23050 WRITING COORDINATES TO RESTART FILE AT STEP 23050 FINISHED WRITING RESTART COORDINATES 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RESTART VELOCITIES PRESSURE: 23450 0 0 0 0 0 0 0 0 0 GPRESSURE: 23450 0 0 0 0 0 0 0 0 0 PRESSAVG: 23450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23450 0 0 0 0 0 0 0 0 0 ENERGY: 23450 217.9423 728.8508 292.7748 44.0304 -22889.0007 1628.3630 2.4119 0.0000 4316.5820 -15658.0453 311.0702 -15640.3599 -15636.5292 310.8067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23450 WRITING COORDINATES TO DCD FILE AT STEP 23450 WRITING COORDINATES TO RESTART FILE AT STEP 23450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 23500 0 0 0 0 0 0 0 0 0 GPRESSURE: 23500 0 0 0 0 0 0 0 0 0 PRESSAVG: 23500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23500 0 0 0 0 0 0 0 0 0 TIMING: 23500 CPU: 2260.33, 0.0958534/step Wall: 2314.29, 0.0978163/step, 2.0786 hours remaining, 24780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 23500 222.4017 708.2204 292.0680 46.0376 -22950.1414 1677.0312 3.5267 0.0000 4304.4715 -15696.3842 310.1974 -15677.6961 -15679.7065 310.8656 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 PRESSURE: 23550 0 0 0 0 0 0 0 0 0 GPRESSURE: 23550 0 0 0 0 0 0 0 0 0 PRESSAVG: 23550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23550 0 0 0 0 0 0 0 0 0 ENERGY: 23550 252.6878 740.1054 309.6569 38.4441 -22975.7117 1606.4299 6.9183 0.0000 4298.8979 -15722.5715 309.7958 -15705.2799 -15702.6028 309.9828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23550 WRITING COORDINATES TO DCD FILE AT STEP 23550 WRITING COORDINATES TO RESTART FILE AT STEP 23550 FINISHED WRITING RESTART COORDINATES 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RESTART VELOCITIES PRESSURE: 23950 0 0 0 0 0 0 0 0 0 GPRESSURE: 23950 0 0 0 0 0 0 0 0 0 PRESSAVG: 23950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23950 0 0 0 0 0 0 0 0 0 ENERGY: 23950 255.2955 712.2714 303.6202 42.6533 -22890.2349 1545.5799 6.4109 0.0000 4376.4740 -15647.9298 315.3862 -15629.0551 -15631.1286 310.8554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23950 WRITING COORDINATES TO DCD FILE AT STEP 23950 WRITING COORDINATES TO RESTART FILE AT STEP 23950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24000 0 0 0 0 0 0 0 0 0 GPRESSURE: 24000 0 0 0 0 0 0 0 0 0 PRESSAVG: 24000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24000 0 0 0 0 0 0 0 0 0 TIMING: 24000 CPU: 2308.31, 0.0959654/step Wall: 2363.27, 0.0979436/step, 2.0677 hours remaining, 24780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 24000 245.6520 742.1585 302.3898 48.2078 -22922.1124 1613.8115 2.0989 0.0000 4268.9604 -15698.8335 307.6383 -15682.9985 -15673.3984 309.6929 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 PRESSURE: 24050 0 0 0 0 0 0 0 0 0 GPRESSURE: 24050 0 0 0 0 0 0 0 0 0 PRESSAVG: 24050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24050 0 0 0 0 0 0 0 0 0 ENERGY: 24050 230.6118 731.4221 317.2160 47.8447 -22928.1437 1606.4331 2.5669 0.0000 4269.7108 -15722.3383 307.6924 -15705.1457 -15701.2835 307.5818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24050 WRITING COORDINATES TO DCD FILE AT STEP 24050 WRITING COORDINATES TO RESTART FILE AT STEP 24050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24100 0 0 0 0 0 0 0 0 0 GPRESSURE: 24100 0 0 0 0 0 0 0 0 0 PRESSAVG: 24100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24100 0 0 0 0 0 0 0 0 0 ENERGY: 24100 242.9110 736.5493 285.5277 36.8879 -22869.7312 1598.4344 5.1723 0.0000 4213.0942 -15751.1546 303.6124 -15731.3684 -15736.4384 307.6509 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 PRESSURE: 24150 0 0 0 0 0 0 0 0 0 GPRESSURE: 24150 0 0 0 0 0 0 0 0 0 PRESSAVG: 24150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24150 0 0 0 0 0 0 0 0 0 ENERGY: 24150 259.5100 701.5897 289.4514 40.4977 -23035.6388 1664.5336 4.7534 0.0000 4331.8444 -15743.4586 312.1700 -15725.4879 -15725.2274 307.7782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24150 WRITING COORDINATES TO DCD FILE AT STEP 24150 WRITING COORDINATES TO RESTART FILE AT STEP 24150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24200 0 0 0 0 0 0 0 0 0 GPRESSURE: 24200 0 0 0 0 0 0 0 0 0 PRESSAVG: 24200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24200 0 0 0 0 0 0 0 0 0 ENERGY: 24200 239.7072 710.0846 295.4489 34.0202 -22953.8641 1526.7169 4.6301 0.0000 4430.9037 -15712.3524 319.3086 -15695.8883 -15689.3988 311.5452 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 PRESSURE: 24250 0 0 0 0 0 0 0 0 0 GPRESSURE: 24250 0 0 0 0 0 0 0 0 0 PRESSAVG: 24250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24250 0 0 0 0 0 0 0 0 0 ENERGY: 24250 238.8421 709.7658 293.0581 37.9502 -23013.1297 1656.0510 2.0218 0.0000 4352.5296 -15722.9111 313.6607 -15705.4021 -15703.9463 309.0911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24250 WRITING COORDINATES TO DCD FILE AT STEP 24250 WRITING COORDINATES TO RESTART FILE AT STEP 24250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24300 0 0 0 0 0 0 0 0 0 GPRESSURE: 24300 0 0 0 0 0 0 0 0 0 PRESSAVG: 24300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24300 0 0 0 0 0 0 0 0 0 ENERGY: 24300 245.8227 709.6056 287.0826 42.8562 -22881.8056 1569.2622 6.1845 0.0000 4309.9572 -15711.0347 310.5927 -15693.1347 -15693.8429 307.4410 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 PRESSURE: 24350 0 0 0 0 0 0 0 0 0 GPRESSURE: 24350 0 0 0 0 0 0 0 0 0 PRESSAVG: 24350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24350 0 0 0 0 0 0 0 0 0 ENERGY: 24350 225.6426 673.5048 297.5226 47.3383 -22958.5560 1677.2280 6.0896 0.0000 4366.0351 -15665.1950 314.6339 -15645.7793 -15650.6009 312.4596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24350 WRITING COORDINATES TO DCD FILE AT STEP 24350 WRITING COORDINATES TO RESTART FILE AT STEP 24350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24400 0 0 0 0 0 0 0 0 0 GPRESSURE: 24400 0 0 0 0 0 0 0 0 0 PRESSAVG: 24400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24400 0 0 0 0 0 0 0 0 0 ENERGY: 24400 253.3519 751.5209 296.6036 39.7992 -22851.6509 1547.8461 3.3412 0.0000 4281.3304 -15677.8575 308.5298 -15656.9797 -15665.7441 310.1156 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 PRESSURE: 24450 0 0 0 0 0 0 0 0 0 GPRESSURE: 24450 0 0 0 0 0 0 0 0 0 PRESSAVG: 24450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24450 0 0 0 0 0 0 0 0 0 ENERGY: 24450 259.5167 691.1286 297.2489 36.3807 -22922.7464 1671.2532 6.1921 0.0000 4231.7522 -15729.2739 304.9570 -15709.7029 -15713.1337 310.0268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24450 WRITING COORDINATES TO DCD FILE AT STEP 24450 WRITING COORDINATES TO RESTART FILE AT STEP 24450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24500 0 0 0 0 0 0 0 0 0 GPRESSURE: 24500 0 0 0 0 0 0 0 0 0 PRESSAVG: 24500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24500 0 0 0 0 0 0 0 0 0 TIMING: 24500 CPU: 2356.27, 0.0959154/step Wall: 2412.6, 0.0986601/step, 2.06912 hours remaining, 24780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 24500 218.2507 722.2145 279.8614 41.5180 -22817.5639 1516.4228 7.5582 0.0000 4297.6415 -15734.0968 309.7052 -15716.8968 -15712.1541 307.5879 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 PRESSURE: 24550 0 0 0 0 0 0 0 0 0 GPRESSURE: 24550 0 0 0 0 0 0 0 0 0 PRESSAVG: 24550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24550 0 0 0 0 0 0 0 0 0 ENERGY: 24550 250.4356 740.5059 301.9241 41.6811 -22914.9881 1652.1538 5.4193 0.0000 4331.6907 -15591.1777 312.1589 -15570.7785 -15579.3945 308.5993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24550 WRITING COORDINATES TO DCD FILE AT STEP 24550 WRITING COORDINATES TO RESTART FILE AT STEP 24550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24600 0 0 0 0 0 0 0 0 0 GPRESSURE: 24600 0 0 0 0 0 0 0 0 0 PRESSAVG: 24600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24600 0 0 0 0 0 0 0 0 0 ENERGY: 24600 254.9306 712.0817 290.3816 38.4635 -22829.1995 1629.6753 7.0811 0.0000 4215.8459 -15680.7398 303.8107 -15662.7421 -15659.8973 308.7244 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 PRESSURE: 24650 0 0 0 0 0 0 0 0 0 GPRESSURE: 24650 0 0 0 0 0 0 0 0 0 PRESSAVG: 24650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24650 0 0 0 0 0 0 0 0 0 ENERGY: 24650 241.2279 713.3015 305.3848 49.1367 -22981.8230 1657.4539 3.6667 0.0000 4411.9823 -15599.6693 317.9451 -15580.3397 -15584.6331 310.3800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24650 WRITING COORDINATES TO DCD FILE AT STEP 24650 WRITING COORDINATES TO RESTART FILE AT STEP 24650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24700 0 0 0 0 0 0 0 0 0 GPRESSURE: 24700 0 0 0 0 0 0 0 0 0 PRESSAVG: 24700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24700 0 0 0 0 0 0 0 0 0 ENERGY: 24700 233.1545 733.7460 287.6661 40.4128 -22825.6676 1612.3097 3.2405 0.0000 4292.0104 -15623.1276 309.2994 -15605.8620 -15601.2565 311.3772 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 PRESSURE: 24750 0 0 0 0 0 0 0 0 0 GPRESSURE: 24750 0 0 0 0 0 0 0 0 0 PRESSAVG: 24750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24750 0 0 0 0 0 0 0 0 0 ENERGY: 24750 258.0553 739.4933 292.7676 43.2663 -22792.6148 1598.2864 6.2474 0.0000 4215.4647 -15639.0338 303.7832 -15622.9168 -15614.8382 308.5194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24750 WRITING COORDINATES TO DCD FILE AT STEP 24750 WRITING COORDINATES TO RESTART FILE AT STEP 24750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24800 0 0 0 0 0 0 0 0 0 GPRESSURE: 24800 0 0 0 0 0 0 0 0 0 PRESSAVG: 24800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24800 0 0 0 0 0 0 0 0 0 ENERGY: 24800 248.4291 714.0887 300.5849 45.5183 -22819.8709 1527.3519 2.0809 0.0000 4327.3343 -15654.4828 311.8450 -15637.3129 -15634.0470 309.8213 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 PRESSURE: 24850 0 0 0 0 0 0 0 0 0 GPRESSURE: 24850 0 0 0 0 0 0 0 0 0 PRESSAVG: 24850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24850 0 0 0 0 0 0 0 0 0 ENERGY: 24850 269.2208 674.7344 301.3609 48.3356 -22908.3310 1615.4620 2.1695 0.0000 4306.2959 -15690.7520 310.3289 -15669.1715 -15682.4381 310.5069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24850 WRITING COORDINATES TO DCD FILE AT STEP 24850 WRITING COORDINATES TO RESTART FILE AT STEP 24850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24900 0 0 0 0 0 0 0 0 0 GPRESSURE: 24900 0 0 0 0 0 0 0 0 0 PRESSAVG: 24900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24900 0 0 0 0 0 0 0 0 0 ENERGY: 24900 242.6169 694.6923 277.0897 43.1214 -22982.0451 1708.4268 3.5794 0.0000 4360.1392 -15652.3793 314.2091 -15633.9663 -15636.0970 309.6464 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 PRESSURE: 24950 0 0 0 0 0 0 0 0 0 GPRESSURE: 24950 0 0 0 0 0 0 0 0 0 PRESSAVG: 24950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24950 0 0 0 0 0 0 0 0 0 ENERGY: 24950 222.3646 698.8737 288.8270 37.4697 -22990.0007 1703.5769 6.2250 0.0000 4351.7708 -15680.8931 313.6060 -15663.1082 -15660.7705 312.0572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24950 WRITING COORDINATES TO DCD FILE AT STEP 24950 WRITING COORDINATES TO RESTART FILE AT STEP 24950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25000 0 0 0 0 0 0 0 0 0 GPRESSURE: 25000 0 0 0 0 0 0 0 0 0 PRESSAVG: 25000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25000 0 0 0 0 0 0 0 0 0 TIMING: 25000 CPU: 2404.08, 0.0956255/step Wall: 2461.5, 0.097819/step, 2.0379 hours remaining, 24780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 25000 234.1401 727.9540 290.5132 39.1219 -22932.8036 1666.5019 4.6447 0.0000 4284.6808 -15685.2468 308.7712 -15666.9301 -15666.6241 312.1766 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 PRESSURE: 25050 0 0 0 0 0 0 0 0 0 GPRESSURE: 25050 0 0 0 0 0 0 0 0 0 PRESSAVG: 25050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25050 0 0 0 0 0 0 0 0 0 ENERGY: 25050 239.4579 709.1431 303.2895 37.3750 -22902.5753 1608.0143 4.3714 0.0000 4298.9565 -15701.9677 309.8000 -15681.2679 -15691.3124 308.5438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25050 WRITING COORDINATES TO DCD FILE AT STEP 25050 WRITING COORDINATES TO RESTART FILE AT STEP 25050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25100 0 0 0 0 0 0 0 0 0 GPRESSURE: 25100 0 0 0 0 0 0 0 0 0 PRESSAVG: 25100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25100 0 0 0 0 0 0 0 0 0 ENERGY: 25100 236.7421 706.2312 308.9852 48.7655 -22974.5370 1618.6592 5.7318 0.0000 4336.5253 -15712.8967 312.5073 -15695.4598 -15691.9791 310.3228 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 PRESSURE: 25150 0 0 0 0 0 0 0 0 0 GPRESSURE: 25150 0 0 0 0 0 0 0 0 0 PRESSAVG: 25150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25150 0 0 0 0 0 0 0 0 0 ENERGY: 25150 236.0636 716.5152 290.0445 40.2005 -22928.9291 1660.0293 5.0002 0.0000 4280.8993 -15700.1765 308.4987 -15681.9199 -15681.2536 311.3264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25150 WRITING COORDINATES TO DCD FILE AT STEP 25150 WRITING COORDINATES TO RESTART FILE AT STEP 25150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25200 0 0 0 0 0 0 0 0 0 GPRESSURE: 25200 0 0 0 0 0 0 0 0 0 PRESSAVG: 25200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25200 0 0 0 0 0 0 0 0 0 ENERGY: 25200 235.3914 718.1708 293.5181 45.4350 -22951.5435 1684.0562 7.7548 0.0000 4223.9623 -15743.2548 304.3956 -15727.7689 -15716.9235 306.4557 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 PRESSURE: 25250 0 0 0 0 0 0 0 0 0 GPRESSURE: 25250 0 0 0 0 0 0 0 0 0 PRESSAVG: 25250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25250 0 0 0 0 0 0 0 0 0 ENERGY: 25250 204.1933 692.4264 300.6381 40.3968 -22839.6301 1532.3959 1.2446 0.0000 4273.0183 -15795.3168 307.9308 -15777.7495 -15774.9283 306.9341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25250 WRITING COORDINATES TO DCD FILE AT STEP 25250 WRITING COORDINATES TO RESTART FILE AT STEP 25250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25300 0 0 0 0 0 0 0 0 0 GPRESSURE: 25300 0 0 0 0 0 0 0 0 0 PRESSAVG: 25300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25300 0 0 0 0 0 0 0 0 0 ENERGY: 25300 223.3319 720.0982 302.9978 39.6702 -22926.1479 1613.5988 3.7967 0.0000 4283.7821 -15738.8722 308.7065 -15721.4941 -15719.6808 305.1480 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 PRESSURE: 25350 0 0 0 0 0 0 0 0 0 GPRESSURE: 25350 0 0 0 0 0 0 0 0 0 PRESSAVG: 25350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25350 0 0 0 0 0 0 0 0 0 ENERGY: 25350 241.7051 717.3951 324.9613 38.0279 -23010.0098 1640.6468 3.9444 0.0000 4326.6166 -15716.7126 311.7933 -15698.6085 -15700.2909 307.4239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25350 WRITING COORDINATES TO DCD FILE AT STEP 25350 WRITING COORDINATES TO RESTART FILE AT STEP 25350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25400 0 0 0 0 0 0 0 0 0 GPRESSURE: 25400 0 0 0 0 0 0 0 0 0 PRESSAVG: 25400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25400 0 0 0 0 0 0 0 0 0 ENERGY: 25400 214.1755 740.9928 289.2218 40.4398 -22962.4292 1639.0154 3.2390 0.0000 4316.2290 -15719.1158 311.0447 -15701.7736 -15699.9172 309.9181 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 PRESSURE: 25450 0 0 0 0 0 0 0 0 0 GPRESSURE: 25450 0 0 0 0 0 0 0 0 0 PRESSAVG: 25450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25450 0 0 0 0 0 0 0 0 0 ENERGY: 25450 239.2627 712.9786 289.3745 46.2975 -23014.1279 1636.2330 5.5810 0.0000 4336.4427 -15747.9580 312.5014 -15732.0680 -15722.9944 310.9955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25450 WRITING COORDINATES TO DCD FILE AT STEP 25450 WRITING COORDINATES TO RESTART FILE AT STEP 25450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25500 0 0 0 0 0 0 0 0 0 GPRESSURE: 25500 0 0 0 0 0 0 0 0 0 PRESSAVG: 25500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25500 0 0 0 0 0 0 0 0 0 TIMING: 25500 CPU: 2452.13, 0.0960854/step Wall: 2510.38, 0.097744/step, 2.02276 hours remaining, 24780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 25500 247.2736 714.7014 308.0504 32.1884 -22805.4531 1536.9306 2.2455 0.0000 4221.6661 -15742.3971 304.2301 -15723.7708 -15726.1491 308.7849 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 PRESSURE: 25550 0 0 0 0 0 0 0 0 0 GPRESSURE: 25550 0 0 0 0 0 0 0 0 0 PRESSAVG: 25550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25550 0 0 0 0 0 0 0 0 0 ENERGY: 25550 257.3647 732.9866 300.0203 39.1771 -22892.9092 1580.5622 2.5419 0.0000 4263.3168 -15716.9396 307.2317 -15698.2341 -15698.8214 310.0797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25550 WRITING COORDINATES TO DCD FILE AT STEP 25550 WRITING COORDINATES TO RESTART FILE AT STEP 25550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25600 0 0 0 0 0 0 0 0 0 GPRESSURE: 25600 0 0 0 0 0 0 0 0 0 PRESSAVG: 25600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25600 0 0 0 0 0 0 0 0 0 ENERGY: 25600 239.8927 724.8783 293.8802 42.8201 -22856.0571 1583.2785 7.1983 0.0000 4298.4048 -15665.7043 309.7602 -15647.1440 -15648.2313 310.4274 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 PRESSURE: 25650 0 0 0 0 0 0 0 0 0 GPRESSURE: 25650 0 0 0 0 0 0 0 0 0 PRESSAVG: 25650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25650 0 0 0 0 0 0 0 0 0 ENERGY: 25650 255.3739 724.5494 317.3838 42.4930 -22906.2150 1526.2784 5.8598 0.0000 4360.2126 -15674.0641 314.2143 -15654.7069 -15658.0470 311.3066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25650 WRITING 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GPRESSAVG: 25850 0 0 0 0 0 0 0 0 0 ENERGY: 25850 230.2817 754.8236 312.7628 39.1740 -23004.3981 1621.8117 4.6596 0.0000 4284.6784 -15756.2062 308.7711 -15737.6987 -15736.2928 311.3418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25850 WRITING COORDINATES TO DCD FILE AT STEP 25850 WRITING COORDINATES TO RESTART FILE AT STEP 25850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25900 0 0 0 0 0 0 0 0 0 GPRESSURE: 25900 0 0 0 0 0 0 0 0 0 PRESSAVG: 25900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25900 0 0 0 0 0 0 0 0 0 ENERGY: 25900 237.5764 721.1301 301.9507 44.3976 -22902.9815 1600.9524 7.0590 0.0000 4350.6967 -15639.2186 313.5286 -15620.9856 -15621.7815 310.8445 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 PRESSURE: 25950 0 0 0 0 0 0 0 0 0 GPRESSURE: 25950 0 0 0 0 0 0 0 0 0 PRESSAVG: 25950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25950 0 0 0 0 0 0 0 0 0 ENERGY: 25950 228.0406 723.4197 281.2383 37.8345 -22839.0107 1621.6700 3.9914 0.0000 4356.8965 -15585.9198 313.9754 -15568.0020 -15565.5613 314.8086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25950 WRITING COORDINATES TO DCD FILE AT STEP 25950 WRITING COORDINATES TO RESTART FILE AT STEP 25950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26000 0 0 0 0 0 0 0 0 0 GPRESSURE: 26000 0 0 0 0 0 0 0 0 0 PRESSAVG: 26000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26000 0 0 0 0 0 0 0 0 0 TIMING: 26000 CPU: 2500.12, 0.0959914/step Wall: 2559.32, 0.0978807/step, 2.01199 hours remaining, 24780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 26000 255.6471 726.8419 304.7357 40.6058 -22896.7551 1646.1584 4.3390 0.0000 4456.0950 -15462.3322 321.1240 -15445.7549 -15438.6435 317.1255 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 PRESSURE: 26050 0 0 0 0 0 0 0 0 0 GPRESSURE: 26050 0 0 0 0 0 0 0 0 0 PRESSAVG: 26050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26050 0 0 0 0 0 0 0 0 0 ENERGY: 26050 260.5342 731.4671 297.2925 47.5383 -22859.5322 1567.2342 3.8951 0.0000 4502.8568 -15448.7141 324.4939 -15431.5698 -15424.1302 320.2277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26050 WRITING COORDINATES TO DCD FILE AT STEP 26050 WRITING COORDINATES TO RESTART FILE AT STEP 26050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26100 0 0 0 0 0 0 0 0 0 GPRESSURE: 26100 0 0 0 0 0 0 0 0 0 PRESSAVG: 26100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26100 0 0 0 0 0 0 0 0 0 ENERGY: 26100 252.1394 727.0704 299.2387 45.6843 -22809.9713 1568.9415 4.4552 0.0000 4430.9295 -15481.5123 319.3105 -15461.7204 -15464.7888 315.3771 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 PRESSURE: 26150 0 0 0 0 0 0 0 0 0 GPRESSURE: 26150 0 0 0 0 0 0 0 0 0 PRESSAVG: 26150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26150 0 0 0 0 0 0 0 0 0 ENERGY: 26150 242.5147 708.1659 312.1831 44.3938 -22827.0954 1643.4875 3.1377 0.0000 4340.9940 -15532.2186 312.8294 -15512.8289 -15515.1895 315.0532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26150 WRITING COORDINATES TO DCD FILE AT STEP 26150 WRITING COORDINATES TO RESTART FILE AT STEP 26150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26200 0 0 0 0 0 0 0 0 0 GPRESSURE: 26200 0 0 0 0 0 0 0 0 0 PRESSAVG: 26200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26200 0 0 0 0 0 0 0 0 0 ENERGY: 26200 258.0788 733.1906 299.8350 49.6578 -22874.1660 1696.8611 5.7599 0.0000 4251.8298 -15578.9530 306.4039 -15558.0415 -15566.3032 313.0062 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 PRESSURE: 26250 0 0 0 0 0 0 0 0 0 GPRESSURE: 26250 0 0 0 0 0 0 0 0 0 PRESSAVG: 26250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26250 0 0 0 0 0 0 0 0 0 ENERGY: 26250 256.4909 684.7182 307.4844 42.6568 -22837.8995 1650.9487 0.7951 0.0000 4385.1131 -15509.6924 316.0088 -15491.3173 -15491.2617 314.5519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26250 WRITING COORDINATES TO DCD FILE AT STEP 26250 WRITING COORDINATES TO RESTART FILE AT STEP 26250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26300 0 0 0 0 0 0 0 0 0 GPRESSURE: 26300 0 0 0 0 0 0 0 0 0 PRESSAVG: 26300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26300 0 0 0 0 0 0 0 0 0 ENERGY: 26300 232.2245 676.6580 305.7635 40.6580 -22802.8666 1570.8094 4.6186 0.0000 4367.4348 -15604.6999 314.7348 -15587.3417 -15581.3572 314.4476 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 PRESSURE: 26350 0 0 0 0 0 0 0 0 0 GPRESSURE: 26350 0 0 0 0 0 0 0 0 0 PRESSAVG: 26350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26350 0 0 0 0 0 0 0 0 0 ENERGY: 26350 250.1786 731.4157 303.6841 40.2918 -22879.8556 1612.8653 1.0240 0.0000 4350.7768 -15589.6193 313.5344 -15569.8463 -15574.6584 312.0487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26350 WRITING COORDINATES TO DCD FILE AT STEP 26350 WRITING COORDINATES TO RESTART FILE AT STEP 26350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26400 0 0 0 0 0 0 0 0 0 GPRESSURE: 26400 0 0 0 0 0 0 0 0 0 PRESSAVG: 26400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26400 0 0 0 0 0 0 0 0 0 ENERGY: 26400 243.7866 734.7402 300.3679 42.8555 -22895.2389 1651.1422 6.0265 0.0000 4331.3845 -15584.9356 312.1369 -15565.5894 -15568.2679 312.2213 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 PRESSURE: 26450 0 0 0 0 0 0 0 0 0 GPRESSURE: 26450 0 0 0 0 0 0 0 0 0 PRESSAVG: 26450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26450 0 0 0 0 0 0 0 0 0 ENERGY: 26450 229.4598 741.7035 292.9631 53.4176 -22808.7229 1573.2971 4.9521 0.0000 4308.0848 -15604.8449 310.4578 -15584.5400 -15590.2285 313.4466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26450 WRITING COORDINATES TO DCD FILE AT STEP 26450 WRITING COORDINATES TO RESTART FILE AT STEP 26450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26500 0 0 0 0 0 0 0 0 0 GPRESSURE: 26500 0 0 0 0 0 0 0 0 0 PRESSAVG: 26500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26500 0 0 0 0 0 0 0 0 0 TIMING: 26500 CPU: 2548.24, 0.0962434/step Wall: 2609.05, 0.0994644/step, 2.03073 hours remaining, 24780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 26500 256.2725 718.4310 283.4845 49.5409 -22920.8246 1561.1289 5.3011 0.0000 4335.3768 -15711.2889 312.4246 -15691.3191 -15695.4949 309.5511 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 PRESSURE: 26550 0 0 0 0 0 0 0 0 0 GPRESSURE: 26550 0 0 0 0 0 0 0 0 0 PRESSAVG: 26550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26550 0 0 0 0 0 0 0 0 0 ENERGY: 26550 243.3214 718.3143 288.6554 43.9189 -22875.6191 1615.4783 1.2035 0.0000 4276.4423 -15688.2849 308.1775 -15671.0881 -15667.3749 308.4892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26550 WRITING COORDINATES TO DCD FILE AT STEP 26550 WRITING COORDINATES TO RESTART FILE AT STEP 26550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26600 0 0 0 0 0 0 0 0 0 GPRESSURE: 26600 0 0 0 0 0 0 0 0 0 PRESSAVG: 26600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26600 0 0 0 0 0 0 0 0 0 ENERGY: 26600 255.6663 695.9724 317.4512 39.1754 -22964.4364 1686.1093 3.3626 0.0000 4302.2545 -15664.4447 310.0377 -15647.4735 -15642.0736 310.7018 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 PRESSURE: 26650 0 0 0 0 0 0 0 0 0 GPRESSURE: 26650 0 0 0 0 0 0 0 0 0 PRESSAVG: 26650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26650 0 0 0 0 0 0 0 0 0 ENERGY: 26650 239.4113 719.9349 323.9765 41.0943 -22814.6437 1528.7798 2.9485 0.0000 4292.3773 -15666.1211 309.3259 -15647.9234 -15648.4688 309.6222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26650 WRITING COORDINATES TO DCD FILE AT STEP 26650 WRITING COORDINATES TO RESTART FILE AT STEP 26650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26700 0 0 0 0 0 0 0 0 0 GPRESSURE: 26700 0 0 0 0 0 0 0 0 0 PRESSAVG: 26700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26700 0 0 0 0 0 0 0 0 0 ENERGY: 26700 227.1556 699.7170 300.3010 46.7934 -22858.8063 1608.4961 2.6492 0.0000 4297.8353 -15675.8587 309.7192 -15658.7333 -15655.6441 311.4525 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 PRESSURE: 26750 0 0 0 0 0 0 0 0 0 GPRESSURE: 26750 0 0 0 0 0 0 0 0 0 PRESSAVG: 26750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26750 0 0 0 0 0 0 0 0 0 ENERGY: 26750 219.4010 683.7745 302.5424 39.1798 -22967.6262 1712.2477 4.5865 0.0000 4277.1386 -15728.7557 308.2277 -15713.4498 -15703.2224 309.8190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26750 WRITING COORDINATES TO DCD FILE AT STEP 26750 WRITING COORDINATES TO RESTART FILE AT STEP 26750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26800 0 0 0 0 0 0 0 0 0 GPRESSURE: 26800 0 0 0 0 0 0 0 0 0 PRESSAVG: 26800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26800 0 0 0 0 0 0 0 0 0 ENERGY: 26800 222.6314 714.7428 301.6010 49.9887 -22924.3475 1637.9875 2.6634 0.0000 4289.1433 -15705.5894 309.0928 -15687.9856 -15686.7446 308.9172 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 PRESSURE: 26850 0 0 0 0 0 0 0 0 0 GPRESSURE: 26850 0 0 0 0 0 0 0 0 0 PRESSAVG: 26850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26850 0 0 0 0 0 0 0 0 0 ENERGY: 26850 224.0268 696.3301 295.1792 38.2297 -22868.1567 1490.2825 3.1550 0.0000 4375.3240 -15745.6295 315.3033 -15728.5545 -15725.4053 309.6331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26850 WRITING COORDINATES TO DCD FILE AT STEP 26850 WRITING COORDINATES TO RESTART FILE AT STEP 26850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26900 0 0 0 0 0 0 0 0 0 GPRESSURE: 26900 0 0 0 0 0 0 0 0 0 PRESSAVG: 26900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26900 0 0 0 0 0 0 0 0 0 ENERGY: 26900 223.5192 710.8843 286.5840 36.6080 -23006.8735 1663.4342 2.8239 0.0000 4362.2976 -15720.7224 314.3646 -15700.6037 -15709.6744 310.5866 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 PRESSURE: 26950 0 0 0 0 0 0 0 0 0 GPRESSURE: 26950 0 0 0 0 0 0 0 0 0 PRESSAVG: 26950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26950 0 0 0 0 0 0 0 0 0 ENERGY: 26950 223.1353 692.5084 292.2787 28.4861 -22878.3278 1611.1232 2.2032 0.0000 4239.9116 -15788.6812 305.5450 -15770.2716 -15770.8300 308.8913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26950 WRITING COORDINATES TO DCD FILE AT STEP 26950 WRITING COORDINATES TO RESTART FILE AT STEP 26950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 27000 0 0 0 0 0 0 0 0 0 GPRESSURE: 27000 0 0 0 0 0 0 0 0 0 PRESSAVG: 27000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27000 0 0 0 0 0 0 0 0 0 TIMING: 27000 CPU: 2596.39, 0.0962894/step Wall: 2658.19, 0.0982913/step, 1.99313 hours remaining, 24780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 27000 241.7841 713.2535 288.6687 43.3749 -22850.2238 1529.9914 0.4148 0.0000 4251.6032 -15781.1332 306.3875 -15764.6953 -15759.8853 306.6518 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 PRESSURE: 27050 0 0 0 0 0 0 0 0 0 GPRESSURE: 27050 0 0 0 0 0 0 0 0 0 PRESSAVG: 27050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27050 0 0 0 0 0 0 0 0 0 ENERGY: 27050 230.2574 733.8427 295.9294 49.8544 -22875.1399 1555.9312 0.7299 0.0000 4218.5027 -15790.0924 304.0022 -15772.1703 -15772.9639 305.7871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27050 WRITING COORDINATES TO DCD FILE AT STEP 27050 WRITING COORDINATES TO RESTART FILE AT STEP 27050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 27100 0 0 0 0 0 0 0 0 0 GPRESSURE: 27100 0 0 0 0 0 0 0 0 0 PRESSAVG: 27100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27100 0 0 0 0 0 0 0 0 0 ENERGY: 27100 257.8387 700.5272 303.3927 38.7942 -22781.0725 1485.6359 3.0521 0.0000 4284.5203 -15707.3115 308.7597 -15690.2402 -15688.3012 306.9280 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 PRESSURE: 27150 0 0 0 0 0 0 0 0 0 GPRESSURE: 27150 0 0 0 0 0 0 0 0 0 PRESSAVG: 27150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27150 0 0 0 0 0 0 0 0 0 ENERGY: 27150 222.3260 727.7175 296.2421 40.4193 -22889.1047 1630.0409 3.0516 0.0000 4267.5862 -15701.7212 307.5393 -15681.5194 -15689.8949 308.8357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27150 WRITING 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4291.5115 -15728.5089 309.2635 -15711.5991 -15704.9373 312.7917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27250 WRITING COORDINATES TO DCD FILE AT STEP 27250 WRITING COORDINATES TO RESTART FILE AT STEP 27250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 27300 0 0 0 0 0 0 0 0 0 GPRESSURE: 27300 0 0 0 0 0 0 0 0 0 PRESSAVG: 27300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27300 0 0 0 0 0 0 0 0 0 ENERGY: 27300 228.9835 734.7109 300.7303 42.7201 -22962.6149 1612.6970 3.8669 0.0000 4279.8870 -15759.0192 308.4258 -15739.3641 -15743.7528 309.4113 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 PRESSURE: 27350 0 0 0 0 0 0 0 0 0 GPRESSURE: 27350 0 0 0 0 0 0 0 0 0 PRESSAVG: 27350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27350 0 0 0 0 0 0 0 0 0 ENERGY: 27350 239.7973 724.2279 295.8369 45.1827 -23161.7968 1770.7116 1.3491 0.0000 4339.3065 -15745.3847 312.7078 -15728.0209 -15725.1468 311.4401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27350 WRITING COORDINATES TO DCD FILE AT STEP 27350 WRITING COORDINATES TO RESTART FILE AT STEP 27350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 27400 0 0 0 0 0 0 0 0 0 GPRESSURE: 27400 0 0 0 0 0 0 0 0 0 PRESSAVG: 27400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27400 0 0 0 0 0 0 0 0 0 ENERGY: 27400 223.7573 721.1810 304.9208 34.5951 -22993.1397 1634.3968 6.4546 0.0000 4326.6504 -15741.1836 311.7957 -15721.0852 -15727.4619 310.6843 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 PRESSURE: 27450 0 0 0 0 0 0 0 0 0 GPRESSURE: 27450 0 0 0 0 0 0 0 0 0 PRESSAVG: 27450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27450 0 0 0 0 0 0 0 0 0 ENERGY: 27450 231.2770 690.2564 294.4062 41.9441 -22944.6715 1560.0533 1.5593 0.0000 4395.4368 -15729.7384 316.7527 -15713.0187 -15706.8669 309.0103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27450 WRITING COORDINATES TO DCD FILE AT STEP 27450 WRITING COORDINATES TO RESTART FILE AT STEP 27450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 27500 0 0 0 0 0 0 0 0 0 GPRESSURE: 27500 0 0 0 0 0 0 0 0 0 PRESSAVG: 27500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27500 0 0 0 0 0 0 0 0 0 TIMING: 27500 CPU: 2644.63, 0.0964933/step Wall: 2707.46, 0.0985377/step, 1.98444 hours remaining, 24780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 27500 217.3130 718.0724 312.4496 42.6832 -22916.7452 1544.5724 2.4908 0.0000 4349.8054 -15729.3582 313.4644 -15713.2962 -15706.2988 308.8496 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 PRESSURE: 27550 0 0 0 0 0 0 0 0 0 GPRESSURE: 27550 0 0 0 0 0 0 0 0 0 PRESSAVG: 27550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27550 0 0 0 0 0 0 0 0 0 ENERGY: 27550 216.5013 685.6969 302.3771 41.2002 -22993.0366 1682.6338 4.4602 0.0000 4264.4171 -15795.7501 307.3109 -15776.9120 -15780.3010 306.7519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27550 WRITING COORDINATES TO DCD FILE AT STEP 27550 WRITING COORDINATES TO RESTART FILE AT STEP 27550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 27600 0 0 0 0 0 0 0 0 0 GPRESSURE: 27600 0 0 0 0 0 0 0 0 0 PRESSAVG: 27600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27600 0 0 0 0 0 0 0 0 0 ENERGY: 27600 251.0686 706.9879 325.9204 55.0738 -22900.1639 1640.3762 2.6477 0.0000 4213.1066 -15704.9827 303.6133 -15686.1000 -15690.0917 308.1716 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 PRESSURE: 27650 0 0 0 0 0 0 0 0 0 GPRESSURE: 27650 0 0 0 0 0 0 0 0 0 PRESSAVG: 27650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27650 0 0 0 0 0 0 0 0 0 ENERGY: 27650 240.7399 694.3883 297.8985 43.5864 -22882.7572 1551.9461 5.7370 0.0000 4267.7863 -15780.6746 307.5537 -15764.6125 -15757.2062 307.7757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27650 WRITING COORDINATES TO DCD FILE AT STEP 27650 WRITING COORDINATES TO RESTART FILE AT STEP 27650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 27700 0 0 0 0 0 0 0 0 0 GPRESSURE: 27700 0 0 0 0 0 0 0 0 0 PRESSAVG: 27700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27700 0 0 0 0 0 0 0 0 0 ENERGY: 27700 246.8023 695.2619 297.4374 35.8433 -22875.9911 1605.4419 4.8165 0.0000 4241.1474 -15749.2405 305.6340 -15730.0990 -15734.8729 305.7093 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 PRESSURE: 27750 0 0 0 0 0 0 0 0 0 GPRESSURE: 27750 0 0 0 0 0 0 0 0 0 PRESSAVG: 27750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27750 0 0 0 0 0 0 0 0 0 ENERGY: 27750 234.6063 728.1175 303.8938 43.0589 -22958.2854 1607.1007 3.2823 0.0000 4294.9013 -15743.3245 309.5078 -15725.2135 -15725.4037 308.2507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27750 WRITING COORDINATES TO DCD FILE AT STEP 27750 WRITING COORDINATES TO RESTART FILE AT STEP 27750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 27800 0 0 0 0 0 0 0 0 0 GPRESSURE: 27800 0 0 0 0 0 0 0 0 0 PRESSAVG: 27800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27800 0 0 0 0 0 0 0 0 0 ENERGY: 27800 252.6810 719.5055 308.8411 45.5669 -23058.9601 1676.4514 6.3153 0.0000 4268.3847 -15781.2142 307.5969 -15764.5818 -15760.1105 308.4520 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 PRESSURE: 27850 0 0 0 0 0 0 0 0 0 GPRESSURE: 27850 0 0 0 0 0 0 0 0 0 PRESSAVG: 27850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27850 0 0 0 0 0 0 0 0 0 ENERGY: 27850 237.6336 674.8473 298.8649 41.2831 -22921.6223 1590.1516 7.7935 0.0000 4291.5267 -15779.5217 309.2646 -15760.1612 -15764.4919 310.7344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27850 WRITING COORDINATES TO DCD FILE AT STEP 27850 WRITING COORDINATES TO RESTART FILE AT STEP 27850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 27900 0 0 0 0 0 0 0 0 0 GPRESSURE: 27900 0 0 0 0 0 0 0 0 0 PRESSAVG: 27900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27900 0 0 0 0 0 0 0 0 0 ENERGY: 27900 251.8668 702.6969 290.3243 41.6122 -22915.4152 1566.8732 4.0143 0.0000 4269.3678 -15788.6596 307.6677 -15772.9607 -15766.4762 305.2956 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 PRESSURE: 27950 0 0 0 0 0 0 0 0 0 GPRESSURE: 27950 0 0 0 0 0 0 0 0 0 PRESSAVG: 27950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27950 0 0 0 0 0 0 0 0 0 ENERGY: 27950 209.1741 739.4023 294.0012 41.2006 -22968.4718 1582.3343 4.8809 0.0000 4350.3918 -15747.0866 313.5066 -15730.6161 -15725.5010 308.1298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27950 WRITING COORDINATES TO DCD FILE AT STEP 27950 WRITING COORDINATES TO RESTART FILE AT STEP 27950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28000 0 0 0 0 0 0 0 0 0 GPRESSURE: 28000 0 0 0 0 0 0 0 0 0 PRESSAVG: 28000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28000 0 0 0 0 0 0 0 0 0 TIMING: 28000 CPU: 2692.7, 0.0961234/step Wall: 2756.53, 0.0981252/step, 1.9625 hours remaining, 24780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 28000 257.4612 713.6938 301.4200 35.4795 -23020.9202 1648.2596 3.9246 0.0000 4306.6554 -15754.0260 310.3548 -15738.5669 -15728.7026 310.0449 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 PRESSURE: 28050 0 0 0 0 0 0 0 0 0 GPRESSURE: 28050 0 0 0 0 0 0 0 0 0 PRESSAVG: 28050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28050 0 0 0 0 0 0 0 0 0 ENERGY: 28050 234.9366 693.1470 294.9289 37.8547 -23181.5427 1746.3950 4.9688 0.0000 4384.0281 -15785.2836 315.9306 -15769.6143 -15758.2826 312.2820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28050 WRITING COORDINATES TO DCD FILE AT STEP 28050 WRITING COORDINATES TO RESTART FILE AT STEP 28050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28100 0 0 0 0 0 0 0 0 0 GPRESSURE: 28100 0 0 0 0 0 0 0 0 0 PRESSAVG: 28100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28100 0 0 0 0 0 0 0 0 0 ENERGY: 28100 241.0016 690.0621 302.8991 38.9068 -23076.4651 1686.7975 7.4014 0.0000 4256.7519 -15852.6447 306.7586 -15835.2043 -15832.4706 309.3504 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 PRESSURE: 28150 0 0 0 0 0 0 0 0 0 GPRESSURE: 28150 0 0 0 0 0 0 0 0 0 PRESSAVG: 28150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28150 0 0 0 0 0 0 0 0 0 ENERGY: 28150 235.7393 710.3439 281.9273 46.0482 -23036.0755 1635.8705 6.3904 0.0000 4257.4894 -15862.2664 306.8117 -15845.2799 -15840.8389 307.5788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28150 WRITING COORDINATES TO DCD FILE AT STEP 28150 WRITING COORDINATES TO RESTART FILE AT STEP 28150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28200 0 0 0 0 0 0 0 0 0 GPRESSURE: 28200 0 0 0 0 0 0 0 0 0 PRESSAVG: 28200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28200 0 0 0 0 0 0 0 0 0 ENERGY: 28200 234.9494 725.9371 306.5545 39.5051 -22924.9930 1522.5565 4.6543 0.0000 4233.0684 -15857.7677 305.0518 -15840.6202 -15837.9927 305.2695 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 PRESSURE: 28250 0 0 0 0 0 0 0 0 0 GPRESSURE: 28250 0 0 0 0 0 0 0 0 0 PRESSAVG: 28250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28250 0 0 0 0 0 0 0 0 0 ENERGY: 28250 235.0224 712.2408 301.1131 45.7978 -22934.0230 1566.1053 10.1313 0.0000 4226.5398 -15837.0725 304.5813 -15818.8640 -15820.5234 305.1271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28250 WRITING COORDINATES TO DCD FILE AT STEP 28250 WRITING COORDINATES TO RESTART FILE AT STEP 28250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28300 0 0 0 0 0 0 0 0 0 GPRESSURE: 28300 0 0 0 0 0 0 0 0 0 PRESSAVG: 28300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28300 0 0 0 0 0 0 0 0 0 ENERGY: 28300 230.6214 708.7132 300.2437 47.1055 -23015.5611 1696.7681 4.1734 0.0000 4215.5233 -15812.4123 303.7875 -15795.8539 -15790.7727 306.1187 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 PRESSURE: 28350 0 0 0 0 0 0 0 0 0 GPRESSURE: 28350 0 0 0 0 0 0 0 0 0 PRESSAVG: 28350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28350 0 0 0 0 0 0 0 0 0 ENERGY: 28350 243.6100 712.1367 287.9507 39.0397 -23050.5351 1711.8999 3.9199 0.0000 4288.9527 -15763.0256 309.0791 -15742.9334 -15750.6138 308.5601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28350 WRITING COORDINATES TO DCD FILE AT STEP 28350 WRITING COORDINATES TO RESTART FILE AT STEP 28350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28400 0 0 0 0 0 0 0 0 0 GPRESSURE: 28400 0 0 0 0 0 0 0 0 0 PRESSAVG: 28400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28400 0 0 0 0 0 0 0 0 0 ENERGY: 28400 236.2420 715.6803 307.6120 38.9576 -22862.9175 1545.6485 5.5558 0.0000 4275.6563 -15737.5650 308.1209 -15719.6186 -15718.6681 310.1277 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 PRESSURE: 28450 0 0 0 0 0 0 0 0 0 GPRESSURE: 28450 0 0 0 0 0 0 0 0 0 PRESSAVG: 28450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28450 0 0 0 0 0 0 0 0 0 ENERGY: 28450 237.4228 737.9992 316.6523 47.1862 -22926.6724 1631.4145 5.0511 0.0000 4336.1024 -15614.8438 312.4769 -15595.2562 -15601.2385 311.0869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28450 WRITING COORDINATES TO DCD FILE AT STEP 28450 WRITING COORDINATES TO RESTART FILE AT STEP 28450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28500 0 0 0 0 0 0 0 0 0 GPRESSURE: 28500 0 0 0 0 0 0 0 0 0 PRESSAVG: 28500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28500 0 0 0 0 0 0 0 0 0 TIMING: 28500 CPU: 2740.83, 0.0962754/step Wall: 2806.1, 0.0991484/step, 1.9692 hours remaining, 24820 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 28500 245.8782 721.8556 305.4257 39.3835 -22900.6690 1616.5838 6.4437 0.0000 4301.3178 -15663.7807 309.9702 -15647.5435 -15640.4342 308.6770 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 PRESSURE: 28550 0 0 0 0 0 0 0 0 0 GPRESSURE: 28550 0 0 0 0 0 0 0 0 0 PRESSAVG: 28550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28550 0 0 0 0 0 0 0 0 0 ENERGY: 28550 243.5026 714.0346 296.1934 45.5806 -22887.2562 1640.5150 2.8519 0.0000 4321.6027 -15622.9752 311.4320 -15605.1843 -15605.3681 310.2296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28550 WRITING COORDINATES TO DCD FILE AT STEP 28550 WRITING COORDINATES TO RESTART FILE AT STEP 28550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28600 0 0 0 0 0 0 0 0 0 GPRESSURE: 28600 0 0 0 0 0 0 0 0 0 PRESSAVG: 28600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28600 0 0 0 0 0 0 0 0 0 ENERGY: 28600 228.7338 766.0973 307.0155 33.6253 -22833.0671 1568.4952 4.4099 0.0000 4274.9318 -15649.7584 308.0687 -15629.9912 -15636.2830 310.5616 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 PRESSURE: 28650 0 0 0 0 0 0 0 0 0 GPRESSURE: 28650 0 0 0 0 0 0 0 0 0 PRESSAVG: 28650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28650 0 0 0 0 0 0 0 0 0 ENERGY: 28650 239.7362 745.4552 295.6419 33.8671 -22820.1218 1595.9822 2.9845 0.0000 4346.2892 -15560.1655 313.2110 -15539.8142 -15548.2798 312.8805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28650 WRITING 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RESTART VELOCITIES PRESSURE: 28950 0 0 0 0 0 0 0 0 0 GPRESSURE: 28950 0 0 0 0 0 0 0 0 0 PRESSAVG: 28950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28950 0 0 0 0 0 0 0 0 0 ENERGY: 28950 260.6653 716.9965 315.7843 40.8380 -22839.8541 1566.5814 5.4633 0.0000 4333.4678 -15600.0575 312.2870 -15581.5304 -15580.1855 312.7311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28950 WRITING COORDINATES TO DCD FILE AT STEP 28950 WRITING COORDINATES TO RESTART FILE AT STEP 28950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29000 0 0 0 0 0 0 0 0 0 GPRESSURE: 29000 0 0 0 0 0 0 0 0 0 PRESSAVG: 29000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29000 0 0 0 0 0 0 0 0 0 TIMING: 29000 CPU: 2788.95, 0.0962294/step Wall: 2855.12, 0.0980457/step, 1.93368 hours remaining, 24820 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 29000 267.6512 711.6556 281.9361 44.9117 -22941.1955 1636.7084 4.5929 0.0000 4336.2330 -15657.5066 312.4863 -15638.2143 -15639.0474 312.1263 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 PRESSURE: 29050 0 0 0 0 0 0 0 0 0 GPRESSURE: 29050 0 0 0 0 0 0 0 0 0 PRESSAVG: 29050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29050 0 0 0 0 0 0 0 0 0 ENERGY: 29050 219.7450 731.1819 292.5457 42.0036 -22900.5435 1659.6191 3.7062 0.0000 4272.4652 -15679.2767 307.8909 -15659.1097 -15663.6022 312.1676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29050 WRITING COORDINATES TO DCD FILE AT STEP 29050 WRITING COORDINATES TO RESTART FILE AT STEP 29050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29100 0 0 0 0 0 0 0 0 0 GPRESSURE: 29100 0 0 0 0 0 0 0 0 0 PRESSAVG: 29100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29100 0 0 0 0 0 0 0 0 0 ENERGY: 29100 239.4645 765.6068 301.8250 37.1693 -22939.2360 1614.1936 6.0070 0.0000 4228.9210 -15746.0489 304.7529 -15726.6571 -15728.3595 309.2883 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 PRESSURE: 29150 0 0 0 0 0 0 0 0 0 GPRESSURE: 29150 0 0 0 0 0 0 0 0 0 PRESSAVG: 29150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29150 0 0 0 0 0 0 0 0 0 ENERGY: 29150 249.3881 713.5846 301.8450 45.3213 -22931.4301 1587.0677 5.5791 0.0000 4326.6723 -15701.9721 311.7973 -15685.0305 -15679.9611 310.3059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29150 WRITING 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4328.7512 -15759.2388 311.9471 -15739.8122 -15743.8315 310.9297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29250 WRITING COORDINATES TO DCD FILE AT STEP 29250 WRITING COORDINATES TO RESTART FILE AT STEP 29250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29300 0 0 0 0 0 0 0 0 0 GPRESSURE: 29300 0 0 0 0 0 0 0 0 0 PRESSAVG: 29300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29300 0 0 0 0 0 0 0 0 0 ENERGY: 29300 253.2358 725.3511 302.4680 37.5546 -23050.0553 1715.4592 6.3184 0.0000 4200.1608 -15809.5075 302.6804 -15791.1432 -15790.7454 308.6418 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 PRESSURE: 29350 0 0 0 0 0 0 0 0 0 GPRESSURE: 29350 0 0 0 0 0 0 0 0 0 PRESSAVG: 29350 0 0 0 0 0 0 0 0 0 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RESTART VELOCITIES PRESSURE: 29450 0 0 0 0 0 0 0 0 0 GPRESSURE: 29450 0 0 0 0 0 0 0 0 0 PRESSAVG: 29450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29450 0 0 0 0 0 0 0 0 0 ENERGY: 29450 246.0133 707.6203 282.5785 39.8983 -23221.6897 1744.1369 7.0531 0.0000 4254.5472 -15939.8421 306.5997 -15923.0773 -15918.0158 307.4869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29450 WRITING COORDINATES TO DCD FILE AT STEP 29450 WRITING COORDINATES TO RESTART FILE AT STEP 29450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29500 0 0 0 0 0 0 0 0 0 GPRESSURE: 29500 0 0 0 0 0 0 0 0 0 PRESSAVG: 29500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29500 0 0 0 0 0 0 0 0 0 TIMING: 29500 CPU: 2837.3, 0.0967093/step Wall: 2904.58, 0.0989078/step, 1.93694 hours remaining, 24820 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 29500 236.1651 710.7769 302.9796 36.2712 -23031.5923 1636.1580 1.4659 0.0000 4171.1554 -15936.6202 300.5901 -15920.1186 -15915.1628 305.5689 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 PRESSURE: 29550 0 0 0 0 0 0 0 0 0 GPRESSURE: 29550 0 0 0 0 0 0 0 0 0 PRESSAVG: 29550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29550 0 0 0 0 0 0 0 0 0 ENERGY: 29550 234.4791 719.9483 294.7469 34.9034 -23101.0073 1654.6709 1.8065 0.0000 4208.5039 -15951.9485 303.2816 -15935.3851 -15930.6042 303.7334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29550 WRITING COORDINATES TO DCD FILE AT STEP 29550 WRITING COORDINATES TO RESTART FILE AT STEP 29550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29600 0 0 0 0 0 0 0 0 0 GPRESSURE: 29600 0 0 0 0 0 0 0 0 0 PRESSAVG: 29600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29600 0 0 0 0 0 0 0 0 0 ENERGY: 29600 219.1967 675.7657 301.1978 41.6709 -23075.0848 1656.3120 3.3781 0.0000 4234.5100 -15943.0536 305.1557 -15928.5726 -15916.6139 304.4445 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 PRESSURE: 29650 0 0 0 0 0 0 0 0 0 GPRESSURE: 29650 0 0 0 0 0 0 0 0 0 PRESSAVG: 29650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29650 0 0 0 0 0 0 0 0 0 ENERGY: 29650 226.3832 713.4436 297.1028 44.5468 -23163.6131 1708.5186 5.6874 0.0000 4226.9635 -15940.9672 304.6119 -15923.0093 -15925.2926 303.3457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29650 WRITING COORDINATES TO DCD FILE AT STEP 29650 WRITING COORDINATES TO RESTART FILE AT STEP 29650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29700 0 0 0 0 0 0 0 0 0 GPRESSURE: 29700 0 0 0 0 0 0 0 0 0 PRESSAVG: 29700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29700 0 0 0 0 0 0 0 0 0 ENERGY: 29700 210.6651 702.7780 315.5019 40.8033 -23204.3314 1726.3442 10.1136 0.0000 4209.1982 -15988.9272 303.3316 -15968.2675 -15980.5787 302.6770 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 PRESSURE: 29750 0 0 0 0 0 0 0 0 0 GPRESSURE: 29750 0 0 0 0 0 0 0 0 0 PRESSAVG: 29750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29750 0 0 0 0 0 0 0 0 0 ENERGY: 29750 243.9462 685.0934 298.6383 39.7987 -23169.9992 1640.1854 3.3700 0.0000 4291.9382 -15967.0290 309.2942 -15949.0397 -15950.0388 306.4304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29750 WRITING COORDINATES TO DCD FILE AT STEP 29750 WRITING COORDINATES TO RESTART FILE AT STEP 29750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29800 0 0 0 0 0 0 0 0 0 GPRESSURE: 29800 0 0 0 0 0 0 0 0 0 PRESSAVG: 29800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29800 0 0 0 0 0 0 0 0 0 ENERGY: 29800 228.3460 707.6616 299.0676 42.7648 -23158.5179 1674.3908 7.1172 0.0000 4215.8505 -15983.3194 303.8110 -15966.1073 -15963.4983 304.0148 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 PRESSURE: 29850 0 0 0 0 0 0 0 0 0 GPRESSURE: 29850 0 0 0 0 0 0 0 0 0 PRESSAVG: 29850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29850 0 0 0 0 0 0 0 0 0 ENERGY: 29850 244.6949 741.0985 297.2734 44.8245 -23254.8705 1691.9008 1.6267 0.0000 4266.0688 -15967.3829 307.4300 -15948.8129 -15951.4861 304.5352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29850 WRITING COORDINATES TO DCD FILE AT STEP 29850 WRITING COORDINATES TO RESTART FILE AT STEP 29850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29900 0 0 0 0 0 0 0 0 0 GPRESSURE: 29900 0 0 0 0 0 0 0 0 0 PRESSAVG: 29900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29900 0 0 0 0 0 0 0 0 0 ENERGY: 29900 239.4473 675.7740 301.9984 45.9542 -23114.2081 1705.5586 5.1755 0.0000 4155.0704 -15985.2296 299.4310 -15968.6004 -15963.9759 303.9870 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 PRESSURE: 29950 0 0 0 0 0 0 0 0 0 GPRESSURE: 29950 0 0 0 0 0 0 0 0 0 PRESSAVG: 29950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29950 0 0 0 0 0 0 0 0 0 ENERGY: 29950 256.4071 710.3086 306.1795 50.0240 -23076.0082 1561.6203 4.2334 0.0000 4223.3084 -15963.9270 304.3485 -15947.8943 -15940.9643 302.5601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29950 WRITING COORDINATES TO DCD FILE AT STEP 29950 WRITING COORDINATES TO RESTART FILE AT STEP 29950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30000 0 0 0 0 0 0 0 0 0 GPRESSURE: 30000 0 0 0 0 0 0 0 0 0 PRESSAVG: 30000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30000 0 0 0 0 0 0 0 0 0 TIMING: 30000 CPU: 2885.64, 0.0966793/step Wall: 2954.1, 0.099036/step, 1.9257 hours remaining, 24820 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 30000 255.7656 709.4753 306.4707 32.4959 -23075.3915 1579.4891 4.3807 0.0000 4246.8109 -15940.5032 306.0422 -15923.5598 -15920.4350 302.4622 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 PRESSURE: 30050 0 0 0 0 0 0 0 0 0 GPRESSURE: 30050 0 0 0 0 0 0 0 0 0 PRESSAVG: 30050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30050 0 0 0 0 0 0 0 0 0 ENERGY: 30050 237.9590 677.7857 302.7489 39.4991 -23042.7949 1597.9618 2.5291 0.0000 4242.5310 -15941.7805 305.7337 -15924.2567 -15922.7380 303.3401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30050 WRITING COORDINATES TO DCD FILE AT STEP 30050 WRITING COORDINATES TO RESTART FILE AT STEP 30050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30100 0 0 0 0 0 0 0 0 0 GPRESSURE: 30100 0 0 0 0 0 0 0 0 0 PRESSAVG: 30100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30100 0 0 0 0 0 0 0 0 0 ENERGY: 30100 240.3577 693.3064 290.0273 37.5415 -23105.9426 1639.2997 6.6645 0.0000 4357.4624 -15841.2832 314.0162 -15822.9980 -15824.5710 307.5833 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 PRESSURE: 30150 0 0 0 0 0 0 0 0 0 GPRESSURE: 30150 0 0 0 0 0 0 0 0 0 PRESSAVG: 30150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30150 0 0 0 0 0 0 0 0 0 ENERGY: 30150 230.3036 696.9953 293.8058 45.8224 -23178.7468 1759.9650 2.5906 0.0000 4328.2646 -15820.9995 311.9120 -15803.3423 -15801.4106 312.0388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30150 WRITING COORDINATES TO DCD FILE AT STEP 30150 WRITING COORDINATES TO RESTART FILE AT STEP 30150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30200 0 0 0 0 0 0 0 0 0 GPRESSURE: 30200 0 0 0 0 0 0 0 0 0 PRESSAVG: 30200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30200 0 0 0 0 0 0 0 0 0 ENERGY: 30200 238.7725 719.7324 313.0092 43.2793 -23105.8124 1643.8903 1.8228 0.0000 4305.1180 -15840.1880 310.2440 -15822.4554 -15821.9863 309.0692 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 PRESSURE: 30250 0 0 0 0 0 0 0 0 0 GPRESSURE: 30250 0 0 0 0 0 0 0 0 0 PRESSAVG: 30250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30250 0 0 0 0 0 0 0 0 0 ENERGY: 30250 223.9438 703.7928 311.6993 42.7246 -23032.6282 1622.6297 4.6346 0.0000 4203.8036 -15919.3999 302.9429 -15900.3339 -15903.8957 308.7826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30250 WRITING COORDINATES TO DCD FILE AT STEP 30250 WRITING COORDINATES TO RESTART FILE AT STEP 30250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30300 0 0 0 0 0 0 0 0 0 GPRESSURE: 30300 0 0 0 0 0 0 0 0 0 PRESSAVG: 30300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30300 0 0 0 0 0 0 0 0 0 ENERGY: 30300 226.0484 693.3785 316.0106 40.8447 -23161.0465 1724.2530 4.3979 0.0000 4252.5921 -15903.5213 306.4588 -15884.5717 -15887.4930 307.2939 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 PRESSURE: 30350 0 0 0 0 0 0 0 0 0 GPRESSURE: 30350 0 0 0 0 0 0 0 0 0 PRESSAVG: 30350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30350 0 0 0 0 0 0 0 0 0 ENERGY: 30350 224.7542 706.9296 311.6583 37.9599 -23024.5520 1628.0759 2.9615 0.0000 4209.8886 -15902.3239 303.3814 -15884.1798 -15885.0165 306.3115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30350 WRITING COORDINATES TO DCD FILE AT STEP 30350 WRITING COORDINATES TO RESTART FILE AT STEP 30350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30400 0 0 0 0 0 0 0 0 0 GPRESSURE: 30400 0 0 0 0 0 0 0 0 0 PRESSAVG: 30400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30400 0 0 0 0 0 0 0 0 0 ENERGY: 30400 248.8723 749.5313 292.7531 33.4188 -23004.8998 1656.6452 2.8614 0.0000 4181.2146 -15839.6030 301.3150 -15822.1819 -15819.4541 307.7609 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 PRESSURE: 30450 0 0 0 0 0 0 0 0 0 GPRESSURE: 30450 0 0 0 0 0 0 0 0 0 PRESSAVG: 30450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30450 0 0 0 0 0 0 0 0 0 ENERGY: 30450 251.6135 710.2576 300.4952 44.7330 -23078.6727 1641.6189 3.6102 0.0000 4297.6620 -15828.6823 309.7067 -15810.8175 -15811.2982 306.7858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30450 WRITING COORDINATES TO DCD FILE AT STEP 30450 WRITING COORDINATES TO RESTART FILE AT STEP 30450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30500 0 0 0 0 0 0 0 0 0 GPRESSURE: 30500 0 0 0 0 0 0 0 0 0 PRESSAVG: 30500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30500 0 0 0 0 0 0 0 0 0 TIMING: 30500 CPU: 2934.09, 0.0969013/step Wall: 3004.08, 0.0999742/step, 1.93006 hours remaining, 24820 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 30500 242.2698 720.5447 319.1384 37.0780 -22992.1086 1583.9149 2.9265 0.0000 4173.4633 -15912.7730 300.7564 -15894.0947 -15896.8353 304.4682 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 PRESSURE: 30550 0 0 0 0 0 0 0 0 0 GPRESSURE: 30550 0 0 0 0 0 0 0 0 0 PRESSAVG: 30550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30550 0 0 0 0 0 0 0 0 0 ENERGY: 30550 228.6894 709.7393 300.5884 51.4028 -23048.6496 1583.2687 5.2339 0.0000 4314.5974 -15855.1296 310.9271 -15837.9665 -15835.4835 306.6459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30550 WRITING COORDINATES TO DCD FILE AT STEP 30550 WRITING COORDINATES TO RESTART FILE AT STEP 30550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30600 0 0 0 0 0 0 0 0 0 GPRESSURE: 30600 0 0 0 0 0 0 0 0 0 PRESSAVG: 30600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30600 0 0 0 0 0 0 0 0 0 ENERGY: 30600 220.8294 729.2694 331.7709 41.7833 -22893.7230 1493.5104 4.2104 0.0000 4268.5185 -15803.8308 307.6065 -15787.1601 -15783.7973 303.3698 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 PRESSURE: 30650 0 0 0 0 0 0 0 0 0 GPRESSURE: 30650 0 0 0 0 0 0 0 0 0 PRESSAVG: 30650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30650 0 0 0 0 0 0 0 0 0 ENERGY: 30650 232.2330 671.6724 301.2444 41.0018 -22979.3580 1634.3512 4.2401 0.0000 4287.9661 -15806.6490 309.0080 -15789.8757 -15786.7406 306.0253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30650 WRITING COORDINATES TO DCD FILE AT STEP 30650 WRITING COORDINATES TO RESTART FILE AT STEP 30650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30700 0 0 0 0 0 0 0 0 0 GPRESSURE: 30700 0 0 0 0 0 0 0 0 0 PRESSAVG: 30700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30700 0 0 0 0 0 0 0 0 0 ENERGY: 30700 244.2971 689.9548 306.1352 47.9236 -22967.0875 1619.1203 4.0786 0.0000 4241.9025 -15813.6754 305.6884 -15794.5559 -15799.6845 305.6901 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 PRESSURE: 30750 0 0 0 0 0 0 0 0 0 GPRESSURE: 30750 0 0 0 0 0 0 0 0 0 PRESSAVG: 30750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30750 0 0 0 0 0 0 0 0 0 ENERGY: 30750 220.0836 737.6585 297.4098 39.1664 -22986.0249 1627.9147 1.5084 0.0000 4263.5119 -15798.7716 307.2457 -15779.7703 -15784.3721 306.2808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30750 WRITING COORDINATES TO DCD FILE AT STEP 30750 WRITING COORDINATES TO RESTART FILE AT STEP 30750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30800 0 0 0 0 0 0 0 0 0 GPRESSURE: 30800 0 0 0 0 0 0 0 0 0 PRESSAVG: 30800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30800 0 0 0 0 0 0 0 0 0 ENERGY: 30800 250.6863 684.1259 302.3136 32.4539 -23002.5089 1675.4923 2.3596 0.0000 4281.7294 -15773.3479 308.5585 -15753.4398 -15759.4662 308.0697 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 PRESSURE: 30850 0 0 0 0 0 0 0 0 0 GPRESSURE: 30850 0 0 0 0 0 0 0 0 0 PRESSAVG: 30850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30850 0 0 0 0 0 0 0 0 0 ENERGY: 30850 244.8285 699.2886 298.2101 34.5175 -22845.1460 1530.4191 2.8335 0.0000 4315.6979 -15719.3509 311.0064 -15701.1663 -15702.1482 309.0244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30850 WRITING COORDINATES TO DCD FILE AT STEP 30850 WRITING COORDINATES TO RESTART FILE AT STEP 30850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30900 0 0 0 0 0 0 0 0 0 GPRESSURE: 30900 0 0 0 0 0 0 0 0 0 PRESSAVG: 30900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30900 0 0 0 0 0 0 0 0 0 ENERGY: 30900 251.6875 680.7725 308.7761 39.1790 -22894.1494 1617.0693 2.1703 0.0000 4347.0901 -15647.4045 313.2687 -15629.1439 -15629.9830 310.8033 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 PRESSURE: 30950 0 0 0 0 0 0 0 0 0 GPRESSURE: 30950 0 0 0 0 0 0 0 0 0 PRESSAVG: 30950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30950 0 0 0 0 0 0 0 0 0 ENERGY: 30950 220.8135 702.7554 325.1810 42.7906 -22890.7300 1575.9630 3.8254 0.0000 4362.4558 -15656.9453 314.3760 -15641.2967 -15630.8860 312.8468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30950 WRITING COORDINATES TO DCD FILE AT STEP 30950 WRITING COORDINATES TO RESTART FILE AT STEP 30950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31000 0 0 0 0 0 0 0 0 0 GPRESSURE: 31000 0 0 0 0 0 0 0 0 0 PRESSAVG: 31000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31000 0 0 0 0 0 0 0 0 0 TIMING: 31000 CPU: 2982.5, 0.0968173/step Wall: 3053.9, 0.0996352/step, 1.90968 hours remaining, 24820 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 31000 232.4896 705.6201 301.9249 34.8548 -22847.4635 1586.4464 4.7591 0.0000 4378.0510 -15603.3177 315.4999 -15585.0453 -15585.8604 311.3290 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 PRESSURE: 31050 0 0 0 0 0 0 0 0 0 GPRESSURE: 31050 0 0 0 0 0 0 0 0 0 PRESSAVG: 31050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31050 0 0 0 0 0 0 0 0 0 ENERGY: 31050 234.8028 701.5098 300.5468 40.0390 -22881.6125 1641.8033 4.7382 0.0000 4300.3057 -15657.8670 309.8972 -15638.6038 -15641.7619 312.5537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31050 WRITING COORDINATES TO DCD FILE AT STEP 31050 WRITING COORDINATES TO RESTART FILE AT STEP 31050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31100 0 0 0 0 0 0 0 0 0 GPRESSURE: 31100 0 0 0 0 0 0 0 0 0 PRESSAVG: 31100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31100 0 0 0 0 0 0 0 0 0 ENERGY: 31100 240.7389 677.4713 295.1697 41.2218 -22773.3506 1563.0943 7.5074 0.0000 4272.0848 -15676.0624 307.8635 -15658.1266 -15656.8163 308.9030 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 PRESSURE: 31150 0 0 0 0 0 0 0 0 0 GPRESSURE: 31150 0 0 0 0 0 0 0 0 0 PRESSAVG: 31150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31150 0 0 0 0 0 0 0 0 0 ENERGY: 31150 246.7545 688.1945 310.0099 33.8777 -22815.6405 1593.7048 4.6786 0.0000 4254.5438 -15683.8766 306.5994 -15667.6917 -15659.3173 308.5152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31150 WRITING COORDINATES TO DCD FILE AT STEP 31150 WRITING COORDINATES TO RESTART FILE AT STEP 31150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31200 0 0 0 0 0 0 0 0 0 GPRESSURE: 31200 0 0 0 0 0 0 0 0 0 PRESSAVG: 31200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31200 0 0 0 0 0 0 0 0 0 ENERGY: 31200 228.7488 695.2259 315.6935 32.8805 -22852.9848 1562.0201 6.2166 0.0000 4377.3511 -15634.8481 315.4494 -15618.4838 -15612.3356 309.1906 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 PRESSURE: 31250 0 0 0 0 0 0 0 0 0 GPRESSURE: 31250 0 0 0 0 0 0 0 0 0 PRESSAVG: 31250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31250 0 0 0 0 0 0 0 0 0 ENERGY: 31250 229.6316 680.9009 287.5057 44.1703 -22893.2765 1605.4381 4.1236 0.0000 4320.5628 -15720.9436 311.3570 -15703.0810 -15701.3630 310.7991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31250 WRITING COORDINATES TO DCD FILE AT STEP 31250 WRITING COORDINATES TO RESTART FILE AT STEP 31250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31300 0 0 0 0 0 0 0 0 0 GPRESSURE: 31300 0 0 0 0 0 0 0 0 0 PRESSAVG: 31300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31300 0 0 0 0 0 0 0 0 0 ENERGY: 31300 219.3237 676.5691 293.7089 41.2844 -22746.7619 1551.2911 4.6532 0.0000 4290.3803 -15669.5511 309.1820 -15651.4717 -15653.2308 308.3693 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 PRESSURE: 31350 0 0 0 0 0 0 0 0 0 GPRESSURE: 31350 0 0 0 0 0 0 0 0 0 PRESSAVG: 31350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31350 0 0 0 0 0 0 0 0 0 ENERGY: 31350 234.4760 676.3179 304.0671 36.7397 -22830.3877 1604.4984 4.6289 0.0000 4298.3800 -15671.2796 309.7584 -15653.8265 -15651.2339 309.2673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31350 WRITING COORDINATES TO DCD FILE AT STEP 31350 WRITING COORDINATES TO RESTART FILE AT STEP 31350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31400 0 0 0 0 0 0 0 0 0 GPRESSURE: 31400 0 0 0 0 0 0 0 0 0 PRESSAVG: 31400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31400 0 0 0 0 0 0 0 0 0 ENERGY: 31400 239.0849 695.7887 292.0210 38.4448 -22886.6791 1590.2424 3.4601 0.0000 4304.1285 -15723.5086 310.1727 -15705.9392 -15703.3472 308.8356 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 PRESSURE: 31450 0 0 0 0 0 0 0 0 0 GPRESSURE: 31450 0 0 0 0 0 0 0 0 0 PRESSAVG: 31450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31450 0 0 0 0 0 0 0 0 0 ENERGY: 31450 263.8392 652.7686 306.4228 44.1020 -22830.2856 1550.2731 2.2359 0.0000 4334.2249 -15676.4191 312.3416 -15660.0043 -15653.5597 310.4349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31450 WRITING COORDINATES TO DCD FILE AT STEP 31450 WRITING COORDINATES TO RESTART FILE AT STEP 31450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31500 0 0 0 0 0 0 0 0 0 GPRESSURE: 31500 0 0 0 0 0 0 0 0 0 PRESSAVG: 31500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31500 0 0 0 0 0 0 0 0 0 TIMING: 31500 CPU: 3030.7, 0.0963893/step Wall: 3103.53, 0.0992642/step, 1.88878 hours remaining, 24820 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 31500 262.2856 691.3388 306.2392 36.5705 -22958.9111 1610.9743 0.7129 0.0000 4305.0495 -15745.7403 310.2391 -15728.7537 -15723.9938 309.5419 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 PRESSURE: 31550 0 0 0 0 0 0 0 0 0 GPRESSURE: 31550 0 0 0 0 0 0 0 0 0 PRESSAVG: 31550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31550 0 0 0 0 0 0 0 0 0 ENERGY: 31550 214.3123 723.9254 293.0941 48.0480 -22941.3525 1695.5130 1.8709 0.0000 4285.1515 -15679.4373 308.8051 -15662.1584 -15660.3791 312.2625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31550 WRITING COORDINATES TO DCD FILE AT STEP 31550 WRITING COORDINATES TO RESTART FILE AT STEP 31550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31600 0 0 0 0 0 0 0 0 0 GPRESSURE: 31600 0 0 0 0 0 0 0 0 0 PRESSAVG: 31600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31600 0 0 0 0 0 0 0 0 0 ENERGY: 31600 241.2440 675.8368 314.6318 40.2137 -22825.6685 1650.9413 1.1020 0.0000 4235.3999 -15666.2988 305.2198 -15645.8798 -15656.1138 310.7612 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 PRESSURE: 31650 0 0 0 0 0 0 0 0 0 GPRESSURE: 31650 0 0 0 0 0 0 0 0 0 PRESSAVG: 31650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31650 0 0 0 0 0 0 0 0 0 ENERGY: 31650 250.3248 706.2407 320.3004 41.8926 -22842.6804 1605.4629 4.2717 0.0000 4376.9022 -15537.2851 315.4171 -15520.7841 -15515.4773 312.2455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31650 WRITING 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RESTART VELOCITIES PRESSURE: 31950 0 0 0 0 0 0 0 0 0 GPRESSURE: 31950 0 0 0 0 0 0 0 0 0 PRESSAVG: 31950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31950 0 0 0 0 0 0 0 0 0 ENERGY: 31950 250.2954 690.0518 303.4312 42.1702 -23059.3514 1687.6448 7.9886 0.0000 4283.0150 -15794.7544 308.6512 -15777.1405 -15776.7667 308.8821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31950 WRITING COORDINATES TO DCD FILE AT STEP 31950 WRITING COORDINATES TO RESTART FILE AT STEP 31950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32000 0 0 0 0 0 0 0 0 0 GPRESSURE: 32000 0 0 0 0 0 0 0 0 0 PRESSAVG: 32000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32000 0 0 0 0 0 0 0 0 0 TIMING: 32000 CPU: 3079.14, 0.0968813/step Wall: 3153.18, 0.0992924/step, 1.87552 hours remaining, 24864 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 32000 237.1450 711.3589 312.4536 40.9657 -23106.5819 1757.5865 4.2472 0.0000 4281.0198 -15761.8052 308.5074 -15743.4356 -15745.7462 309.8296 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 PRESSURE: 32050 0 0 0 0 0 0 0 0 0 GPRESSURE: 32050 0 0 0 0 0 0 0 0 0 PRESSAVG: 32050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32050 0 0 0 0 0 0 0 0 0 ENERGY: 32050 233.4073 706.9032 315.1729 42.7648 -22842.4192 1557.3900 3.5655 0.0000 4200.5201 -15782.6953 302.7063 -15765.1558 -15765.5723 306.8216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32050 WRITING COORDINATES TO DCD FILE AT STEP 32050 WRITING COORDINATES TO RESTART FILE AT STEP 32050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32100 0 0 0 0 0 0 0 0 0 GPRESSURE: 32100 0 0 0 0 0 0 0 0 0 PRESSAVG: 32100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32100 0 0 0 0 0 0 0 0 0 ENERGY: 32100 222.9929 713.2859 319.0476 44.5222 -22871.4847 1557.5942 3.6599 0.0000 4237.9066 -15772.4753 305.4005 -15754.2010 -15757.1746 303.9829 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 PRESSURE: 32150 0 0 0 0 0 0 0 0 0 GPRESSURE: 32150 0 0 0 0 0 0 0 0 0 PRESSAVG: 32150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32150 0 0 0 0 0 0 0 0 0 ENERGY: 32150 236.6360 692.5992 314.0349 48.5651 -22966.8609 1604.0940 5.5921 0.0000 4318.9337 -15746.4058 311.2396 -15729.2277 -15728.1430 307.9566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32150 WRITING COORDINATES TO DCD FILE AT STEP 32150 WRITING COORDINATES TO RESTART FILE AT STEP 32150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32200 0 0 0 0 0 0 0 0 0 GPRESSURE: 32200 0 0 0 0 0 0 0 0 0 PRESSAVG: 32200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32200 0 0 0 0 0 0 0 0 0 ENERGY: 32200 224.0501 733.6075 316.3866 31.8525 -22985.7233 1718.1920 4.6374 0.0000 4238.9056 -15718.0916 305.4725 -15701.0992 -15698.6595 309.5562 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 PRESSURE: 32250 0 0 0 0 0 0 0 0 0 GPRESSURE: 32250 0 0 0 0 0 0 0 0 0 PRESSAVG: 32250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32250 0 0 0 0 0 0 0 0 0 ENERGY: 32250 225.3176 687.6997 312.8323 41.0841 -22986.6254 1618.8945 5.7299 0.0000 4329.1290 -15765.9382 311.9743 -15748.9653 -15745.2651 309.9064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32250 WRITING COORDINATES TO DCD FILE AT STEP 32250 WRITING COORDINATES TO RESTART FILE AT STEP 32250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32300 0 0 0 0 0 0 0 0 0 GPRESSURE: 32300 0 0 0 0 0 0 0 0 0 PRESSAVG: 32300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32300 0 0 0 0 0 0 0 0 0 ENERGY: 32300 215.2656 699.9408 315.1608 44.6538 -22921.5364 1646.0799 6.3065 0.0000 4210.2310 -15783.8980 303.4061 -15765.7136 -15766.6778 305.2964 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 PRESSURE: 32350 0 0 0 0 0 0 0 0 0 GPRESSURE: 32350 0 0 0 0 0 0 0 0 0 PRESSAVG: 32350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32350 0 0 0 0 0 0 0 0 0 ENERGY: 32350 245.5865 701.4069 306.3554 44.9122 -23021.4714 1646.9177 5.2124 0.0000 4292.6996 -15778.3806 309.3491 -15762.7073 -15754.2614 304.8922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32350 WRITING COORDINATES TO DCD FILE AT STEP 32350 WRITING COORDINATES TO RESTART FILE AT STEP 32350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32400 0 0 0 0 0 0 0 0 0 GPRESSURE: 32400 0 0 0 0 0 0 0 0 0 PRESSAVG: 32400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32400 0 0 0 0 0 0 0 0 0 ENERGY: 32400 243.8819 674.5693 304.0045 47.3469 -22998.4774 1680.9645 4.6020 0.0000 4257.4067 -15785.7017 306.8057 -15765.5490 -15774.0736 306.0272 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 PRESSURE: 32450 0 0 0 0 0 0 0 0 0 GPRESSURE: 32450 0 0 0 0 0 0 0 0 0 PRESSAVG: 32450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32450 0 0 0 0 0 0 0 0 0 ENERGY: 32450 243.1501 711.8676 319.7335 39.1674 -22844.5852 1530.3822 3.6324 0.0000 4269.3990 -15727.2531 307.6700 -15712.4005 -15701.2250 305.9717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32450 WRITING COORDINATES TO DCD FILE AT STEP 32450 WRITING COORDINATES TO RESTART FILE AT STEP 32450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32500 0 0 0 0 0 0 0 0 0 GPRESSURE: 32500 0 0 0 0 0 0 0 0 0 PRESSAVG: 32500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32500 0 0 0 0 0 0 0 0 0 TIMING: 32500 CPU: 3127.28, 0.0962854/step Wall: 3202.8, 0.0992478/step, 1.8609 hours remaining, 24864 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 32500 234.9913 700.8044 310.4052 36.1117 -22867.7220 1626.2006 1.7384 0.0000 4246.0097 -15711.4606 305.9844 -15692.4968 -15697.8371 307.6396 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 PRESSURE: 32550 0 0 0 0 0 0 0 0 0 GPRESSURE: 32550 0 0 0 0 0 0 0 0 0 PRESSAVG: 32550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32550 0 0 0 0 0 0 0 0 0 ENERGY: 32550 222.8659 745.2063 294.9640 38.5607 -22905.5289 1584.7629 3.6097 0.0000 4307.8410 -15707.7185 310.4402 -15691.0773 -15687.1746 308.3891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32550 WRITING COORDINATES TO DCD FILE AT STEP 32550 WRITING COORDINATES TO RESTART FILE AT STEP 32550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32600 0 0 0 0 0 0 0 0 0 GPRESSURE: 32600 0 0 0 0 0 0 0 0 0 PRESSAVG: 32600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32600 0 0 0 0 0 0 0 0 0 ENERGY: 32600 231.9367 695.1085 302.3140 37.3012 -22876.1857 1580.2804 4.3622 0.0000 4294.9154 -15729.9673 309.5088 -15709.8911 -15718.7073 309.0273 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 PRESSURE: 32650 0 0 0 0 0 0 0 0 0 GPRESSURE: 32650 0 0 0 0 0 0 0 0 0 PRESSAVG: 32650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32650 0 0 0 0 0 0 0 0 0 ENERGY: 32650 247.7043 709.3408 298.3859 46.6214 -22913.3618 1642.9741 3.0553 0.0000 4279.0489 -15686.2311 308.3654 -15666.4510 -15675.1685 309.0014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32650 WRITING COORDINATES TO DCD FILE AT STEP 32650 WRITING COORDINATES TO RESTART FILE AT STEP 32650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32700 0 0 0 0 0 0 0 0 0 GPRESSURE: 32700 0 0 0 0 0 0 0 0 0 PRESSAVG: 32700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32700 0 0 0 0 0 0 0 0 0 ENERGY: 32700 251.6537 713.9981 318.0533 48.0079 -22890.2868 1598.5682 5.9694 0.0000 4303.5161 -15650.5202 310.1286 -15630.9443 -15638.2141 309.0380 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 PRESSURE: 32750 0 0 0 0 0 0 0 0 0 GPRESSURE: 32750 0 0 0 0 0 0 0 0 0 PRESSAVG: 32750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32750 0 0 0 0 0 0 0 0 0 ENERGY: 32750 242.9611 696.5838 320.6867 45.6758 -22984.5739 1692.5003 3.7753 0.0000 4383.2359 -15599.1550 315.8735 -15582.8592 -15577.5546 310.3288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32750 WRITING COORDINATES TO DCD FILE AT STEP 32750 WRITING COORDINATES TO RESTART FILE AT STEP 32750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32800 0 0 0 0 0 0 0 0 0 GPRESSURE: 32800 0 0 0 0 0 0 0 0 0 PRESSAVG: 32800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32800 0 0 0 0 0 0 0 0 0 ENERGY: 32800 233.3700 692.7138 311.5544 44.8565 -22970.0407 1663.9687 2.9800 0.0000 4399.6440 -15620.9535 317.0559 -15601.0811 -15608.3644 315.2220 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 PRESSURE: 32850 0 0 0 0 0 0 0 0 0 GPRESSURE: 32850 0 0 0 0 0 0 0 0 0 PRESSAVG: 32850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32850 0 0 0 0 0 0 0 0 0 ENERGY: 32850 238.5649 739.4140 309.8035 43.0811 -22898.0297 1708.1988 4.6573 0.0000 4252.2721 -15602.0381 306.4357 -15583.7327 -15583.7863 311.6371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32850 WRITING COORDINATES TO DCD FILE AT STEP 32850 WRITING COORDINATES TO RESTART FILE AT STEP 32850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32900 0 0 0 0 0 0 0 0 0 GPRESSURE: 32900 0 0 0 0 0 0 0 0 0 PRESSAVG: 32900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32900 0 0 0 0 0 0 0 0 0 ENERGY: 32900 227.1139 702.5723 314.3609 49.2119 -22901.4026 1660.0411 3.9772 0.0000 4339.1723 -15604.9532 312.6981 -15585.5225 -15589.6378 311.4974 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 PRESSURE: 32950 0 0 0 0 0 0 0 0 0 GPRESSURE: 32950 0 0 0 0 0 0 0 0 0 PRESSAVG: 32950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32950 0 0 0 0 0 0 0 0 0 ENERGY: 32950 239.4016 729.6076 296.3029 30.2643 -22814.2981 1538.5158 5.3849 0.0000 4318.8689 -15655.9521 311.2350 -15638.9621 -15633.5520 310.8999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32950 WRITING COORDINATES TO DCD FILE AT STEP 32950 WRITING COORDINATES TO RESTART FILE AT STEP 32950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 33000 0 0 0 0 0 0 0 0 0 GPRESSURE: 33000 0 0 0 0 0 0 0 0 0 PRESSAVG: 33000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33000 0 0 0 0 0 0 0 0 0 TIMING: 33000 CPU: 3175.52, 0.0964853/step Wall: 3252.2, 0.0988031/step, 1.83884 hours remaining, 24864 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 33000 216.5075 716.4560 306.6220 42.8353 -22846.2966 1555.4814 6.7710 0.0000 4373.3296 -15628.2938 315.1596 -15607.7211 -15615.2997 312.4527 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 PRESSURE: 33050 0 0 0 0 0 0 0 0 0 GPRESSURE: 33050 0 0 0 0 0 0 0 0 0 PRESSAVG: 33050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33050 0 0 0 0 0 0 0 0 0 ENERGY: 33050 237.6341 719.3001 305.3402 38.0217 -22882.0196 1653.2295 4.4846 0.0000 4266.2350 -15657.7746 307.4419 -15640.6193 -15634.7898 309.5102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33050 WRITING COORDINATES TO DCD FILE AT STEP 33050 WRITING COORDINATES TO RESTART FILE AT STEP 33050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 33100 0 0 0 0 0 0 0 0 0 GPRESSURE: 33100 0 0 0 0 0 0 0 0 0 PRESSAVG: 33100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33100 0 0 0 0 0 0 0 0 0 ENERGY: 33100 233.4897 751.5388 302.9134 48.2711 -22643.9478 1405.5085 4.5518 0.0000 4297.7054 -15599.9690 309.7098 -15583.1729 -15577.7637 309.8612 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 PRESSURE: 33150 0 0 0 0 0 0 0 0 0 GPRESSURE: 33150 0 0 0 0 0 0 0 0 0 PRESSAVG: 33150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33150 0 0 0 0 0 0 0 0 0 ENERGY: 33150 259.1115 740.8233 313.7163 43.5966 -22999.5103 1724.6628 5.0566 0.0000 4385.2552 -15527.2881 316.0190 -15507.0958 -15513.0757 314.8172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33150 WRITING 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RESTART VELOCITIES PRESSURE: 33450 0 0 0 0 0 0 0 0 0 GPRESSURE: 33450 0 0 0 0 0 0 0 0 0 PRESSAVG: 33450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33450 0 0 0 0 0 0 0 0 0 ENERGY: 33450 230.4966 741.7014 305.4246 42.2403 -22981.7416 1680.7293 5.7667 0.0000 4373.0306 -15602.3520 315.1381 -15582.9368 -15583.0980 316.0370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33450 WRITING COORDINATES TO DCD FILE AT STEP 33450 WRITING COORDINATES TO RESTART FILE AT STEP 33450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 33500 0 0 0 0 0 0 0 0 0 GPRESSURE: 33500 0 0 0 0 0 0 0 0 0 PRESSAVG: 33500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33500 0 0 0 0 0 0 0 0 0 TIMING: 33500 CPU: 3223.81, 0.0965773/step Wall: 3301.68, 0.0989496/step, 1.82782 hours remaining, 24864 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 33500 233.3985 736.4131 318.0805 38.4880 -22882.6365 1623.1140 4.0680 0.0000 4307.0179 -15622.0565 310.3809 -15602.2551 -15605.5886 313.3507 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 PRESSURE: 33550 0 0 0 0 0 0 0 0 0 GPRESSURE: 33550 0 0 0 0 0 0 0 0 0 PRESSAVG: 33550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33550 0 0 0 0 0 0 0 0 0 ENERGY: 33550 201.2138 694.9868 335.7656 46.7823 -22882.2794 1648.9662 0.9603 0.0000 4302.6158 -15650.9885 310.0637 -15634.0767 -15627.8552 310.8548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33550 WRITING COORDINATES TO DCD FILE AT STEP 33550 WRITING COORDINATES TO RESTART FILE AT STEP 33550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 33600 0 0 0 0 0 0 0 0 0 GPRESSURE: 33600 0 0 0 0 0 0 0 0 0 PRESSAVG: 33600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33600 0 0 0 0 0 0 0 0 0 ENERGY: 33600 238.8465 752.9500 315.0089 46.1010 -22864.6786 1621.8638 5.9503 0.0000 4285.7560 -15598.2023 308.8487 -15582.3325 -15572.5342 311.4579 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 PRESSURE: 33650 0 0 0 0 0 0 0 0 0 GPRESSURE: 33650 0 0 0 0 0 0 0 0 0 PRESSAVG: 33650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33650 0 0 0 0 0 0 0 0 0 ENERGY: 33650 228.2686 697.0381 317.2738 43.1688 -22884.1944 1613.3608 3.1176 0.0000 4284.6439 -15697.3228 308.7686 -15679.0718 -15676.6360 312.2547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33650 WRITING COORDINATES TO DCD FILE AT STEP 33650 WRITING COORDINATES TO RESTART FILE AT STEP 33650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 33700 0 0 0 0 0 0 0 0 0 GPRESSURE: 33700 0 0 0 0 0 0 0 0 0 PRESSAVG: 33700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33700 0 0 0 0 0 0 0 0 0 ENERGY: 33700 223.7584 705.5604 296.1294 37.7244 -23055.1502 1706.7294 5.6126 0.0000 4299.3279 -15780.3076 309.8268 -15760.4098 -15764.5178 309.0053 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 PRESSURE: 33750 0 0 0 0 0 0 0 0 0 GPRESSURE: 33750 0 0 0 0 0 0 0 0 0 PRESSAVG: 33750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33750 0 0 0 0 0 0 0 0 0 ENERGY: 33750 244.4823 697.6111 308.8359 41.6911 -22964.8742 1648.3932 2.3490 0.0000 4272.7048 -15748.8068 307.9082 -15729.0334 -15733.3429 310.0395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33750 WRITING COORDINATES TO DCD FILE AT STEP 33750 WRITING COORDINATES TO RESTART FILE AT STEP 33750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 33800 0 0 0 0 0 0 0 0 0 GPRESSURE: 33800 0 0 0 0 0 0 0 0 0 PRESSAVG: 33800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33800 0 0 0 0 0 0 0 0 0 ENERGY: 33800 241.2019 717.7754 298.7499 43.0412 -22830.5781 1489.6699 2.5343 0.0000 4280.8522 -15756.7534 308.4953 -15738.0398 -15738.1106 308.4821 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 PRESSURE: 33850 0 0 0 0 0 0 0 0 0 GPRESSURE: 33850 0 0 0 0 0 0 0 0 0 PRESSAVG: 33850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33850 0 0 0 0 0 0 0 0 0 ENERGY: 33850 226.9146 728.8260 290.9842 45.5560 -22758.5075 1532.8755 2.0712 0.0000 4240.7794 -15690.5005 305.6075 -15674.1024 -15666.7774 307.4189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33850 WRITING COORDINATES TO DCD FILE AT STEP 33850 WRITING COORDINATES TO RESTART FILE AT STEP 33850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 33900 0 0 0 0 0 0 0 0 0 GPRESSURE: 33900 0 0 0 0 0 0 0 0 0 PRESSAVG: 33900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33900 0 0 0 0 0 0 0 0 0 ENERGY: 33900 247.8667 726.5750 319.8723 36.7556 -22791.1964 1509.9670 3.0040 0.0000 4291.9503 -15655.2055 309.2951 -15637.4009 -15634.3161 309.8857 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 PRESSURE: 33950 0 0 0 0 0 0 0 0 0 GPRESSURE: 33950 0 0 0 0 0 0 0 0 0 PRESSAVG: 33950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33950 0 0 0 0 0 0 0 0 0 ENERGY: 33950 253.1177 726.0847 315.0270 39.2113 -22968.7437 1639.1502 2.8285 0.0000 4316.4411 -15676.8832 311.0600 -15656.6372 -15663.5374 309.7191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33950 WRITING COORDINATES TO DCD FILE AT STEP 33950 WRITING COORDINATES TO RESTART FILE AT STEP 33950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34000 0 0 0 0 0 0 0 0 0 GPRESSURE: 34000 0 0 0 0 0 0 0 0 0 PRESSAVG: 34000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34000 0 0 0 0 0 0 0 0 0 TIMING: 34000 CPU: 3272.05, 0.0964773/step Wall: 3350.98, 0.0985957/step, 1.80759 hours remaining, 24904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 34000 248.4516 693.7844 317.7438 40.9706 -22967.7173 1599.3622 2.8671 0.0000 4375.7935 -15688.7441 315.3372 -15671.0439 -15666.9005 311.5348 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 PRESSURE: 34050 0 0 0 0 0 0 0 0 0 GPRESSURE: 34050 0 0 0 0 0 0 0 0 0 PRESSAVG: 34050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34050 0 0 0 0 0 0 0 0 0 ENERGY: 34050 238.0815 691.3449 312.3951 39.4692 -22863.5866 1570.5923 9.5231 0.0000 4366.4866 -15635.6940 314.6665 -15617.9592 -15614.7665 311.6810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34050 WRITING COORDINATES TO DCD FILE AT STEP 34050 WRITING COORDINATES TO RESTART FILE AT STEP 34050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34100 0 0 0 0 0 0 0 0 0 GPRESSURE: 34100 0 0 0 0 0 0 0 0 0 PRESSAVG: 34100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34100 0 0 0 0 0 0 0 0 0 ENERGY: 34100 249.9875 741.5714 301.3399 36.3383 -22864.0539 1605.5936 7.4912 0.0000 4264.8125 -15656.9196 307.3394 -15639.3970 -15635.7016 310.5161 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 PRESSURE: 34150 0 0 0 0 0 0 0 0 0 GPRESSURE: 34150 0 0 0 0 0 0 0 0 0 PRESSAVG: 34150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34150 0 0 0 0 0 0 0 0 0 ENERGY: 34150 237.5225 701.7576 300.4511 43.8765 -22832.0184 1584.9259 4.3087 0.0000 4259.0321 -15700.1440 306.9229 -15682.2839 -15679.5322 307.6778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34150 WRITING COORDINATES TO DCD FILE AT STEP 34150 WRITING COORDINATES TO RESTART FILE AT STEP 34150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34200 0 0 0 0 0 0 0 0 0 GPRESSURE: 34200 0 0 0 0 0 0 0 0 0 PRESSAVG: 34200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34200 0 0 0 0 0 0 0 0 0 ENERGY: 34200 215.4076 693.8544 319.2826 42.4001 -23042.4623 1753.1519 3.4263 0.0000 4332.9559 -15681.9835 312.2501 -15665.7752 -15657.7203 311.9753 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 PRESSURE: 34250 0 0 0 0 0 0 0 0 0 GPRESSURE: 34250 0 0 0 0 0 0 0 0 0 PRESSAVG: 34250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34250 0 0 0 0 0 0 0 0 0 ENERGY: 34250 230.2487 723.2888 304.8047 47.0181 -23036.8401 1656.7895 11.5834 0.0000 4386.4353 -15676.6715 316.1041 -15658.9921 -15655.7348 310.9811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34250 WRITING COORDINATES TO DCD FILE AT STEP 34250 WRITING COORDINATES TO RESTART FILE AT STEP 34250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34300 0 0 0 0 0 0 0 0 0 GPRESSURE: 34300 0 0 0 0 0 0 0 0 0 PRESSAVG: 34300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34300 0 0 0 0 0 0 0 0 0 ENERGY: 34300 225.2304 748.7710 301.4678 42.3879 -23052.5269 1710.5813 4.4335 0.0000 4365.3302 -15654.3249 314.5831 -15634.1807 -15641.7220 312.7562 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 PRESSURE: 34350 0 0 0 0 0 0 0 0 0 GPRESSURE: 34350 0 0 0 0 0 0 0 0 0 PRESSAVG: 34350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34350 0 0 0 0 0 0 0 0 0 ENERGY: 34350 241.9088 716.5283 303.4870 42.7913 -22971.1549 1638.7300 1.7201 0.0000 4349.5266 -15676.4628 313.4443 -15657.7987 -15658.6510 312.1304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34350 WRITING COORDINATES TO DCD FILE AT STEP 34350 WRITING COORDINATES TO RESTART FILE AT STEP 34350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34400 0 0 0 0 0 0 0 0 0 GPRESSURE: 34400 0 0 0 0 0 0 0 0 0 PRESSAVG: 34400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34400 0 0 0 0 0 0 0 0 0 ENERGY: 34400 254.5000 689.8234 311.4506 41.9777 -23001.3994 1667.6100 9.9293 0.0000 4349.5154 -15676.5931 313.4435 -15658.9654 -15654.9074 314.1390 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 PRESSURE: 34450 0 0 0 0 0 0 0 0 0 GPRESSURE: 34450 0 0 0 0 0 0 0 0 0 PRESSAVG: 34450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34450 0 0 0 0 0 0 0 0 0 ENERGY: 34450 218.9260 716.1747 317.0878 39.2745 -22864.0225 1547.2675 3.8558 0.0000 4322.9875 -15698.4486 311.5318 -15681.2160 -15678.7272 313.7652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34450 WRITING COORDINATES TO DCD FILE AT STEP 34450 WRITING COORDINATES TO RESTART FILE AT STEP 34450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34500 0 0 0 0 0 0 0 0 0 GPRESSURE: 34500 0 0 0 0 0 0 0 0 0 PRESSAVG: 34500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34500 0 0 0 0 0 0 0 0 0 TIMING: 34500 CPU: 3320.36, 0.0966213/step Wall: 3400.79, 0.0996239/step, 1.8126 hours remaining, 24904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 34500 244.4575 706.5890 303.4834 42.5895 -23015.8731 1663.2524 4.6910 0.0000 4272.3972 -15778.4130 307.8860 -15762.5562 -15755.2494 306.9995 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 PRESSURE: 34550 0 0 0 0 0 0 0 0 0 GPRESSURE: 34550 0 0 0 0 0 0 0 0 0 PRESSAVG: 34550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34550 0 0 0 0 0 0 0 0 0 ENERGY: 34550 211.7126 708.2657 301.2058 36.2179 -22971.9242 1664.6580 3.1766 0.0000 4351.8954 -15694.7922 313.6150 -15678.2759 -15673.6139 310.5286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34550 WRITING COORDINATES TO DCD FILE AT STEP 34550 WRITING COORDINATES TO RESTART FILE AT STEP 34550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34600 0 0 0 0 0 0 0 0 0 GPRESSURE: 34600 0 0 0 0 0 0 0 0 0 PRESSAVG: 34600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34600 0 0 0 0 0 0 0 0 0 ENERGY: 34600 246.5166 707.0833 284.6402 49.9795 -23027.6259 1658.6695 2.6548 0.0000 4339.4698 -15738.6121 312.7195 -15721.9168 -15716.2208 309.6636 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 PRESSURE: 34650 0 0 0 0 0 0 0 0 0 GPRESSURE: 34650 0 0 0 0 0 0 0 0 0 PRESSAVG: 34650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34650 0 0 0 0 0 0 0 0 0 ENERGY: 34650 228.8265 673.8479 287.1973 38.7657 -22856.2579 1543.6609 5.1588 0.0000 4341.7742 -15737.0266 312.8856 -15720.4939 -15714.1996 308.9264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34650 WRITING 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4333.7969 -15784.1751 312.3107 -15767.8651 -15762.9628 305.6618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34750 WRITING COORDINATES TO DCD FILE AT STEP 34750 WRITING COORDINATES TO RESTART FILE AT STEP 34750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34800 0 0 0 0 0 0 0 0 0 GPRESSURE: 34800 0 0 0 0 0 0 0 0 0 PRESSAVG: 34800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34800 0 0 0 0 0 0 0 0 0 ENERGY: 34800 248.6475 684.4565 313.9433 38.3243 -22972.3831 1644.7537 3.3649 0.0000 4269.8426 -15769.0503 307.7019 -15751.6014 -15751.1094 309.4287 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 PRESSURE: 34850 0 0 0 0 0 0 0 0 0 GPRESSURE: 34850 0 0 0 0 0 0 0 0 0 PRESSAVG: 34850 0 0 0 0 0 0 0 0 0 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RESTART VELOCITIES PRESSURE: 34950 0 0 0 0 0 0 0 0 0 GPRESSURE: 34950 0 0 0 0 0 0 0 0 0 PRESSAVG: 34950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34950 0 0 0 0 0 0 0 0 0 ENERGY: 34950 238.0340 720.4448 300.2152 39.5192 -22882.8789 1604.6240 8.3171 0.0000 4182.8183 -15788.9063 301.4306 -15770.6963 -15770.8613 303.4852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34950 WRITING COORDINATES TO DCD FILE AT STEP 34950 WRITING COORDINATES TO RESTART FILE AT STEP 34950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35000 0 0 0 0 0 0 0 0 0 GPRESSURE: 35000 0 0 0 0 0 0 0 0 0 PRESSAVG: 35000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35000 0 0 0 0 0 0 0 0 0 TIMING: 35000 CPU: 3368.42, 0.0961174/step Wall: 3449.98, 0.0983859/step, 1.77641 hours remaining, 24904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 35000 248.2602 712.8734 306.2879 46.4705 -22931.2985 1628.6674 3.5450 0.0000 4187.8002 -15797.3939 301.7896 -15779.0623 -15778.5059 307.4226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 WRITING COORDINATES TO DCD FILE AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35050 0 0 0 0 0 0 0 0 0 GPRESSURE: 35050 0 0 0 0 0 0 0 0 0 PRESSAVG: 35050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35050 0 0 0 0 0 0 0 0 0 ENERGY: 35050 244.2309 696.5349 309.5542 46.7985 -23040.2526 1709.0788 5.3235 0.0000 4271.2086 -15757.5233 307.8004 -15738.9322 -15740.9519 305.7425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35050 WRITING COORDINATES TO DCD FILE AT STEP 35050 WRITING COORDINATES TO RESTART FILE AT STEP 35050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35100 0 0 0 0 0 0 0 0 0 GPRESSURE: 35100 0 0 0 0 0 0 0 0 0 PRESSAVG: 35100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35100 0 0 0 0 0 0 0 0 0 ENERGY: 35100 243.2077 697.9947 298.4503 38.4961 -22826.1433 1546.8604 6.9933 0.0000 4241.7423 -15752.3985 305.6769 -15733.7432 -15734.9665 306.2620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35100 WRITING COORDINATES TO DCD FILE AT STEP 35100 WRITING COORDINATES TO RESTART FILE AT STEP 35100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35150 0 0 0 0 0 0 0 0 0 GPRESSURE: 35150 0 0 0 0 0 0 0 0 0 PRESSAVG: 35150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35150 0 0 0 0 0 0 0 0 0 ENERGY: 35150 234.2276 678.2991 290.2976 35.4818 -23120.3306 1770.9156 3.7778 0.0000 4307.2583 -15800.0729 310.3982 -15782.0135 -15780.4035 308.1555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35150 WRITING COORDINATES TO DCD FILE AT STEP 35150 WRITING COORDINATES TO RESTART FILE AT STEP 35150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35200 0 0 0 0 0 0 0 0 0 GPRESSURE: 35200 0 0 0 0 0 0 0 0 0 PRESSAVG: 35200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35200 0 0 0 0 0 0 0 0 0 ENERGY: 35200 238.9927 677.0821 296.7113 41.1051 -23073.6393 1744.4934 2.6400 0.0000 4230.8921 -15841.7224 304.8950 -15825.4037 -15818.0264 308.1980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35200 WRITING COORDINATES TO DCD FILE AT STEP 35200 WRITING COORDINATES TO RESTART FILE AT STEP 35200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35250 0 0 0 0 0 0 0 0 0 GPRESSURE: 35250 0 0 0 0 0 0 0 0 0 PRESSAVG: 35250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35250 0 0 0 0 0 0 0 0 0 ENERGY: 35250 234.1602 698.4572 297.2534 44.7708 -22990.8639 1703.1627 5.5459 0.0000 4159.7634 -15847.7503 299.7692 -15829.0410 -15832.8378 305.8857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35250 WRITING COORDINATES TO DCD FILE AT STEP 35250 WRITING COORDINATES TO RESTART FILE AT STEP 35250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35300 0 0 0 0 0 0 0 0 0 GPRESSURE: 35300 0 0 0 0 0 0 0 0 0 PRESSAVG: 35300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35300 0 0 0 0 0 0 0 0 0 ENERGY: 35300 242.4807 706.8136 299.4219 49.4014 -23070.4873 1637.0642 2.3790 0.0000 4254.2102 -15878.7162 306.5754 -15862.4242 -15856.0041 306.0611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35300 WRITING COORDINATES TO DCD FILE AT STEP 35300 WRITING COORDINATES TO RESTART FILE AT STEP 35300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35350 0 0 0 0 0 0 0 0 0 GPRESSURE: 35350 0 0 0 0 0 0 0 0 0 PRESSAVG: 35350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35350 0 0 0 0 0 0 0 0 0 ENERGY: 35350 226.8879 705.7574 307.0569 40.7560 -23020.6764 1634.8397 2.8406 0.0000 4283.9145 -15818.6232 308.7160 -15801.1595 -15799.1209 308.2469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35350 WRITING COORDINATES TO DCD FILE AT STEP 35350 WRITING COORDINATES TO RESTART FILE AT STEP 35350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35400 0 0 0 0 0 0 0 0 0 GPRESSURE: 35400 0 0 0 0 0 0 0 0 0 PRESSAVG: 35400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35400 0 0 0 0 0 0 0 0 0 ENERGY: 35400 228.6615 684.6800 291.2388 40.1084 -22987.7983 1679.1091 8.7151 0.0000 4200.7712 -15854.5143 302.7244 -15836.1343 -15836.7930 305.0482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35400 WRITING COORDINATES TO DCD FILE AT STEP 35400 WRITING COORDINATES TO RESTART FILE AT STEP 35400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35450 0 0 0 0 0 0 0 0 0 GPRESSURE: 35450 0 0 0 0 0 0 0 0 0 PRESSAVG: 35450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35450 0 0 0 0 0 0 0 0 0 ENERGY: 35450 234.7633 733.6868 289.1895 41.8511 -23043.4360 1645.5836 8.3233 0.0000 4196.2108 -15893.8277 302.3957 -15873.6277 -15882.1873 303.1918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35450 WRITING COORDINATES TO DCD FILE AT STEP 35450 WRITING COORDINATES TO RESTART FILE AT STEP 35450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35500 0 0 0 0 0 0 0 0 0 GPRESSURE: 35500 0 0 0 0 0 0 0 0 0 PRESSAVG: 35500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35500 0 0 0 0 0 0 0 0 0 TIMING: 35500 CPU: 3416.38, 0.0959194/step Wall: 3499.02, 0.0980811/step, 1.75729 hours remaining, 24904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 35500 243.3107 672.9925 308.0755 34.6895 -22983.2766 1601.0677 3.6447 0.0000 4253.8335 -15865.6625 306.5482 -15848.0968 -15847.4697 303.5207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35500 WRITING COORDINATES TO DCD FILE AT STEP 35500 WRITING COORDINATES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35550 0 0 0 0 0 0 0 0 0 GPRESSURE: 35550 0 0 0 0 0 0 0 0 0 PRESSAVG: 35550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35550 0 0 0 0 0 0 0 0 0 ENERGY: 35550 257.7362 722.2397 299.2165 41.5615 -22929.5727 1546.8217 5.4543 0.0000 4201.8176 -15854.7251 302.7998 -15837.0595 -15835.1290 304.6954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35550 WRITING COORDINATES TO DCD FILE AT STEP 35550 WRITING COORDINATES TO RESTART FILE AT STEP 35550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35600 0 0 0 0 0 0 0 0 0 GPRESSURE: 35600 0 0 0 0 0 0 0 0 0 PRESSAVG: 35600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35600 0 0 0 0 0 0 0 0 0 ENERGY: 35600 242.5758 741.1834 310.8753 42.5210 -23007.1735 1615.4591 4.1899 0.0000 4167.1853 -15883.1837 300.3040 -15865.4831 -15862.3923 302.9005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35600 WRITING COORDINATES TO DCD FILE AT STEP 35600 WRITING COORDINATES TO RESTART FILE AT STEP 35600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35650 0 0 0 0 0 0 0 0 0 GPRESSURE: 35650 0 0 0 0 0 0 0 0 0 PRESSAVG: 35650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35650 0 0 0 0 0 0 0 0 0 ENERGY: 35650 224.3479 734.0196 306.7648 43.4976 -22915.8753 1554.4574 3.3759 0.0000 4284.9662 -15764.4459 308.7918 -15745.9067 -15747.5713 305.6153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35650 WRITING COORDINATES TO DCD FILE AT STEP 35650 WRITING COORDINATES TO RESTART FILE AT STEP 35650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35700 0 0 0 0 0 0 0 0 0 GPRESSURE: 35700 0 0 0 0 0 0 0 0 0 PRESSAVG: 35700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35700 0 0 0 0 0 0 0 0 0 ENERGY: 35700 259.4338 706.4512 301.3045 40.1739 -23015.1926 1627.3022 3.3657 0.0000 4352.4412 -15724.7200 313.6543 -15708.2555 -15697.9990 309.2395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35700 WRITING COORDINATES TO DCD FILE AT STEP 35700 WRITING COORDINATES TO RESTART FILE AT STEP 35700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35750 0 0 0 0 0 0 0 0 0 GPRESSURE: 35750 0 0 0 0 0 0 0 0 0 PRESSAVG: 35750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35750 0 0 0 0 0 0 0 0 0 ENERGY: 35750 251.1499 750.3209 302.1833 42.4859 -22925.3739 1614.3750 4.8613 0.0000 4224.9426 -15735.0550 304.4663 -15715.0162 -15720.9260 307.0156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35750 WRITING COORDINATES TO DCD FILE AT STEP 35750 WRITING COORDINATES TO RESTART FILE AT STEP 35750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35800 0 0 0 0 0 0 0 0 0 GPRESSURE: 35800 0 0 0 0 0 0 0 0 0 PRESSAVG: 35800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35800 0 0 0 0 0 0 0 0 0 ENERGY: 35800 271.9948 753.0456 302.3822 36.5762 -22970.3026 1531.2728 5.5030 0.0000 4281.5732 -15787.9547 308.5473 -15768.7294 -15772.0270 305.0789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35800 WRITING COORDINATES TO DCD FILE AT STEP 35800 WRITING COORDINATES TO RESTART FILE AT STEP 35800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35850 0 0 0 0 0 0 0 0 0 GPRESSURE: 35850 0 0 0 0 0 0 0 0 0 PRESSAVG: 35850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35850 0 0 0 0 0 0 0 0 0 ENERGY: 35850 212.4599 716.0480 312.1174 38.6603 -23009.0959 1615.1842 0.9210 0.0000 4311.9509 -15801.7541 310.7364 -15782.4942 -15784.2489 309.1242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35850 WRITING COORDINATES TO DCD FILE AT STEP 35850 WRITING COORDINATES TO RESTART FILE AT STEP 35850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35900 0 0 0 0 0 0 0 0 0 GPRESSURE: 35900 0 0 0 0 0 0 0 0 0 PRESSAVG: 35900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35900 0 0 0 0 0 0 0 0 0 ENERGY: 35900 217.1428 764.4775 314.0350 38.1883 -23071.3423 1667.4679 4.3249 0.0000 4289.1247 -15776.5811 309.0915 -15760.1318 -15751.4613 308.4965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35900 WRITING COORDINATES TO DCD FILE AT STEP 35900 WRITING COORDINATES TO RESTART FILE AT STEP 35900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35950 0 0 0 0 0 0 0 0 0 GPRESSURE: 35950 0 0 0 0 0 0 0 0 0 PRESSAVG: 35950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35950 0 0 0 0 0 0 0 0 0 ENERGY: 35950 253.8703 743.9238 314.9494 36.8182 -23112.4194 1711.0281 4.7548 0.0000 4220.9990 -15826.0758 304.1821 -15808.5774 -15805.1591 306.6133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35950 WRITING COORDINATES TO DCD FILE AT STEP 35950 WRITING COORDINATES TO RESTART FILE AT STEP 35950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36000 0 0 0 0 0 0 0 0 0 GPRESSURE: 36000 0 0 0 0 0 0 0 0 0 PRESSAVG: 36000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36000 0 0 0 0 0 0 0 0 0 TIMING: 36000 CPU: 3464.57, 0.0963853/step Wall: 3548.22, 0.0983902/step, 1.74916 hours remaining, 24964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 36000 221.0254 732.7117 301.3604 32.8067 -22993.0279 1658.1462 7.3292 0.0000 4279.7225 -15759.9257 308.4139 -15741.2431 -15743.2170 308.5820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36050 0 0 0 0 0 0 0 0 0 GPRESSURE: 36050 0 0 0 0 0 0 0 0 0 PRESSAVG: 36050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36050 0 0 0 0 0 0 0 0 0 ENERGY: 36050 238.9245 747.3344 324.6077 42.7154 -22974.4633 1613.1104 6.1601 0.0000 4283.7546 -15717.8563 308.7045 -15698.7278 -15701.7889 309.5397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36050 WRITING COORDINATES TO DCD FILE AT STEP 36050 WRITING COORDINATES TO RESTART FILE AT STEP 36050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36100 0 0 0 0 0 0 0 0 0 GPRESSURE: 36100 0 0 0 0 0 0 0 0 0 PRESSAVG: 36100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36100 0 0 0 0 0 0 0 0 0 ENERGY: 36100 221.2794 744.6259 316.7278 44.5484 -22977.0131 1649.3942 4.3268 0.0000 4316.1546 -15679.9559 311.0394 -15660.8195 -15663.2255 308.2247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36100 WRITING COORDINATES TO DCD FILE AT STEP 36100 WRITING COORDINATES TO RESTART FILE AT STEP 36100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36150 0 0 0 0 0 0 0 0 0 GPRESSURE: 36150 0 0 0 0 0 0 0 0 0 PRESSAVG: 36150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36150 0 0 0 0 0 0 0 0 0 ENERGY: 36150 214.3101 726.8615 317.8285 42.8589 -22977.7702 1635.7033 6.5460 0.0000 4328.2356 -15705.4263 311.9100 -15685.9518 -15689.5471 309.4889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36150 WRITING 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4314.9121 -15690.5320 310.9498 -15672.2115 -15673.4188 310.4591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36250 WRITING COORDINATES TO DCD FILE AT STEP 36250 WRITING COORDINATES TO RESTART FILE AT STEP 36250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36300 0 0 0 0 0 0 0 0 0 GPRESSURE: 36300 0 0 0 0 0 0 0 0 0 PRESSAVG: 36300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36300 0 0 0 0 0 0 0 0 0 ENERGY: 36300 228.5988 736.3872 322.9176 35.5941 -22974.4206 1643.4566 3.8826 0.0000 4311.7425 -15691.8412 310.7214 -15674.2030 -15671.5523 309.7756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36300 WRITING COORDINATES TO DCD FILE AT STEP 36300 WRITING COORDINATES TO RESTART FILE AT STEP 36300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36350 0 0 0 0 0 0 0 0 0 GPRESSURE: 36350 0 0 0 0 0 0 0 0 0 PRESSAVG: 36350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36350 0 0 0 0 0 0 0 0 0 ENERGY: 36350 247.4732 703.3417 316.9275 43.0150 -23025.2941 1724.8852 5.2342 0.0000 4338.9405 -15645.4768 312.6814 -15628.2691 -15624.8597 311.4835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36350 WRITING COORDINATES TO DCD FILE AT STEP 36350 WRITING COORDINATES TO RESTART FILE AT STEP 36350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36400 0 0 0 0 0 0 0 0 0 GPRESSURE: 36400 0 0 0 0 0 0 0 0 0 PRESSAVG: 36400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36400 0 0 0 0 0 0 0 0 0 ENERGY: 36400 252.0369 721.9217 305.2893 39.3630 -22945.0719 1626.9236 7.7504 0.0000 4258.8026 -15732.9845 306.9063 -15716.1919 -15710.2529 311.3047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36400 WRITING COORDINATES TO DCD FILE AT STEP 36400 WRITING COORDINATES TO RESTART FILE AT STEP 36400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36450 0 0 0 0 0 0 0 0 0 GPRESSURE: 36450 0 0 0 0 0 0 0 0 0 PRESSAVG: 36450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36450 0 0 0 0 0 0 0 0 0 ENERGY: 36450 203.1554 722.1256 304.4195 41.2907 -22883.6090 1615.0228 2.9390 0.0000 4270.1855 -15724.4704 307.7266 -15707.2000 -15705.8769 305.9093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36450 WRITING COORDINATES TO DCD FILE AT STEP 36450 WRITING COORDINATES TO RESTART FILE AT STEP 36450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36500 0 0 0 0 0 0 0 0 0 GPRESSURE: 36500 0 0 0 0 0 0 0 0 0 PRESSAVG: 36500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36500 0 0 0 0 0 0 0 0 0 TIMING: 36500 CPU: 3513.09, 0.0970333/step Wall: 3598.18, 0.0999227/step, 1.76252 hours remaining, 24964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 36500 237.2145 733.1431 317.7809 39.3713 -22876.6309 1524.8579 2.8657 0.0000 4302.3861 -15719.0113 310.0471 -15701.6979 -15697.9592 308.7943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 WRITING COORDINATES TO DCD FILE AT STEP 36500 WRITING COORDINATES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36550 0 0 0 0 0 0 0 0 0 GPRESSURE: 36550 0 0 0 0 0 0 0 0 0 PRESSAVG: 36550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36550 0 0 0 0 0 0 0 0 0 ENERGY: 36550 233.8810 717.3062 297.1878 46.8568 -22873.0654 1557.9507 4.7023 0.0000 4259.5941 -15755.5863 306.9634 -15736.9594 -15738.0955 308.3841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36550 WRITING COORDINATES TO DCD FILE AT STEP 36550 WRITING COORDINATES TO RESTART FILE AT STEP 36550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36600 0 0 0 0 0 0 0 0 0 GPRESSURE: 36600 0 0 0 0 0 0 0 0 0 PRESSAVG: 36600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36600 0 0 0 0 0 0 0 0 0 ENERGY: 36600 238.4047 710.9027 301.4619 37.5034 -22981.3826 1609.8179 2.2630 0.0000 4286.1678 -15794.8612 308.8784 -15774.8828 -15780.2554 309.6545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36600 WRITING COORDINATES TO DCD FILE AT STEP 36600 WRITING COORDINATES TO RESTART FILE AT STEP 36600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36650 0 0 0 0 0 0 0 0 0 GPRESSURE: 36650 0 0 0 0 0 0 0 0 0 PRESSAVG: 36650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36650 0 0 0 0 0 0 0 0 0 ENERGY: 36650 226.3645 739.2194 292.3186 44.7067 -22905.7522 1585.0677 4.3993 0.0000 4208.5116 -15805.1643 303.2822 -15786.2139 -15787.5894 307.7960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36650 WRITING COORDINATES TO DCD FILE AT STEP 36650 WRITING COORDINATES TO RESTART FILE AT STEP 36650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36700 0 0 0 0 0 0 0 0 0 GPRESSURE: 36700 0 0 0 0 0 0 0 0 0 PRESSAVG: 36700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36700 0 0 0 0 0 0 0 0 0 ENERGY: 36700 231.8692 726.2855 306.1899 43.7208 -23017.2646 1640.7667 7.7402 0.0000 4253.1500 -15807.5423 306.4990 -15788.8812 -15788.8333 308.1475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36700 WRITING COORDINATES TO DCD FILE AT STEP 36700 WRITING COORDINATES TO RESTART FILE AT STEP 36700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36750 0 0 0 0 0 0 0 0 0 GPRESSURE: 36750 0 0 0 0 0 0 0 0 0 PRESSAVG: 36750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36750 0 0 0 0 0 0 0 0 0 ENERGY: 36750 242.9246 681.7476 314.0070 42.2879 -22972.7345 1577.8179 1.8881 0.0000 4327.3573 -15784.7041 311.8467 -15766.0648 -15768.9154 307.4133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36750 WRITING COORDINATES TO DCD FILE AT STEP 36750 WRITING COORDINATES TO RESTART FILE AT STEP 36750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36800 0 0 0 0 0 0 0 0 0 GPRESSURE: 36800 0 0 0 0 0 0 0 0 0 PRESSAVG: 36800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36800 0 0 0 0 0 0 0 0 0 ENERGY: 36800 225.6902 719.3446 306.3572 49.5410 -23118.0613 1703.7743 2.2070 0.0000 4390.6194 -15720.5276 316.4056 -15700.7115 -15707.5104 311.8557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36800 WRITING COORDINATES TO DCD FILE AT STEP 36800 WRITING COORDINATES TO RESTART FILE AT STEP 36800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36850 0 0 0 0 0 0 0 0 0 GPRESSURE: 36850 0 0 0 0 0 0 0 0 0 PRESSAVG: 36850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36850 0 0 0 0 0 0 0 0 0 ENERGY: 36850 226.6574 730.6716 312.7372 42.9681 -23076.7026 1755.0212 4.1775 0.0000 4230.4349 -15774.0345 304.8621 -15757.1531 -15751.4489 311.1297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36850 WRITING COORDINATES TO DCD FILE AT STEP 36850 WRITING COORDINATES TO RESTART FILE AT STEP 36850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36900 0 0 0 0 0 0 0 0 0 GPRESSURE: 36900 0 0 0 0 0 0 0 0 0 PRESSAVG: 36900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36900 0 0 0 0 0 0 0 0 0 ENERGY: 36900 228.2450 714.6365 307.5088 46.8555 -23059.7038 1687.3971 4.6321 0.0000 4360.5927 -15709.8362 314.2417 -15691.5720 -15691.9059 311.5284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36900 WRITING COORDINATES TO DCD FILE AT STEP 36900 WRITING COORDINATES TO RESTART FILE AT STEP 36900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36950 0 0 0 0 0 0 0 0 0 GPRESSURE: 36950 0 0 0 0 0 0 0 0 0 PRESSAVG: 36950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36950 0 0 0 0 0 0 0 0 0 ENERGY: 36950 239.3009 701.5087 305.7463 40.4414 -23050.3118 1702.6126 2.0459 0.0000 4313.9924 -15744.6636 310.8835 -15726.4873 -15726.4437 312.2622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36950 WRITING COORDINATES TO DCD FILE AT STEP 36950 WRITING COORDINATES TO RESTART FILE AT STEP 36950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37000 0 0 0 0 0 0 0 0 0 GPRESSURE: 37000 0 0 0 0 0 0 0 0 0 PRESSAVG: 37000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37000 0 0 0 0 0 0 0 0 0 TIMING: 37000 CPU: 3561.61, 0.0970412/step Wall: 3647.94, 0.0995281/step, 1.74174 hours remaining, 24964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 37000 210.2752 692.2404 321.8159 40.1231 -22976.8462 1608.4221 2.0841 0.0000 4291.2407 -15810.6446 309.2440 -15794.1482 -15787.1154 311.7956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37050 0 0 0 0 0 0 0 0 0 GPRESSURE: 37050 0 0 0 0 0 0 0 0 0 PRESSAVG: 37050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37050 0 0 0 0 0 0 0 0 0 ENERGY: 37050 235.0649 723.7685 298.0713 46.6239 -22975.1148 1600.0667 5.2430 0.0000 4256.7572 -15809.5193 306.7589 -15788.6299 -15798.7734 310.5437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37050 WRITING COORDINATES TO DCD FILE AT STEP 37050 WRITING COORDINATES TO RESTART FILE AT STEP 37050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37100 0 0 0 0 0 0 0 0 0 GPRESSURE: 37100 0 0 0 0 0 0 0 0 0 PRESSAVG: 37100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37100 0 0 0 0 0 0 0 0 0 ENERGY: 37100 247.7248 687.9171 309.9815 42.3328 -23001.1610 1547.7006 1.3158 0.0000 4272.1134 -15892.0750 307.8656 -15873.7024 -15874.7909 306.8479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37100 WRITING COORDINATES TO DCD FILE AT STEP 37100 WRITING COORDINATES TO RESTART FILE AT STEP 37100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37150 0 0 0 0 0 0 0 0 0 GPRESSURE: 37150 0 0 0 0 0 0 0 0 0 PRESSAVG: 37150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37150 0 0 0 0 0 0 0 0 0 ENERGY: 37150 219.7540 759.4978 308.2185 37.9944 -23211.5311 1756.1151 4.6257 0.0000 4229.3789 -15895.9467 304.7860 -15876.9466 -15880.6342 305.2400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37150 WRITING COORDINATES TO DCD FILE AT STEP 37150 WRITING COORDINATES TO RESTART FILE AT STEP 37150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37200 0 0 0 0 0 0 0 0 0 GPRESSURE: 37200 0 0 0 0 0 0 0 0 0 PRESSAVG: 37200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37200 0 0 0 0 0 0 0 0 0 ENERGY: 37200 264.8757 730.4633 314.5605 41.2821 -23123.6658 1626.2094 5.8330 0.0000 4206.6052 -15933.8366 303.1448 -15913.9890 -15918.8769 305.8343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37200 WRITING COORDINATES TO DCD FILE AT STEP 37200 WRITING COORDINATES TO RESTART FILE AT STEP 37200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37250 0 0 0 0 0 0 0 0 0 GPRESSURE: 37250 0 0 0 0 0 0 0 0 0 PRESSAVG: 37250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37250 0 0 0 0 0 0 0 0 0 ENERGY: 37250 229.8228 717.9120 307.1625 43.1367 -23011.4862 1630.3352 8.7103 0.0000 4205.2394 -15869.1673 303.0464 -15849.5520 -15854.4575 305.4408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37250 WRITING COORDINATES TO DCD FILE AT STEP 37250 WRITING COORDINATES TO RESTART FILE AT STEP 37250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37300 0 0 0 0 0 0 0 0 0 GPRESSURE: 37300 0 0 0 0 0 0 0 0 0 PRESSAVG: 37300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37300 0 0 0 0 0 0 0 0 0 ENERGY: 37300 238.0094 738.5928 305.6053 44.5885 -23168.1736 1643.9625 1.3549 0.0000 4278.0216 -15918.0386 308.2913 -15898.6414 -15901.6078 307.6963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37300 WRITING COORDINATES TO DCD FILE AT STEP 37300 WRITING COORDINATES TO RESTART FILE AT STEP 37300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37350 0 0 0 0 0 0 0 0 0 GPRESSURE: 37350 0 0 0 0 0 0 0 0 0 PRESSAVG: 37350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37350 0 0 0 0 0 0 0 0 0 ENERGY: 37350 234.8063 716.4995 301.9736 43.2857 -23077.4588 1682.5331 10.6450 0.0000 4297.9702 -15789.7455 309.7289 -15769.5240 -15776.3252 309.4121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37350 WRITING COORDINATES TO DCD FILE AT STEP 37350 WRITING COORDINATES TO RESTART FILE AT STEP 37350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37400 0 0 0 0 0 0 0 0 0 GPRESSURE: 37400 0 0 0 0 0 0 0 0 0 PRESSAVG: 37400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37400 0 0 0 0 0 0 0 0 0 ENERGY: 37400 239.7097 722.5635 318.8831 48.2659 -23059.3510 1604.1795 7.9767 0.0000 4344.7741 -15772.9985 313.1018 -15754.1246 -15754.6631 310.2837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37400 WRITING COORDINATES TO DCD FILE AT STEP 37400 WRITING COORDINATES TO RESTART FILE AT STEP 37400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37450 0 0 0 0 0 0 0 0 0 GPRESSURE: 37450 0 0 0 0 0 0 0 0 0 PRESSAVG: 37450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37450 0 0 0 0 0 0 0 0 0 ENERGY: 37450 246.7727 738.4315 301.3895 50.2135 -23047.7951 1583.5244 7.3633 0.0000 4245.1518 -15874.9483 305.9226 -15854.7917 -15858.2168 309.7813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37450 WRITING COORDINATES TO DCD FILE AT STEP 37450 WRITING COORDINATES TO RESTART FILE AT STEP 37450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37500 0 0 0 0 0 0 0 0 0 GPRESSURE: 37500 0 0 0 0 0 0 0 0 0 PRESSAVG: 37500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37500 0 0 0 0 0 0 0 0 0 TIMING: 37500 CPU: 3610, 0.0967733/step Wall: 3697.49, 0.0990909/step, 1.72033 hours remaining, 24964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 37500 216.9114 708.9562 311.9570 44.3771 -23173.5830 1624.1452 6.5902 0.0000 4390.3518 -15870.2939 316.3863 -15851.7667 -15851.9001 307.7010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37500 WRITING COORDINATES TO DCD FILE AT STEP 37500 WRITING COORDINATES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37550 0 0 0 0 0 0 0 0 0 GPRESSURE: 37550 0 0 0 0 0 0 0 0 0 PRESSAVG: 37550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37550 0 0 0 0 0 0 0 0 0 ENERGY: 37550 246.9573 765.1593 308.1984 38.5682 -23189.5101 1683.6359 4.6425 0.0000 4265.1589 -15877.1897 307.3644 -15858.3174 -15859.5275 308.0675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37550 WRITING COORDINATES TO DCD FILE AT STEP 37550 WRITING COORDINATES TO RESTART FILE AT STEP 37550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37600 0 0 0 0 0 0 0 0 0 GPRESSURE: 37600 0 0 0 0 0 0 0 0 0 PRESSAVG: 37600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37600 0 0 0 0 0 0 0 0 0 ENERGY: 37600 235.2620 716.4782 317.6957 44.0097 -23148.5349 1647.5312 2.1979 0.0000 4295.9089 -15889.4512 309.5804 -15871.2017 -15871.7091 307.7602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37600 WRITING COORDINATES TO DCD FILE AT STEP 37600 WRITING COORDINATES TO RESTART FILE AT STEP 37600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37650 0 0 0 0 0 0 0 0 0 GPRESSURE: 37650 0 0 0 0 0 0 0 0 0 PRESSAVG: 37650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37650 0 0 0 0 0 0 0 0 0 ENERGY: 37650 235.7038 722.7390 312.7276 43.2837 -22979.0568 1598.6750 4.6929 0.0000 4229.4584 -15831.7764 304.7917 -15812.6201 -15815.5737 307.2642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37650 WRITING COORDINATES TO DCD FILE AT STEP 37650 WRITING COORDINATES TO RESTART FILE AT STEP 37650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37700 0 0 0 0 0 0 0 0 0 GPRESSURE: 37700 0 0 0 0 0 0 0 0 0 PRESSAVG: 37700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37700 0 0 0 0 0 0 0 0 0 ENERGY: 37700 217.5802 737.0185 315.2408 40.2037 -23016.2473 1691.2370 4.8294 0.0000 4221.4097 -15788.7281 304.2117 -15769.7881 -15773.6570 307.7659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37700 WRITING COORDINATES TO DCD FILE AT STEP 37700 WRITING COORDINATES TO RESTART FILE AT STEP 37700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37750 0 0 0 0 0 0 0 0 0 GPRESSURE: 37750 0 0 0 0 0 0 0 0 0 PRESSAVG: 37750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37750 0 0 0 0 0 0 0 0 0 ENERGY: 37750 225.3790 735.3477 308.1670 42.6770 -23058.8932 1657.0025 4.8877 0.0000 4314.0883 -15771.3440 310.8904 -15753.4087 -15753.4543 309.3546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37750 WRITING COORDINATES TO DCD FILE AT STEP 37750 WRITING COORDINATES TO RESTART FILE AT STEP 37750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37800 0 0 0 0 0 0 0 0 0 GPRESSURE: 37800 0 0 0 0 0 0 0 0 0 PRESSAVG: 37800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37800 0 0 0 0 0 0 0 0 0 ENERGY: 37800 254.1451 722.2399 302.5322 39.9576 -22920.0613 1533.5610 5.4854 0.0000 4300.5621 -15761.5780 309.9157 -15744.7347 -15740.9865 307.7356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37800 WRITING COORDINATES TO DCD FILE AT STEP 37800 WRITING COORDINATES TO RESTART FILE AT STEP 37800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37850 0 0 0 0 0 0 0 0 0 GPRESSURE: 37850 0 0 0 0 0 0 0 0 0 PRESSAVG: 37850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37850 0 0 0 0 0 0 0 0 0 ENERGY: 37850 237.0660 747.3421 306.8918 56.6295 -22900.2639 1551.1206 6.6609 0.0000 4242.1228 -15752.4302 305.7043 -15730.1525 -15745.6610 309.4063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37850 WRITING COORDINATES TO DCD FILE AT STEP 37850 WRITING COORDINATES TO RESTART FILE AT STEP 37850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37900 0 0 0 0 0 0 0 0 0 GPRESSURE: 37900 0 0 0 0 0 0 0 0 0 PRESSAVG: 37900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37900 0 0 0 0 0 0 0 0 0 ENERGY: 37900 224.9899 670.0287 312.8262 42.7940 -23053.1461 1715.1331 3.2411 0.0000 4232.3892 -15851.7439 305.0029 -15833.9873 -15831.9051 308.5562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37900 WRITING COORDINATES TO DCD FILE AT STEP 37900 WRITING COORDINATES TO RESTART FILE AT STEP 37900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37950 0 0 0 0 0 0 0 0 0 GPRESSURE: 37950 0 0 0 0 0 0 0 0 0 PRESSAVG: 37950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37950 0 0 0 0 0 0 0 0 0 ENERGY: 37950 228.0147 690.5714 314.1041 49.8712 -23136.0635 1721.4634 5.3287 0.0000 4368.5536 -15758.1564 314.8154 -15739.9459 -15742.4680 310.5406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37950 WRITING COORDINATES TO DCD FILE AT STEP 37950 WRITING COORDINATES TO RESTART FILE AT STEP 37950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38000 0 0 0 0 0 0 0 0 0 GPRESSURE: 38000 0 0 0 0 0 0 0 0 0 PRESSAVG: 38000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38000 0 0 0 0 0 0 0 0 0 TIMING: 38000 CPU: 3658.26, 0.0965313/step Wall: 3746.98, 0.0989897/step, 1.70482 hours remaining, 24964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 38000 222.8808 702.2838 303.3381 35.8406 -22950.3707 1624.0267 4.3948 0.0000 4309.3504 -15748.2555 310.5490 -15730.6383 -15729.6928 311.0985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE AT STEP 38000 WRITING COORDINATES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38050 0 0 0 0 0 0 0 0 0 GPRESSURE: 38050 0 0 0 0 0 0 0 0 0 PRESSAVG: 38050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38050 0 0 0 0 0 0 0 0 0 ENERGY: 38050 231.3671 697.4139 315.5250 42.6370 -22840.3568 1530.0708 5.4165 0.0000 4309.8165 -15708.1100 310.5826 -15690.0310 -15689.8886 312.2978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38050 WRITING COORDINATES TO DCD FILE AT STEP 38050 WRITING COORDINATES TO RESTART FILE AT STEP 38050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38100 0 0 0 0 0 0 0 0 0 GPRESSURE: 38100 0 0 0 0 0 0 0 0 0 PRESSAVG: 38100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38100 0 0 0 0 0 0 0 0 0 ENERGY: 38100 243.8453 726.7029 296.0491 42.2062 -22872.4354 1507.1363 3.6450 0.0000 4350.1199 -15702.7306 313.4870 -15687.1588 -15677.6483 309.1502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38100 WRITING COORDINATES TO DCD FILE AT STEP 38100 WRITING COORDINATES TO RESTART FILE AT STEP 38100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38150 0 0 0 0 0 0 0 0 0 GPRESSURE: 38150 0 0 0 0 0 0 0 0 0 PRESSAVG: 38150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38150 0 0 0 0 0 0 0 0 0 ENERGY: 38150 244.0897 699.4336 306.6077 38.9222 -23024.1083 1667.6217 3.0855 0.0000 4258.5403 -15805.8076 306.8874 -15788.2768 -15783.8421 310.3257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38150 WRITING COORDINATES TO DCD FILE AT STEP 38150 WRITING COORDINATES TO RESTART FILE AT STEP 38150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38200 0 0 0 0 0 0 0 0 0 GPRESSURE: 38200 0 0 0 0 0 0 0 0 0 PRESSAVG: 38200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38200 0 0 0 0 0 0 0 0 0 ENERGY: 38200 234.2725 748.7080 303.4596 43.3068 -22983.0578 1550.3106 3.6798 0.0000 4323.8752 -15775.4453 311.5957 -15756.2822 -15759.0993 310.5172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38200 WRITING COORDINATES TO DCD FILE AT STEP 38200 WRITING COORDINATES TO RESTART FILE AT STEP 38200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38250 0 0 0 0 0 0 0 0 0 GPRESSURE: 38250 0 0 0 0 0 0 0 0 0 PRESSAVG: 38250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38250 0 0 0 0 0 0 0 0 0 ENERGY: 38250 243.5684 742.3592 300.6720 40.1821 -22925.1208 1542.3622 1.4462 0.0000 4319.2920 -15735.2387 311.2654 -15716.4720 -15717.4634 310.5745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38250 WRITING COORDINATES TO DCD FILE AT STEP 38250 WRITING COORDINATES TO RESTART FILE AT STEP 38250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38300 0 0 0 0 0 0 0 0 0 GPRESSURE: 38300 0 0 0 0 0 0 0 0 0 PRESSAVG: 38300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38300 0 0 0 0 0 0 0 0 0 ENERGY: 38300 225.2863 729.1247 300.8096 39.0073 -22903.0273 1528.4220 4.4894 0.0000 4339.2983 -15736.5897 312.7072 -15717.9472 -15717.9731 309.2085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38300 WRITING COORDINATES TO DCD FILE AT STEP 38300 WRITING COORDINATES TO RESTART FILE AT STEP 38300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38350 0 0 0 0 0 0 0 0 0 GPRESSURE: 38350 0 0 0 0 0 0 0 0 0 PRESSAVG: 38350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38350 0 0 0 0 0 0 0 0 0 ENERGY: 38350 225.5830 748.6560 315.8928 43.5490 -22938.6242 1539.2941 4.1059 0.0000 4328.3764 -15733.1670 311.9201 -15713.4372 -15718.2600 310.8283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38350 WRITING COORDINATES TO DCD FILE AT STEP 38350 WRITING COORDINATES TO RESTART FILE AT STEP 38350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38400 0 0 0 0 0 0 0 0 0 GPRESSURE: 38400 0 0 0 0 0 0 0 0 0 PRESSAVG: 38400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38400 0 0 0 0 0 0 0 0 0 ENERGY: 38400 236.2951 695.3031 301.5532 37.4013 -22965.5907 1591.6991 2.1473 0.0000 4257.1765 -15844.0150 306.7892 -15826.6076 -15822.0093 309.7039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38400 WRITING COORDINATES TO DCD FILE AT STEP 38400 WRITING COORDINATES TO RESTART FILE AT STEP 38400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38450 0 0 0 0 0 0 0 0 0 GPRESSURE: 38450 0 0 0 0 0 0 0 0 0 PRESSAVG: 38450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38450 0 0 0 0 0 0 0 0 0 ENERGY: 38450 236.2969 717.5361 288.2458 43.8981 -22966.8985 1564.3768 0.9520 0.0000 4272.0555 -15843.5372 307.8614 -15826.3350 -15822.3244 306.6558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38450 WRITING COORDINATES TO DCD FILE AT STEP 38450 WRITING COORDINATES TO RESTART FILE AT STEP 38450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38500 0 0 0 0 0 0 0 0 0 GPRESSURE: 38500 0 0 0 0 0 0 0 0 0 PRESSAVG: 38500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38500 0 0 0 0 0 0 0 0 0 TIMING: 38500 CPU: 3706.75, 0.0969753/step Wall: 3796.88, 0.0998028/step, 1.70496 hours remaining, 24964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 38500 249.2318 707.5836 303.6814 40.7102 -22957.3924 1605.5963 2.3067 0.0000 4212.4123 -15835.8699 303.5633 -15815.8282 -15822.0458 307.1110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 WRITING COORDINATES TO DCD FILE AT STEP 38500 WRITING COORDINATES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38550 0 0 0 0 0 0 0 0 0 GPRESSURE: 38550 0 0 0 0 0 0 0 0 0 PRESSAVG: 38550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38550 0 0 0 0 0 0 0 0 0 ENERGY: 38550 261.6341 701.0955 305.7674 42.3135 -23012.2209 1643.4609 5.1675 0.0000 4224.8363 -15827.9457 304.4586 -15807.4892 -15816.5095 306.7294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38550 WRITING COORDINATES TO DCD FILE AT STEP 38550 WRITING COORDINATES TO RESTART FILE AT STEP 38550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38600 0 0 0 0 0 0 0 0 0 GPRESSURE: 38600 0 0 0 0 0 0 0 0 0 PRESSAVG: 38600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38600 0 0 0 0 0 0 0 0 0 ENERGY: 38600 252.1084 737.1160 307.6913 42.0745 -23065.4339 1682.5408 3.3695 0.0000 4250.1576 -15790.3758 306.2833 -15768.2215 -15783.7457 307.5213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38600 WRITING COORDINATES TO DCD FILE AT STEP 38600 WRITING COORDINATES TO RESTART FILE AT STEP 38600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38650 0 0 0 0 0 0 0 0 0 GPRESSURE: 38650 0 0 0 0 0 0 0 0 0 PRESSAVG: 38650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38650 0 0 0 0 0 0 0 0 0 ENERGY: 38650 230.8036 708.3973 300.9121 46.3839 -23056.0285 1673.1628 7.6417 0.0000 4292.9130 -15795.8141 309.3645 -15775.1743 -15783.6647 309.9216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38650 WRITING COORDINATES TO DCD FILE AT STEP 38650 WRITING COORDINATES TO RESTART FILE AT STEP 38650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38700 0 0 0 0 0 0 0 0 0 GPRESSURE: 38700 0 0 0 0 0 0 0 0 0 PRESSAVG: 38700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38700 0 0 0 0 0 0 0 0 0 ENERGY: 38700 225.6724 709.9086 295.0710 48.2795 -22990.5634 1589.0006 2.3386 0.0000 4349.9988 -15770.2938 313.4783 -15752.2555 -15751.6772 308.9563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38700 WRITING COORDINATES TO DCD FILE AT STEP 38700 WRITING COORDINATES TO RESTART FILE AT STEP 38700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38750 0 0 0 0 0 0 0 0 0 GPRESSURE: 38750 0 0 0 0 0 0 0 0 0 PRESSAVG: 38750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38750 0 0 0 0 0 0 0 0 0 ENERGY: 38750 239.4472 699.6171 283.0106 39.8239 -22858.5109 1520.8340 4.9400 0.0000 4309.8222 -15761.0159 310.5830 -15743.2653 -15742.8027 308.1123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38750 WRITING COORDINATES TO DCD FILE AT STEP 38750 WRITING COORDINATES TO RESTART FILE AT STEP 38750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38800 0 0 0 0 0 0 0 0 0 GPRESSURE: 38800 0 0 0 0 0 0 0 0 0 PRESSAVG: 38800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38800 0 0 0 0 0 0 0 0 0 ENERGY: 38800 238.4749 721.7295 313.0755 37.1517 -23115.6006 1662.7247 1.7404 0.0000 4315.6930 -15825.0109 311.0061 -15805.6781 -15808.8934 308.5067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38800 WRITING COORDINATES TO DCD FILE AT STEP 38800 WRITING COORDINATES TO RESTART FILE AT STEP 38800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38850 0 0 0 0 0 0 0 0 0 GPRESSURE: 38850 0 0 0 0 0 0 0 0 0 PRESSAVG: 38850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38850 0 0 0 0 0 0 0 0 0 ENERGY: 38850 250.7747 728.1865 322.8081 39.2531 -23154.9967 1732.0133 2.6710 0.0000 4282.2799 -15797.0102 308.5982 -15777.8088 -15780.8782 308.2380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38850 WRITING COORDINATES TO DCD FILE AT STEP 38850 WRITING COORDINATES TO RESTART FILE AT STEP 38850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38900 0 0 0 0 0 0 0 0 0 GPRESSURE: 38900 0 0 0 0 0 0 0 0 0 PRESSAVG: 38900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38900 0 0 0 0 0 0 0 0 0 ENERGY: 38900 224.1656 719.0994 307.9695 44.4042 -23080.2474 1693.1788 2.9830 0.0000 4272.6628 -15815.7842 307.9052 -15796.6842 -15799.8026 311.0694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38900 WRITING COORDINATES TO DCD FILE AT STEP 38900 WRITING COORDINATES TO RESTART FILE AT STEP 38900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38950 0 0 0 0 0 0 0 0 0 GPRESSURE: 38950 0 0 0 0 0 0 0 0 0 PRESSAVG: 38950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38950 0 0 0 0 0 0 0 0 0 ENERGY: 38950 214.4947 751.0222 313.6397 45.9590 -23062.5109 1632.2967 3.6123 0.0000 4269.2262 -15832.2601 307.6575 -15812.3406 -15819.5070 309.1970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38950 WRITING COORDINATES TO DCD FILE AT STEP 38950 WRITING COORDINATES TO RESTART FILE AT STEP 38950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39000 0 0 0 0 0 0 0 0 0 GPRESSURE: 39000 0 0 0 0 0 0 0 0 0 PRESSAVG: 39000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39000 0 0 0 0 0 0 0 0 0 TIMING: 39000 CPU: 3755.3, 0.0970932/step Wall: 3846.51, 0.0992443/step, 1.68164 hours remaining, 24964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 39000 227.0635 693.3828 320.7433 37.5527 -22963.5279 1585.9985 1.5998 0.0000 4238.4006 -15858.7868 305.4361 -15839.6844 -15844.0298 307.1434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE AT STEP 39000 WRITING COORDINATES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39050 0 0 0 0 0 0 0 0 0 GPRESSURE: 39050 0 0 0 0 0 0 0 0 0 PRESSAVG: 39050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39050 0 0 0 0 0 0 0 0 0 ENERGY: 39050 242.5285 674.1259 308.0530 42.6616 -22867.5654 1522.6319 3.1437 0.0000 4303.5813 -15770.8394 310.1333 -15752.5067 -15753.9758 307.7582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39050 WRITING COORDINATES TO DCD FILE AT STEP 39050 WRITING COORDINATES TO RESTART FILE AT STEP 39050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39100 0 0 0 0 0 0 0 0 0 GPRESSURE: 39100 0 0 0 0 0 0 0 0 0 PRESSAVG: 39100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39100 0 0 0 0 0 0 0 0 0 ENERGY: 39100 260.0240 704.0600 296.5601 34.1269 -22868.0723 1599.3439 2.9287 0.0000 4294.8237 -15676.2051 309.5022 -15659.5877 -15655.2039 309.7942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39100 WRITING COORDINATES TO DCD FILE AT STEP 39100 WRITING COORDINATES TO RESTART FILE AT STEP 39100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39150 0 0 0 0 0 0 0 0 0 GPRESSURE: 39150 0 0 0 0 0 0 0 0 0 PRESSAVG: 39150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39150 0 0 0 0 0 0 0 0 0 ENERGY: 39150 228.5636 712.9278 304.2524 36.9498 -22821.0506 1555.6817 4.5064 0.0000 4390.6253 -15587.5437 316.4060 -15570.8825 -15565.7643 312.4855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39150 WRITING 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GPRESSAVG: 39350 0 0 0 0 0 0 0 0 0 ENERGY: 39350 240.6944 725.7393 305.6389 41.3053 -22801.5130 1484.5372 1.8397 0.0000 4337.8936 -15663.8646 312.6060 -15645.6716 -15647.0235 310.0244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39350 WRITING COORDINATES TO DCD FILE AT STEP 39350 WRITING COORDINATES TO RESTART FILE AT STEP 39350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39400 0 0 0 0 0 0 0 0 0 GPRESSURE: 39400 0 0 0 0 0 0 0 0 0 PRESSAVG: 39400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39400 0 0 0 0 0 0 0 0 0 ENERGY: 39400 212.1273 705.6434 284.0990 40.0085 -22929.5627 1602.2596 3.0072 0.0000 4412.1237 -15670.2940 317.9553 -15652.8445 -15650.7603 309.0150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39400 WRITING COORDINATES TO DCD FILE AT STEP 39400 WRITING COORDINATES TO RESTART FILE AT STEP 39400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39450 0 0 0 0 0 0 0 0 0 GPRESSURE: 39450 0 0 0 0 0 0 0 0 0 PRESSAVG: 39450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39450 0 0 0 0 0 0 0 0 0 ENERGY: 39450 243.0061 716.1039 301.1391 35.0664 -22995.8376 1632.1882 2.0098 0.0000 4267.9574 -15798.3667 307.5661 -15779.8617 -15780.7577 307.7751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39450 WRITING COORDINATES TO DCD FILE AT STEP 39450 WRITING COORDINATES TO RESTART FILE AT STEP 39450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39500 0 0 0 0 0 0 0 0 0 GPRESSURE: 39500 0 0 0 0 0 0 0 0 0 PRESSAVG: 39500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39500 0 0 0 0 0 0 0 0 0 TIMING: 39500 CPU: 3803.75, 0.0969113/step Wall: 3896.16, 0.0993134/step, 1.66902 hours remaining, 24964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 39500 218.2024 676.7097 313.6105 43.6692 -23032.7221 1705.0310 4.7507 0.0000 4293.1461 -15777.6026 309.3813 -15757.8618 -15764.7757 310.5111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39500 WRITING COORDINATES TO DCD FILE AT STEP 39500 WRITING COORDINATES TO RESTART FILE AT STEP 39500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39550 0 0 0 0 0 0 0 0 0 GPRESSURE: 39550 0 0 0 0 0 0 0 0 0 PRESSAVG: 39550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39550 0 0 0 0 0 0 0 0 0 ENERGY: 39550 226.8427 669.4335 313.0138 47.7230 -22982.2702 1620.0064 2.2895 0.0000 4262.9597 -15840.0016 307.2059 -15823.4851 -15816.5660 307.1664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39550 WRITING COORDINATES TO DCD FILE AT STEP 39550 WRITING COORDINATES TO RESTART FILE AT STEP 39550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39600 0 0 0 0 0 0 0 0 0 GPRESSURE: 39600 0 0 0 0 0 0 0 0 0 PRESSAVG: 39600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39600 0 0 0 0 0 0 0 0 0 ENERGY: 39600 243.7396 709.3757 305.5317 38.7370 -23076.9922 1615.0821 2.9908 0.0000 4276.5776 -15884.9575 308.1873 -15866.1974 -15868.5214 305.6410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39600 WRITING COORDINATES TO DCD FILE AT STEP 39600 WRITING COORDINATES TO RESTART FILE AT STEP 39600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39650 0 0 0 0 0 0 0 0 0 GPRESSURE: 39650 0 0 0 0 0 0 0 0 0 PRESSAVG: 39650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39650 0 0 0 0 0 0 0 0 0 ENERGY: 39650 233.5548 694.7042 300.6693 41.5341 -23126.8767 1668.0818 5.9302 0.0000 4234.1139 -15948.2885 305.1272 -15930.8317 -15927.1954 307.3510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39650 WRITING COORDINATES TO DCD FILE AT STEP 39650 WRITING COORDINATES TO RESTART FILE AT STEP 39650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39700 0 0 0 0 0 0 0 0 0 GPRESSURE: 39700 0 0 0 0 0 0 0 0 0 PRESSAVG: 39700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39700 0 0 0 0 0 0 0 0 0 ENERGY: 39700 229.8276 702.8652 301.9137 46.3590 -23114.5397 1645.6407 3.7724 0.0000 4304.7561 -15879.4051 310.2179 -15861.0514 -15862.7100 305.5743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39700 WRITING COORDINATES TO DCD FILE AT STEP 39700 WRITING COORDINATES TO RESTART FILE AT STEP 39700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39750 0 0 0 0 0 0 0 0 0 GPRESSURE: 39750 0 0 0 0 0 0 0 0 0 PRESSAVG: 39750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39750 0 0 0 0 0 0 0 0 0 ENERGY: 39750 230.6379 725.9750 319.5096 41.1055 -22993.0865 1592.0444 3.8488 0.0000 4214.7321 -15865.2331 303.7304 -15846.2156 -15848.3447 309.0364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39750 WRITING COORDINATES TO DCD FILE AT STEP 39750 WRITING COORDINATES TO RESTART FILE AT STEP 39750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39800 0 0 0 0 0 0 0 0 0 GPRESSURE: 39800 0 0 0 0 0 0 0 0 0 PRESSAVG: 39800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39800 0 0 0 0 0 0 0 0 0 ENERGY: 39800 266.5934 721.4423 311.0247 43.8131 -23006.9304 1664.1987 4.4552 0.0000 4175.3477 -15820.0554 300.8922 -15801.9636 -15801.9195 306.0141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39800 WRITING COORDINATES TO DCD FILE AT STEP 39800 WRITING COORDINATES TO RESTART FILE AT STEP 39800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39850 0 0 0 0 0 0 0 0 0 GPRESSURE: 39850 0 0 0 0 0 0 0 0 0 PRESSAVG: 39850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39850 0 0 0 0 0 0 0 0 0 ENERGY: 39850 257.9191 709.1986 291.5183 39.2668 -22917.1797 1547.8260 4.3235 0.0000 4285.1155 -15782.0121 308.8025 -15764.5030 -15761.3928 308.2884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39850 WRITING COORDINATES TO DCD FILE AT STEP 39850 WRITING COORDINATES TO RESTART FILE AT STEP 39850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39900 0 0 0 0 0 0 0 0 0 GPRESSURE: 39900 0 0 0 0 0 0 0 0 0 PRESSAVG: 39900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39900 0 0 0 0 0 0 0 0 0 ENERGY: 39900 248.1069 727.1295 306.6705 39.7666 -22885.8428 1589.0833 1.9126 0.0000 4240.8146 -15732.3588 305.6101 -15712.8583 -15716.9426 310.4108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39900 WRITING COORDINATES TO DCD FILE AT STEP 39900 WRITING COORDINATES TO RESTART FILE AT STEP 39900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39950 0 0 0 0 0 0 0 0 0 GPRESSURE: 39950 0 0 0 0 0 0 0 0 0 PRESSAVG: 39950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39950 0 0 0 0 0 0 0 0 0 ENERGY: 39950 248.6143 745.5464 300.8156 41.7853 -23041.9590 1627.6714 4.6024 0.0000 4333.4428 -15739.4809 312.2852 -15718.4232 -15729.1613 308.7493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39950 WRITING COORDINATES TO DCD FILE AT STEP 39950 WRITING COORDINATES TO RESTART FILE AT STEP 39950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40000 0 0 0 0 0 0 0 0 0 GPRESSURE: 40000 0 0 0 0 0 0 0 0 0 PRESSAVG: 40000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40000 0 0 0 0 0 0 0 0 0 TIMING: 40000 CPU: 3852.19, 0.0968733/step Wall: 3945.8, 0.0992644/step, 1.65441 hours remaining, 24964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 40000 248.9258 728.1074 301.5046 47.1651 -22962.7463 1546.2497 1.4314 0.0000 4283.6518 -15805.7106 308.6971 -15788.2181 -15783.6194 309.6381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40050 0 0 0 0 0 0 0 0 0 GPRESSURE: 40050 0 0 0 0 0 0 0 0 0 PRESSAVG: 40050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40050 0 0 0 0 0 0 0 0 0 ENERGY: 40050 249.6858 744.3311 316.2424 48.1983 -23075.8035 1743.0369 6.0290 0.0000 4266.1490 -15702.1311 307.4357 -15683.3465 -15684.8874 310.0569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40050 WRITING COORDINATES TO DCD FILE AT STEP 40050 WRITING COORDINATES TO RESTART FILE AT STEP 40050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40100 0 0 0 0 0 0 0 0 0 GPRESSURE: 40100 0 0 0 0 0 0 0 0 0 PRESSAVG: 40100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40100 0 0 0 0 0 0 0 0 0 ENERGY: 40100 239.6604 747.3894 292.3324 40.8575 -22949.5408 1634.0802 3.8785 0.0000 4340.3077 -15651.0347 312.7799 -15633.2461 -15630.8504 311.2576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40100 WRITING COORDINATES TO DCD FILE AT STEP 40100 WRITING COORDINATES TO RESTART FILE AT STEP 40100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40150 0 0 0 0 0 0 0 0 0 GPRESSURE: 40150 0 0 0 0 0 0 0 0 0 PRESSAVG: 40150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40150 0 0 0 0 0 0 0 0 0 ENERGY: 40150 234.2592 681.0380 300.9971 46.4516 -22923.0172 1576.3838 7.5906 0.0000 4354.0101 -15722.2869 313.7674 -15705.7265 -15697.1102 311.1377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40150 WRITING COORDINATES TO DCD FILE AT STEP 40150 WRITING COORDINATES TO RESTART FILE AT STEP 40150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40200 0 0 0 0 0 0 0 0 0 GPRESSURE: 40200 0 0 0 0 0 0 0 0 0 PRESSAVG: 40200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40200 0 0 0 0 0 0 0 0 0 ENERGY: 40200 216.7737 753.8223 311.6366 37.4281 -22977.6374 1678.4675 1.6233 0.0000 4234.5528 -15743.3333 305.1588 -15725.2313 -15724.2670 309.7864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40200 WRITING COORDINATES TO DCD FILE AT STEP 40200 WRITING COORDINATES TO RESTART FILE AT STEP 40200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40250 0 0 0 0 0 0 0 0 0 GPRESSURE: 40250 0 0 0 0 0 0 0 0 0 PRESSAVG: 40250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40250 0 0 0 0 0 0 0 0 0 ENERGY: 40250 246.5830 718.3438 307.2535 37.6757 -22901.4694 1574.3337 3.7202 0.0000 4200.4483 -15813.1111 302.7011 -15795.8630 -15790.6763 306.0749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40250 WRITING COORDINATES TO DCD FILE AT STEP 40250 WRITING COORDINATES TO RESTART FILE AT STEP 40250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40300 0 0 0 0 0 0 0 0 0 GPRESSURE: 40300 0 0 0 0 0 0 0 0 0 PRESSAVG: 40300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40300 0 0 0 0 0 0 0 0 0 ENERGY: 40300 216.5771 713.8366 303.9239 37.7196 -22888.4006 1571.8018 4.3421 0.0000 4230.7932 -15809.4063 304.8879 -15791.8204 -15790.0488 303.8025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40300 WRITING COORDINATES TO DCD FILE AT STEP 40300 WRITING COORDINATES TO RESTART FILE AT STEP 40300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40350 0 0 0 0 0 0 0 0 0 GPRESSURE: 40350 0 0 0 0 0 0 0 0 0 PRESSAVG: 40350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40350 0 0 0 0 0 0 0 0 0 ENERGY: 40350 237.1748 678.9191 320.4697 40.6411 -22938.6691 1644.5918 3.2880 0.0000 4247.3066 -15766.2782 306.0779 -15748.7578 -15746.4975 308.0218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40350 WRITING COORDINATES TO DCD FILE AT STEP 40350 WRITING COORDINATES TO RESTART FILE AT STEP 40350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40400 0 0 0 0 0 0 0 0 0 GPRESSURE: 40400 0 0 0 0 0 0 0 0 0 PRESSAVG: 40400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40400 0 0 0 0 0 0 0 0 0 ENERGY: 40400 235.2731 677.9145 316.1569 43.0546 -22991.1761 1639.2544 2.0786 0.0000 4323.4622 -15753.9819 311.5660 -15738.8263 -15728.3988 307.6460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40400 WRITING COORDINATES TO DCD FILE AT STEP 40400 WRITING COORDINATES TO RESTART FILE AT STEP 40400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40450 0 0 0 0 0 0 0 0 0 GPRESSURE: 40450 0 0 0 0 0 0 0 0 0 PRESSAVG: 40450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40450 0 0 0 0 0 0 0 0 0 ENERGY: 40450 255.7952 714.4185 327.6958 42.6126 -22967.6866 1577.4014 5.3256 0.0000 4308.6204 -15735.8172 310.4964 -15717.0073 -15719.3170 309.9131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40450 WRITING COORDINATES TO DCD FILE AT STEP 40450 WRITING COORDINATES TO RESTART FILE AT STEP 40450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40500 0 0 0 0 0 0 0 0 0 GPRESSURE: 40500 0 0 0 0 0 0 0 0 0 PRESSAVG: 40500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40500 0 0 0 0 0 0 0 0 0 TIMING: 40500 CPU: 3900.81, 0.0972452/step Wall: 3995.95, 0.100311/step, 1.65792 hours remaining, 24964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 40500 221.0237 774.1769 305.7476 39.1811 -22956.9022 1596.6095 1.9652 0.0000 4269.1403 -15749.0580 307.6513 -15730.2398 -15732.4662 308.6822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500 WRITING COORDINATES TO DCD FILE AT STEP 40500 WRITING COORDINATES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40550 0 0 0 0 0 0 0 0 0 GPRESSURE: 40550 0 0 0 0 0 0 0 0 0 PRESSAVG: 40550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40550 0 0 0 0 0 0 0 0 0 ENERGY: 40550 223.6601 709.3720 309.5478 45.4306 -22904.5308 1597.6007 3.3850 0.0000 4307.7136 -15707.8209 310.4311 -15688.8132 -15692.8073 307.7599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40550 WRITING COORDINATES TO DCD FILE AT STEP 40550 WRITING COORDINATES TO RESTART FILE AT STEP 40550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40600 0 0 0 0 0 0 0 0 0 GPRESSURE: 40600 0 0 0 0 0 0 0 0 0 PRESSAVG: 40600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40600 0 0 0 0 0 0 0 0 0 ENERGY: 40600 239.3467 707.1876 295.3459 40.7593 -22905.8154 1583.5426 3.5769 0.0000 4283.2423 -15752.8142 308.6676 -15737.7198 -15725.0817 306.8703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40600 WRITING COORDINATES TO DCD FILE AT STEP 40600 WRITING COORDINATES TO RESTART FILE AT STEP 40600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40650 0 0 0 0 0 0 0 0 0 GPRESSURE: 40650 0 0 0 0 0 0 0 0 0 PRESSAVG: 40650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40650 0 0 0 0 0 0 0 0 0 ENERGY: 40650 213.1650 723.3003 315.9338 44.1861 -22876.1589 1595.3551 2.5204 0.0000 4269.6769 -15712.0213 307.6900 -15692.6961 -15698.4292 307.7712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40650 WRITING 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RESTART VELOCITIES PRESSURE: 40950 0 0 0 0 0 0 0 0 0 GPRESSURE: 40950 0 0 0 0 0 0 0 0 0 PRESSAVG: 40950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40950 0 0 0 0 0 0 0 0 0 ENERGY: 40950 239.8657 774.8495 320.9321 54.7636 -22994.2508 1640.5368 7.6709 0.0000 4315.1524 -15640.4799 310.9671 -15623.0829 -15619.0897 311.4957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40950 WRITING COORDINATES TO DCD FILE AT STEP 40950 WRITING COORDINATES TO RESTART FILE AT STEP 40950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41000 0 0 0 0 0 0 0 0 0 GPRESSURE: 41000 0 0 0 0 0 0 0 0 0 PRESSAVG: 41000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41000 0 0 0 0 0 0 0 0 0 TIMING: 41000 CPU: 3949.39, 0.0971572/step Wall: 4045.62, 0.0993308/step, 1.62792 hours remaining, 24964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 41000 237.7099 741.8475 320.2605 40.7597 -22862.7325 1583.1328 5.8014 0.0000 4305.8743 -15627.3465 310.2985 -15607.6021 -15610.8502 312.9017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41050 0 0 0 0 0 0 0 0 0 GPRESSURE: 41050 0 0 0 0 0 0 0 0 0 PRESSAVG: 41050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41050 0 0 0 0 0 0 0 0 0 ENERGY: 41050 225.8654 723.6938 318.2978 42.2663 -22835.5668 1568.8445 4.2521 0.0000 4257.0835 -15695.2633 306.7825 -15677.3668 -15672.8539 309.0984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41050 WRITING COORDINATES TO DCD FILE AT STEP 41050 WRITING COORDINATES TO RESTART FILE AT STEP 41050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41100 0 0 0 0 0 0 0 0 0 GPRESSURE: 41100 0 0 0 0 0 0 0 0 0 PRESSAVG: 41100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41100 0 0 0 0 0 0 0 0 0 ENERGY: 41100 248.3675 760.4269 307.6793 41.3609 -22900.7469 1588.7160 8.3017 0.0000 4245.9872 -15699.9075 305.9828 -15681.5761 -15679.1543 309.2253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41100 WRITING COORDINATES TO DCD FILE AT STEP 41100 WRITING COORDINATES TO RESTART FILE AT STEP 41100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41150 0 0 0 0 0 0 0 0 0 GPRESSURE: 41150 0 0 0 0 0 0 0 0 0 PRESSAVG: 41150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41150 0 0 0 0 0 0 0 0 0 ENERGY: 41150 240.6757 711.1850 321.4008 39.3588 -22972.9275 1616.4515 7.8043 0.0000 4393.0845 -15642.9669 316.5832 -15626.3979 -15618.5904 312.0383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41150 WRITING COORDINATES TO DCD FILE AT STEP 41150 WRITING COORDINATES TO RESTART FILE AT STEP 41150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41200 0 0 0 0 0 0 0 0 0 GPRESSURE: 41200 0 0 0 0 0 0 0 0 0 PRESSAVG: 41200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41200 0 0 0 0 0 0 0 0 0 ENERGY: 41200 248.4315 736.5519 307.8478 51.4670 -22883.7038 1603.1748 7.2547 0.0000 4298.8244 -15630.1517 309.7905 -15609.4710 -15616.8488 312.6839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41200 WRITING COORDINATES TO DCD FILE AT STEP 41200 WRITING COORDINATES TO RESTART FILE AT STEP 41200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41250 0 0 0 0 0 0 0 0 0 GPRESSURE: 41250 0 0 0 0 0 0 0 0 0 PRESSAVG: 41250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41250 0 0 0 0 0 0 0 0 0 ENERGY: 41250 265.0593 721.5641 298.8183 41.8653 -22983.9734 1640.3574 4.9640 0.0000 4346.7416 -15664.6036 313.2436 -15645.2497 -15645.6435 313.1330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41250 WRITING COORDINATES TO DCD FILE AT STEP 41250 WRITING COORDINATES TO RESTART FILE AT STEP 41250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41300 0 0 0 0 0 0 0 0 0 GPRESSURE: 41300 0 0 0 0 0 0 0 0 0 PRESSAVG: 41300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41300 0 0 0 0 0 0 0 0 0 ENERGY: 41300 250.6423 749.2472 299.3287 50.3865 -23038.1484 1687.7319 3.2246 0.0000 4313.9448 -15683.6424 310.8801 -15663.5721 -15667.2181 312.8847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41300 WRITING COORDINATES TO DCD FILE AT STEP 41300 WRITING COORDINATES TO RESTART FILE AT STEP 41300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41350 0 0 0 0 0 0 0 0 0 GPRESSURE: 41350 0 0 0 0 0 0 0 0 0 PRESSAVG: 41350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41350 0 0 0 0 0 0 0 0 0 ENERGY: 41350 234.6277 735.5791 310.4801 41.7761 -23018.2489 1657.9328 4.0467 0.0000 4279.0558 -15754.7506 308.3659 -15736.2186 -15735.5268 311.2598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41350 WRITING COORDINATES TO DCD FILE AT STEP 41350 WRITING COORDINATES TO RESTART FILE AT STEP 41350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41400 0 0 0 0 0 0 0 0 0 GPRESSURE: 41400 0 0 0 0 0 0 0 0 0 PRESSAVG: 41400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41400 0 0 0 0 0 0 0 0 0 ENERGY: 41400 231.0905 677.8282 291.8400 46.0325 -22867.5906 1569.1706 5.5341 0.0000 4331.1084 -15714.9862 312.1170 -15697.7280 -15694.4102 308.6942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41400 WRITING COORDINATES TO DCD FILE AT STEP 41400 WRITING COORDINATES TO RESTART FILE AT STEP 41400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41450 0 0 0 0 0 0 0 0 0 GPRESSURE: 41450 0 0 0 0 0 0 0 0 0 PRESSAVG: 41450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41450 0 0 0 0 0 0 0 0 0 ENERGY: 41450 254.6200 731.8971 293.4030 39.5564 -22846.6265 1570.9867 10.5335 0.0000 4291.9606 -15653.6693 309.2958 -15635.7966 -15636.5923 307.3406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41450 WRITING COORDINATES TO DCD FILE AT STEP 41450 WRITING COORDINATES TO RESTART FILE AT STEP 41450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41500 0 0 0 0 0 0 0 0 0 GPRESSURE: 41500 0 0 0 0 0 0 0 0 0 PRESSAVG: 41500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41500 0 0 0 0 0 0 0 0 0 TIMING: 41500 CPU: 3997.52, 0.0962634/step Wall: 4094.87, 0.098498/step, 1.60059 hours remaining, 24964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 41500 211.9669 711.9759 299.3003 40.2541 -22973.7764 1679.2627 3.3587 0.0000 4385.3366 -15642.3211 316.0249 -15625.0619 -15622.7592 313.0273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 WRITING COORDINATES TO DCD FILE AT STEP 41500 WRITING COORDINATES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41550 0 0 0 0 0 0 0 0 0 GPRESSURE: 41550 0 0 0 0 0 0 0 0 0 PRESSAVG: 41550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41550 0 0 0 0 0 0 0 0 0 ENERGY: 41550 236.7966 709.7773 299.8544 38.6374 -22867.7472 1596.9705 4.4178 0.0000 4299.6758 -15681.6175 309.8518 -15663.5187 -15662.8830 312.9658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41550 WRITING COORDINATES TO DCD FILE AT STEP 41550 WRITING COORDINATES TO RESTART FILE AT STEP 41550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41600 0 0 0 0 0 0 0 0 0 GPRESSURE: 41600 0 0 0 0 0 0 0 0 0 PRESSAVG: 41600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41600 0 0 0 0 0 0 0 0 0 ENERGY: 41600 225.0963 734.5754 313.5106 46.1499 -22966.2929 1583.0325 5.2767 0.0000 4330.5556 -15728.0958 312.0771 -15711.2920 -15705.5842 310.1164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41600 WRITING COORDINATES TO DCD FILE AT STEP 41600 WRITING COORDINATES TO RESTART FILE AT STEP 41600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41650 0 0 0 0 0 0 0 0 0 GPRESSURE: 41650 0 0 0 0 0 0 0 0 0 PRESSAVG: 41650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41650 0 0 0 0 0 0 0 0 0 ENERGY: 41650 226.9611 694.8591 294.3875 45.3246 -22918.2918 1622.7958 2.9242 0.0000 4322.7917 -15708.2479 311.5176 -15690.4286 -15689.2829 311.7977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41650 WRITING COORDINATES TO DCD FILE AT STEP 41650 WRITING COORDINATES TO RESTART FILE AT STEP 41650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41700 0 0 0 0 0 0 0 0 0 GPRESSURE: 41700 0 0 0 0 0 0 0 0 0 PRESSAVG: 41700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41700 0 0 0 0 0 0 0 0 0 ENERGY: 41700 251.1999 685.2825 299.8396 44.1865 -22944.6032 1626.8077 2.4810 0.0000 4360.9127 -15673.8934 314.2648 -15655.7767 -15657.1704 312.2521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41700 WRITING COORDINATES TO DCD FILE AT STEP 41700 WRITING COORDINATES TO RESTART FILE AT STEP 41700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41750 0 0 0 0 0 0 0 0 0 GPRESSURE: 41750 0 0 0 0 0 0 0 0 0 PRESSAVG: 41750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41750 0 0 0 0 0 0 0 0 0 ENERGY: 41750 246.9363 700.9736 324.4818 41.6097 -22933.0685 1643.4054 6.1466 0.0000 4300.6525 -15668.8626 309.9222 -15649.4587 -15654.0083 311.7470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41750 WRITING COORDINATES TO DCD FILE AT STEP 41750 WRITING COORDINATES TO RESTART FILE AT STEP 41750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41800 0 0 0 0 0 0 0 0 0 GPRESSURE: 41800 0 0 0 0 0 0 0 0 0 PRESSAVG: 41800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41800 0 0 0 0 0 0 0 0 0 ENERGY: 41800 254.3529 730.2108 289.6698 53.0319 -22998.3170 1686.5063 1.1821 0.0000 4384.1945 -15599.1687 315.9426 -15582.5622 -15576.7763 313.0915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41800 WRITING COORDINATES TO DCD FILE AT STEP 41800 WRITING COORDINATES TO RESTART FILE AT STEP 41800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41850 0 0 0 0 0 0 0 0 0 GPRESSURE: 41850 0 0 0 0 0 0 0 0 0 PRESSAVG: 41850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41850 0 0 0 0 0 0 0 0 0 ENERGY: 41850 237.6561 761.1047 300.9440 43.6040 -22935.9406 1592.3798 6.3934 0.0000 4270.4489 -15723.4097 307.7456 -15706.2054 -15700.6320 311.0617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41850 WRITING COORDINATES TO DCD FILE AT STEP 41850 WRITING COORDINATES TO RESTART FILE AT STEP 41850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41900 0 0 0 0 0 0 0 0 0 GPRESSURE: 41900 0 0 0 0 0 0 0 0 0 PRESSAVG: 41900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41900 0 0 0 0 0 0 0 0 0 ENERGY: 41900 221.3331 699.0495 316.0177 38.2583 -22963.2691 1713.4213 5.0860 0.0000 4275.4534 -15694.6498 308.1063 -15676.9594 -15674.0468 311.7762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41900 WRITING COORDINATES TO DCD FILE AT STEP 41900 WRITING COORDINATES TO RESTART FILE AT STEP 41900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41950 0 0 0 0 0 0 0 0 0 GPRESSURE: 41950 0 0 0 0 0 0 0 0 0 PRESSAVG: 41950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41950 0 0 0 0 0 0 0 0 0 ENERGY: 41950 257.7851 729.4940 308.1590 38.2076 -22887.5543 1678.7361 1.9556 0.0000 4247.5516 -15625.6653 306.0955 -15605.5751 -15612.9741 311.9973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41950 WRITING COORDINATES TO DCD FILE AT STEP 41950 WRITING COORDINATES TO RESTART FILE AT STEP 41950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42000 0 0 0 0 0 0 0 0 0 GPRESSURE: 42000 0 0 0 0 0 0 0 0 0 PRESSAVG: 42000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42000 0 0 0 0 0 0 0 0 0 TIMING: 42000 CPU: 4045.67, 0.0962914/step Wall: 4144.16, 0.0985917/step, 1.58842 hours remaining, 24964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 42000 243.7295 695.8022 311.6963 37.9919 -22746.2694 1521.1984 4.1786 0.0000 4269.2178 -15662.4548 307.6569 -15646.5263 -15635.8942 309.7499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE AT STEP 42000 WRITING COORDINATES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42050 0 0 0 0 0 0 0 0 0 GPRESSURE: 42050 0 0 0 0 0 0 0 0 0 PRESSAVG: 42050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42050 0 0 0 0 0 0 0 0 0 ENERGY: 42050 256.2900 730.8814 299.2571 48.6430 -22808.1778 1578.0751 5.0051 0.0000 4282.9117 -15607.1145 308.6437 -15585.4806 -15598.5354 309.1475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42050 WRITING COORDINATES TO DCD FILE AT STEP 42050 WRITING COORDINATES TO RESTART FILE AT STEP 42050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42100 0 0 0 0 0 0 0 0 0 GPRESSURE: 42100 0 0 0 0 0 0 0 0 0 PRESSAVG: 42100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42100 0 0 0 0 0 0 0 0 0 ENERGY: 42100 232.7864 701.0443 290.7908 45.3923 -22901.8299 1609.7532 1.8703 0.0000 4455.5595 -15564.6331 321.0854 -15545.5892 -15547.8619 313.0431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42100 WRITING COORDINATES TO DCD FILE AT STEP 42100 WRITING COORDINATES TO RESTART FILE AT STEP 42100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42150 0 0 0 0 0 0 0 0 0 GPRESSURE: 42150 0 0 0 0 0 0 0 0 0 PRESSAVG: 42150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42150 0 0 0 0 0 0 0 0 0 ENERGY: 42150 236.0895 735.8542 294.1781 43.6871 -22774.5258 1521.3791 5.0876 0.0000 4375.3081 -15562.9423 315.3022 -15544.6745 -15543.7348 313.4705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42150 WRITING COORDINATES TO DCD FILE AT STEP 42150 WRITING COORDINATES TO RESTART FILE AT STEP 42150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42200 0 0 0 0 0 0 0 0 0 GPRESSURE: 42200 0 0 0 0 0 0 0 0 0 PRESSAVG: 42200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42200 0 0 0 0 0 0 0 0 0 ENERGY: 42200 228.7801 744.2997 315.8555 51.2049 -22742.5075 1512.5946 3.9747 0.0000 4321.4394 -15564.3585 311.4202 -15546.4683 -15544.4386 313.4852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42200 WRITING COORDINATES TO DCD FILE AT STEP 42200 WRITING COORDINATES TO RESTART FILE AT STEP 42200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42250 0 0 0 0 0 0 0 0 0 GPRESSURE: 42250 0 0 0 0 0 0 0 0 0 PRESSAVG: 42250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42250 0 0 0 0 0 0 0 0 0 ENERGY: 42250 244.8675 708.7470 309.0268 47.0131 -22857.7921 1664.7979 1.3427 0.0000 4293.9156 -15588.0815 309.4367 -15569.8050 -15569.4661 311.2936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42250 WRITING COORDINATES TO DCD FILE AT STEP 42250 WRITING COORDINATES TO RESTART FILE AT STEP 42250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42300 0 0 0 0 0 0 0 0 0 GPRESSURE: 42300 0 0 0 0 0 0 0 0 0 PRESSAVG: 42300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42300 0 0 0 0 0 0 0 0 0 ENERGY: 42300 225.4345 768.6329 313.1122 46.0154 -22886.1901 1642.2882 4.0725 0.0000 4303.3121 -15583.3223 310.1139 -15563.9598 -15565.6781 314.4464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42300 WRITING COORDINATES TO DCD FILE AT STEP 42300 WRITING COORDINATES TO RESTART FILE AT STEP 42300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42350 0 0 0 0 0 0 0 0 0 GPRESSURE: 42350 0 0 0 0 0 0 0 0 0 PRESSAVG: 42350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42350 0 0 0 0 0 0 0 0 0 ENERGY: 42350 233.7827 738.6817 297.1347 46.9274 -23018.4087 1662.9103 5.6992 0.0000 4391.0312 -15642.2416 316.4353 -15624.1470 -15622.7903 313.0510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42350 WRITING COORDINATES TO DCD FILE AT STEP 42350 WRITING COORDINATES TO RESTART FILE AT STEP 42350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42400 0 0 0 0 0 0 0 0 0 GPRESSURE: 42400 0 0 0 0 0 0 0 0 0 PRESSAVG: 42400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42400 0 0 0 0 0 0 0 0 0 ENERGY: 42400 230.9127 715.8943 296.2598 42.7513 -22720.2742 1540.4393 3.3167 0.0000 4136.3076 -15754.3924 298.0789 -15735.7240 -15734.8529 307.3056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42400 WRITING COORDINATES TO DCD FILE AT STEP 42400 WRITING COORDINATES TO RESTART FILE AT STEP 42400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42450 0 0 0 0 0 0 0 0 0 GPRESSURE: 42450 0 0 0 0 0 0 0 0 0 PRESSAVG: 42450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42450 0 0 0 0 0 0 0 0 0 ENERGY: 42450 230.0126 714.1684 299.8217 37.5345 -22759.5163 1602.6611 5.2533 0.0000 4270.2288 -15599.8360 307.7298 -15581.7357 -15583.1786 304.8517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42450 WRITING COORDINATES TO DCD FILE AT STEP 42450 WRITING COORDINATES TO RESTART FILE AT STEP 42450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42500 0 0 0 0 0 0 0 0 0 GPRESSURE: 42500 0 0 0 0 0 0 0 0 0 PRESSAVG: 42500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42500 0 0 0 0 0 0 0 0 0 TIMING: 42500 CPU: 4093.77, 0.0962054/step Wall: 4193.76, 0.0991924/step, 1.58432 hours remaining, 24964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 42500 254.6621 742.7882 306.7536 37.7789 -22689.6129 1469.3215 2.4974 0.0000 4330.7620 -15545.0491 312.0920 -15526.7079 -15526.5306 310.6552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500 WRITING COORDINATES TO DCD FILE AT STEP 42500 WRITING COORDINATES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42550 0 0 0 0 0 0 0 0 0 GPRESSURE: 42550 0 0 0 0 0 0 0 0 0 PRESSAVG: 42550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42550 0 0 0 0 0 0 0 0 0 ENERGY: 42550 239.6361 716.7548 304.4532 47.8216 -22817.3351 1607.8633 5.6381 0.0000 4425.5136 -15469.6544 318.9202 -15450.3813 -15453.4765 316.1687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42550 WRITING COORDINATES TO DCD FILE AT STEP 42550 WRITING COORDINATES TO RESTART FILE AT STEP 42550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42600 0 0 0 0 0 0 0 0 0 GPRESSURE: 42600 0 0 0 0 0 0 0 0 0 PRESSAVG: 42600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42600 0 0 0 0 0 0 0 0 0 ENERGY: 42600 247.0423 715.5495 297.7785 41.0022 -22916.4597 1704.4008 3.6868 0.0000 4415.9171 -15491.0824 318.2286 -15472.2346 -15473.1738 315.0329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42600 WRITING COORDINATES TO DCD FILE AT STEP 42600 WRITING COORDINATES TO RESTART FILE AT STEP 42600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42650 0 0 0 0 0 0 0 0 0 GPRESSURE: 42650 0 0 0 0 0 0 0 0 0 PRESSAVG: 42650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42650 0 0 0 0 0 0 0 0 0 ENERGY: 42650 237.7866 716.1690 315.7118 45.4572 -22723.2069 1518.6990 5.3050 0.0000 4359.9311 -15524.1472 314.1941 -15506.7816 -15503.8699 315.1878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42650 WRITING COORDINATES TO DCD FILE AT STEP 42650 WRITING COORDINATES TO RESTART FILE AT STEP 42650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42700 0 0 0 0 0 0 0 0 0 GPRESSURE: 42700 0 0 0 0 0 0 0 0 0 PRESSAVG: 42700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42700 0 0 0 0 0 0 0 0 0 ENERGY: 42700 225.5941 722.8133 301.3417 42.4620 -22809.2094 1584.6606 4.6553 0.0000 4348.3418 -15579.3405 313.3589 -15560.8277 -15560.3380 314.4588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42700 WRITING COORDINATES TO DCD FILE AT STEP 42700 WRITING COORDINATES TO RESTART FILE AT STEP 42700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42750 0 0 0 0 0 0 0 0 0 GPRESSURE: 42750 0 0 0 0 0 0 0 0 0 PRESSAVG: 42750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42750 0 0 0 0 0 0 0 0 0 ENERGY: 42750 246.1039 694.3009 309.5414 40.8375 -22849.1372 1601.7259 3.6356 0.0000 4306.4040 -15646.5881 310.3367 -15627.5114 -15629.3436 311.1325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42750 WRITING COORDINATES TO DCD FILE AT STEP 42750 WRITING COORDINATES TO RESTART FILE AT STEP 42750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42800 0 0 0 0 0 0 0 0 0 GPRESSURE: 42800 0 0 0 0 0 0 0 0 0 PRESSAVG: 42800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42800 0 0 0 0 0 0 0 0 0 ENERGY: 42800 232.5472 751.7054 313.2841 41.3265 -22874.2962 1561.8704 4.6596 0.0000 4321.8314 -15647.0717 311.4484 -15628.2346 -15629.2200 311.8917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42800 WRITING COORDINATES TO DCD FILE AT STEP 42800 WRITING COORDINATES TO RESTART FILE AT STEP 42800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42850 0 0 0 0 0 0 0 0 0 GPRESSURE: 42850 0 0 0 0 0 0 0 0 0 PRESSAVG: 42850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42850 0 0 0 0 0 0 0 0 0 ENERGY: 42850 258.5528 727.6158 309.9081 47.8210 -22948.9069 1657.7050 3.2917 0.0000 4320.4553 -15623.5571 311.3493 -15604.5749 -15607.7756 310.8963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42850 WRITING COORDINATES TO DCD FILE AT STEP 42850 WRITING COORDINATES TO RESTART FILE AT STEP 42850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42900 0 0 0 0 0 0 0 0 0 GPRESSURE: 42900 0 0 0 0 0 0 0 0 0 PRESSAVG: 42900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42900 0 0 0 0 0 0 0 0 0 ENERGY: 42900 225.5679 699.5036 309.0297 38.6084 -22853.6121 1631.8359 2.1866 0.0000 4311.4704 -15635.4097 310.7018 -15617.4194 -15617.4712 312.2318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42900 WRITING COORDINATES TO DCD FILE AT STEP 42900 WRITING COORDINATES TO RESTART FILE AT STEP 42900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42950 0 0 0 0 0 0 0 0 0 GPRESSURE: 42950 0 0 0 0 0 0 0 0 0 PRESSAVG: 42950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42950 0 0 0 0 0 0 0 0 0 ENERGY: 42950 237.1858 722.0969 298.8028 42.7478 -22849.6579 1638.4416 4.1273 0.0000 4292.7551 -15613.5006 309.3531 -15593.5049 -15600.9967 311.2142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42950 WRITING COORDINATES TO DCD FILE AT STEP 42950 WRITING COORDINATES TO RESTART FILE AT STEP 42950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43000 0 0 0 0 0 0 0 0 0 GPRESSURE: 43000 0 0 0 0 0 0 0 0 0 PRESSAVG: 43000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43000 0 0 0 0 0 0 0 0 0 TIMING: 43000 CPU: 4141.85, 0.0961614/step Wall: 4243.11, 0.0987113/step, 1.56293 hours remaining, 24964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 43000 232.9329 716.8230 299.4879 37.7727 -22819.1860 1575.3083 2.9557 0.0000 4349.7585 -15604.1470 313.4610 -15586.2658 -15584.5098 310.9788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 WRITING COORDINATES TO DCD FILE AT STEP 43000 WRITING COORDINATES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43050 0 0 0 0 0 0 0 0 0 GPRESSURE: 43050 0 0 0 0 0 0 0 0 0 PRESSAVG: 43050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43050 0 0 0 0 0 0 0 0 0 ENERGY: 43050 228.2764 742.1816 292.7888 39.6745 -22932.1637 1640.2917 3.1160 0.0000 4366.3038 -15619.5311 314.6533 -15600.6936 -15601.9762 312.2933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43050 WRITING COORDINATES TO DCD FILE AT STEP 43050 WRITING COORDINATES TO RESTART FILE AT STEP 43050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43100 0 0 0 0 0 0 0 0 0 GPRESSURE: 43100 0 0 0 0 0 0 0 0 0 PRESSAVG: 43100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43100 0 0 0 0 0 0 0 0 0 ENERGY: 43100 247.5018 712.4016 307.1437 41.7844 -23020.8884 1766.5130 4.5777 0.0000 4294.3895 -15646.5767 309.4709 -15628.0397 -15627.9009 312.7063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43100 WRITING COORDINATES TO DCD FILE AT STEP 43100 WRITING COORDINATES TO RESTART FILE AT STEP 43100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43150 0 0 0 0 0 0 0 0 0 GPRESSURE: 43150 0 0 0 0 0 0 0 0 0 PRESSAVG: 43150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43150 0 0 0 0 0 0 0 0 0 ENERGY: 43150 241.9619 670.1126 303.8683 41.4102 -22842.3682 1616.3705 5.5285 0.0000 4351.0733 -15612.0429 313.5557 -15593.2493 -15593.8707 311.2100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43150 WRITING COORDINATES TO DCD FILE AT STEP 43150 WRITING COORDINATES TO RESTART FILE AT STEP 43150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43200 0 0 0 0 0 0 0 0 0 GPRESSURE: 43200 0 0 0 0 0 0 0 0 0 PRESSAVG: 43200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43200 0 0 0 0 0 0 0 0 0 ENERGY: 43200 204.2816 740.7881 293.1204 41.3972 -22761.9560 1502.0488 2.6946 0.0000 4305.4497 -15672.1757 310.2679 -15652.7956 -15656.0782 308.5137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43200 WRITING COORDINATES TO DCD FILE AT STEP 43200 WRITING COORDINATES TO RESTART FILE AT STEP 43200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43250 0 0 0 0 0 0 0 0 0 GPRESSURE: 43250 0 0 0 0 0 0 0 0 0 PRESSAVG: 43250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43250 0 0 0 0 0 0 0 0 0 ENERGY: 43250 243.7602 732.8355 285.5693 33.7513 -22904.4855 1592.1501 2.8816 0.0000 4262.4864 -15751.0511 307.1718 -15733.4940 -15729.6233 307.9166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43250 WRITING COORDINATES TO DCD FILE AT STEP 43250 WRITING COORDINATES TO RESTART FILE AT STEP 43250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43300 0 0 0 0 0 0 0 0 0 GPRESSURE: 43300 0 0 0 0 0 0 0 0 0 PRESSAVG: 43300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43300 0 0 0 0 0 0 0 0 0 ENERGY: 43300 237.2586 726.7544 276.8766 43.3295 -22967.7923 1633.3160 1.6723 0.0000 4236.1394 -15812.4454 305.2731 -15794.2737 -15794.7025 305.3528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43300 WRITING COORDINATES TO DCD FILE AT STEP 43300 WRITING COORDINATES TO RESTART FILE AT STEP 43300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43350 0 0 0 0 0 0 0 0 0 GPRESSURE: 43350 0 0 0 0 0 0 0 0 0 PRESSAVG: 43350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43350 0 0 0 0 0 0 0 0 0 ENERGY: 43350 230.8590 731.7489 303.1149 38.8441 -22962.6221 1648.2083 2.7624 0.0000 4208.1797 -15798.9049 303.2582 -15778.7133 -15787.5489 305.7040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43350 WRITING COORDINATES TO DCD FILE AT STEP 43350 WRITING COORDINATES TO RESTART FILE AT STEP 43350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43400 0 0 0 0 0 0 0 0 0 GPRESSURE: 43400 0 0 0 0 0 0 0 0 0 PRESSAVG: 43400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43400 0 0 0 0 0 0 0 0 0 ENERGY: 43400 232.9168 717.9079 298.8694 40.1228 -22998.5239 1689.8485 2.7837 0.0000 4257.7556 -15758.3191 306.8309 -15741.7057 -15736.6086 309.4050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43400 WRITING COORDINATES TO DCD FILE AT STEP 43400 WRITING COORDINATES TO RESTART FILE AT STEP 43400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43450 0 0 0 0 0 0 0 0 0 GPRESSURE: 43450 0 0 0 0 0 0 0 0 0 PRESSAVG: 43450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43450 0 0 0 0 0 0 0 0 0 ENERGY: 43450 238.4923 731.9726 298.9508 39.6652 -23008.9203 1666.6850 3.4593 0.0000 4249.1469 -15780.5482 306.2105 -15762.9131 -15759.8716 308.7531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43450 WRITING COORDINATES TO DCD FILE AT STEP 43450 WRITING COORDINATES TO RESTART FILE AT STEP 43450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43500 0 0 0 0 0 0 0 0 0 GPRESSURE: 43500 0 0 0 0 0 0 0 0 0 PRESSAVG: 43500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43500 0 0 0 0 0 0 0 0 0 TIMING: 43500 CPU: 4189.85, 0.0959894/step Wall: 4292.42, 0.0986105/step, 1.54764 hours remaining, 24964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 43500 254.9131 725.8818 289.1613 41.4308 -23151.8536 1755.9891 3.1690 0.0000 4338.5442 -15742.7643 312.6528 -15725.4102 -15723.0491 308.1277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500 WRITING COORDINATES TO DCD FILE AT STEP 43500 WRITING COORDINATES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43550 0 0 0 0 0 0 0 0 0 GPRESSURE: 43550 0 0 0 0 0 0 0 0 0 PRESSAVG: 43550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43550 0 0 0 0 0 0 0 0 0 ENERGY: 43550 226.6954 705.0047 310.7418 40.7919 -22913.7109 1628.9244 3.0400 0.0000 4289.3430 -15709.1699 309.1072 -15692.0833 -15688.3772 311.9156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43550 WRITING COORDINATES TO DCD FILE AT STEP 43550 WRITING COORDINATES TO RESTART FILE AT STEP 43550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43600 0 0 0 0 0 0 0 0 0 GPRESSURE: 43600 0 0 0 0 0 0 0 0 0 PRESSAVG: 43600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43600 0 0 0 0 0 0 0 0 0 ENERGY: 43600 234.5216 731.8492 305.2791 44.0096 -22892.9849 1516.0081 4.8126 0.0000 4310.3937 -15746.1109 310.6242 -15728.4236 -15727.5711 308.4293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43600 WRITING COORDINATES TO DCD FILE AT STEP 43600 WRITING COORDINATES TO RESTART FILE AT STEP 43600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43650 0 0 0 0 0 0 0 0 0 GPRESSURE: 43650 0 0 0 0 0 0 0 0 0 PRESSAVG: 43650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43650 0 0 0 0 0 0 0 0 0 ENERGY: 43650 250.2915 715.2174 310.8853 35.9713 -23094.4014 1714.9468 2.6568 0.0000 4281.0745 -15783.3577 308.5113 -15764.4957 -15765.2511 310.4078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43650 WRITING 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RESTART VELOCITIES PRESSURE: 43950 0 0 0 0 0 0 0 0 0 GPRESSURE: 43950 0 0 0 0 0 0 0 0 0 PRESSAVG: 43950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43950 0 0 0 0 0 0 0 0 0 ENERGY: 43950 227.2851 695.0834 303.3267 40.8024 -23047.8026 1581.7579 3.5135 0.0000 4379.1455 -15816.8881 315.5787 -15799.4522 -15795.4522 309.8961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43950 WRITING COORDINATES TO DCD FILE AT STEP 43950 WRITING COORDINATES TO RESTART FILE AT STEP 43950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44000 0 0 0 0 0 0 0 0 0 GPRESSURE: 44000 0 0 0 0 0 0 0 0 0 PRESSAVG: 44000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44000 0 0 0 0 0 0 0 0 0 TIMING: 44000 CPU: 4238.21, 0.0967273/step Wall: 4342.19, 0.0995434/step, 1.54845 hours remaining, 24964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 44000 233.9123 706.9594 300.9524 40.9741 -23121.5652 1740.5214 2.6064 0.0000 4309.9882 -15785.6510 310.5950 -15767.3682 -15767.8051 310.3751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44050 0 0 0 0 0 0 0 0 0 GPRESSURE: 44050 0 0 0 0 0 0 0 0 0 PRESSAVG: 44050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44050 0 0 0 0 0 0 0 0 0 ENERGY: 44050 243.2733 741.8433 302.9441 38.6895 -23097.8849 1662.3490 2.5850 0.0000 4295.2011 -15810.9996 309.5294 -15791.0231 -15797.8554 311.0762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44050 WRITING COORDINATES TO DCD FILE AT STEP 44050 WRITING COORDINATES TO RESTART FILE AT STEP 44050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44100 0 0 0 0 0 0 0 0 0 GPRESSURE: 44100 0 0 0 0 0 0 0 0 0 PRESSAVG: 44100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44100 0 0 0 0 0 0 0 0 0 ENERGY: 44100 201.4751 697.3641 312.9093 45.4769 -23143.6405 1694.1239 1.0078 0.0000 4292.4538 -15898.8296 309.3314 -15881.5930 -15876.8266 308.7403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44100 WRITING COORDINATES TO DCD FILE AT STEP 44100 WRITING COORDINATES TO RESTART FILE AT STEP 44100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44150 0 0 0 0 0 0 0 0 0 GPRESSURE: 44150 0 0 0 0 0 0 0 0 0 PRESSAVG: 44150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44150 0 0 0 0 0 0 0 0 0 ENERGY: 44150 233.2739 687.3693 304.4220 46.3178 -23018.5473 1654.9172 2.5608 0.0000 4289.7480 -15799.9383 309.1364 -15781.7087 -15782.8451 308.1596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44150 WRITING COORDINATES TO DCD FILE AT STEP 44150 WRITING COORDINATES TO RESTART FILE AT STEP 44150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44200 0 0 0 0 0 0 0 0 0 GPRESSURE: 44200 0 0 0 0 0 0 0 0 0 PRESSAVG: 44200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44200 0 0 0 0 0 0 0 0 0 ENERGY: 44200 246.3125 659.3264 298.4256 41.1573 -22892.3192 1519.1398 2.5256 0.0000 4259.3240 -15866.1079 306.9439 -15846.3387 -15852.6287 307.3272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44200 WRITING COORDINATES TO DCD FILE AT STEP 44200 WRITING COORDINATES TO RESTART FILE AT STEP 44200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44250 0 0 0 0 0 0 0 0 0 GPRESSURE: 44250 0 0 0 0 0 0 0 0 0 PRESSAVG: 44250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44250 0 0 0 0 0 0 0 0 0 ENERGY: 44250 241.3992 724.3398 312.0010 50.8989 -23033.4257 1605.2648 2.9949 0.0000 4216.4397 -15880.0875 303.8535 -15859.4506 -15868.7258 305.8931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44250 WRITING COORDINATES TO DCD FILE AT STEP 44250 WRITING COORDINATES TO RESTART FILE AT STEP 44250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44300 0 0 0 0 0 0 0 0 0 GPRESSURE: 44300 0 0 0 0 0 0 0 0 0 PRESSAVG: 44300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44300 0 0 0 0 0 0 0 0 0 ENERGY: 44300 242.9759 722.0123 306.2467 43.7535 -23100.4138 1684.1563 2.4272 0.0000 4262.0815 -15836.7603 307.1426 -15819.0149 -15818.4558 304.7130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44300 WRITING COORDINATES TO DCD FILE AT STEP 44300 WRITING COORDINATES TO RESTART FILE AT STEP 44300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44350 0 0 0 0 0 0 0 0 0 GPRESSURE: 44350 0 0 0 0 0 0 0 0 0 PRESSAVG: 44350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44350 0 0 0 0 0 0 0 0 0 ENERGY: 44350 222.1506 749.8022 296.2942 49.3571 -23010.7344 1602.1114 2.6536 0.0000 4189.9545 -15898.4109 301.9449 -15880.3308 -15880.5703 304.6335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44350 WRITING COORDINATES TO DCD FILE AT STEP 44350 WRITING COORDINATES TO RESTART FILE AT STEP 44350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44400 0 0 0 0 0 0 0 0 0 GPRESSURE: 44400 0 0 0 0 0 0 0 0 0 PRESSAVG: 44400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44400 0 0 0 0 0 0 0 0 0 ENERGY: 44400 233.0847 673.3792 310.1177 37.5339 -23018.3575 1617.0201 5.5281 0.0000 4336.4698 -15805.2239 312.5033 -15789.4312 -15782.2197 307.4856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44400 WRITING COORDINATES TO DCD FILE AT STEP 44400 WRITING COORDINATES TO RESTART FILE AT STEP 44400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44450 0 0 0 0 0 0 0 0 0 GPRESSURE: 44450 0 0 0 0 0 0 0 0 0 PRESSAVG: 44450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44450 0 0 0 0 0 0 0 0 0 ENERGY: 44450 249.8594 730.6807 299.1732 41.5076 -23003.9792 1574.2830 4.3421 0.0000 4287.3957 -15816.7375 308.9669 -15799.8177 -15795.0754 310.3623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44450 WRITING COORDINATES TO DCD FILE AT STEP 44450 WRITING COORDINATES TO RESTART FILE AT STEP 44450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44500 0 0 0 0 0 0 0 0 0 GPRESSURE: 44500 0 0 0 0 0 0 0 0 0 PRESSAVG: 44500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44500 0 0 0 0 0 0 0 0 0 TIMING: 44500 CPU: 4286.47, 0.0965153/step Wall: 4392.29, 0.100207/step, 1.54486 hours remaining, 24964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 44500 232.2004 737.9169 282.1112 42.5253 -23008.5217 1594.0739 4.2215 0.0000 4340.2228 -15775.2496 312.7738 -15759.3714 -15751.3323 307.9279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 WRITING COORDINATES TO DCD FILE AT STEP 44500 WRITING COORDINATES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44550 0 0 0 0 0 0 0 0 0 GPRESSURE: 44550 0 0 0 0 0 0 0 0 0 PRESSAVG: 44550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44550 0 0 0 0 0 0 0 0 0 ENERGY: 44550 214.3577 702.0772 304.5072 39.2335 -22993.0378 1614.6709 2.4641 0.0000 4307.4661 -15808.2612 310.4132 -15789.9690 -15790.8397 311.7060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44550 WRITING COORDINATES TO DCD FILE AT STEP 44550 WRITING COORDINATES TO RESTART FILE AT STEP 44550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44600 0 0 0 0 0 0 0 0 0 GPRESSURE: 44600 0 0 0 0 0 0 0 0 0 PRESSAVG: 44600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44600 0 0 0 0 0 0 0 0 0 ENERGY: 44600 214.3258 732.3048 288.1538 53.5460 -22937.4774 1569.0434 1.6395 0.0000 4274.8784 -15803.5857 308.0648 -15786.0564 -15783.9761 310.1343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44600 WRITING COORDINATES TO DCD FILE AT STEP 44600 WRITING COORDINATES TO RESTART FILE AT STEP 44600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44650 0 0 0 0 0 0 0 0 0 GPRESSURE: 44650 0 0 0 0 0 0 0 0 0 PRESSAVG: 44650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44650 0 0 0 0 0 0 0 0 0 ENERGY: 44650 236.6552 708.0044 292.8001 46.8984 -22843.9347 1532.6058 1.1138 0.0000 4261.9420 -15763.9149 307.1326 -15745.1859 -15749.6716 306.7713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44650 WRITING COORDINATES TO DCD FILE AT STEP 44650 WRITING COORDINATES TO RESTART FILE AT STEP 44650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44700 0 0 0 0 0 0 0 0 0 GPRESSURE: 44700 0 0 0 0 0 0 0 0 0 PRESSAVG: 44700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44700 0 0 0 0 0 0 0 0 0 ENERGY: 44700 233.7045 660.1479 296.3986 37.8397 -22907.3376 1580.9780 5.0506 0.0000 4305.1709 -15788.0474 310.2478 -15772.2370 -15765.1946 306.8819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44700 WRITING COORDINATES TO DCD FILE AT STEP 44700 WRITING COORDINATES TO RESTART FILE AT STEP 44700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44750 0 0 0 0 0 0 0 0 0 GPRESSURE: 44750 0 0 0 0 0 0 0 0 0 PRESSAVG: 44750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44750 0 0 0 0 0 0 0 0 0 ENERGY: 44750 255.8634 709.0007 287.7829 42.3709 -22910.2100 1589.0036 1.3905 0.0000 4266.4252 -15758.3727 307.4557 -15741.0291 -15739.7677 309.0531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44750 WRITING COORDINATES TO DCD FILE AT STEP 44750 WRITING COORDINATES TO RESTART FILE AT STEP 44750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44800 0 0 0 0 0 0 0 0 0 GPRESSURE: 44800 0 0 0 0 0 0 0 0 0 PRESSAVG: 44800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44800 0 0 0 0 0 0 0 0 0 ENERGY: 44800 238.9146 743.3970 287.8235 40.1260 -22878.0754 1538.9891 5.3829 0.0000 4253.8953 -15769.5469 306.5527 -15752.1471 -15750.4250 307.9038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44800 WRITING COORDINATES TO DCD FILE AT STEP 44800 WRITING COORDINATES TO RESTART FILE AT STEP 44800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44850 0 0 0 0 0 0 0 0 0 GPRESSURE: 44850 0 0 0 0 0 0 0 0 0 PRESSAVG: 44850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44850 0 0 0 0 0 0 0 0 0 ENERGY: 44850 236.1566 725.7736 282.9240 41.3222 -22811.3691 1527.0124 6.1617 0.0000 4220.9387 -15771.0798 304.1777 -15753.2416 -15752.6708 307.1041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44850 WRITING COORDINATES TO DCD FILE AT STEP 44850 WRITING COORDINATES TO RESTART FILE AT STEP 44850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44900 0 0 0 0 0 0 0 0 0 GPRESSURE: 44900 0 0 0 0 0 0 0 0 0 PRESSAVG: 44900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44900 0 0 0 0 0 0 0 0 0 ENERGY: 44900 229.5904 693.3702 307.7094 38.9568 -22920.7902 1572.6230 3.2870 0.0000 4247.4986 -15827.7547 306.0917 -15809.5805 -15809.1488 306.1884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44900 WRITING COORDINATES TO DCD FILE AT STEP 44900 WRITING COORDINATES TO RESTART FILE AT STEP 44900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44950 0 0 0 0 0 0 0 0 0 GPRESSURE: 44950 0 0 0 0 0 0 0 0 0 PRESSAVG: 44950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44950 0 0 0 0 0 0 0 0 0 ENERGY: 44950 277.2170 693.9132 306.7785 38.9963 -23071.5689 1706.4148 9.4544 0.0000 4205.1272 -15833.6676 303.0383 -15816.1572 -15814.0596 307.7279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44950 WRITING COORDINATES TO DCD FILE AT STEP 44950 WRITING COORDINATES TO RESTART FILE AT STEP 44950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45000 0 0 0 0 0 0 0 0 0 GPRESSURE: 45000 0 0 0 0 0 0 0 0 0 PRESSAVG: 45000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45000 0 0 0 0 0 0 0 0 0 TIMING: 45000 CPU: 4334.78, 0.0966233/step Wall: 4441.9, 0.0992139/step, 1.51577 hours remaining, 24964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 45000 237.6130 741.3971 302.0243 43.1892 -23122.2441 1772.1644 3.3813 0.0000 4243.3096 -15779.1652 305.7899 -15760.0056 -15764.3252 308.1696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45050 0 0 0 0 0 0 0 0 0 GPRESSURE: 45050 0 0 0 0 0 0 0 0 0 PRESSAVG: 45050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45050 0 0 0 0 0 0 0 0 0 ENERGY: 45050 250.4418 698.2628 301.7608 44.1028 -23168.8072 1740.4279 2.2713 0.0000 4237.6791 -15893.8607 305.3841 -15875.0534 -15877.0385 308.6828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45050 WRITING COORDINATES TO DCD FILE AT STEP 45050 WRITING COORDINATES TO RESTART FILE AT STEP 45050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45100 0 0 0 0 0 0 0 0 0 GPRESSURE: 45100 0 0 0 0 0 0 0 0 0 PRESSAVG: 45100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45100 0 0 0 0 0 0 0 0 0 ENERGY: 45100 237.7851 686.0418 292.3112 40.0118 -23172.0789 1675.0970 3.1879 0.0000 4340.8635 -15896.7805 312.8200 -15879.9516 -15876.8165 307.3069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45100 WRITING COORDINATES TO DCD FILE AT STEP 45100 WRITING COORDINATES TO RESTART FILE AT STEP 45100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45150 0 0 0 0 0 0 0 0 0 GPRESSURE: 45150 0 0 0 0 0 0 0 0 0 PRESSAVG: 45150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45150 0 0 0 0 0 0 0 0 0 ENERGY: 45150 230.1469 712.9166 292.3030 35.7579 -22976.3543 1555.2887 7.6893 0.0000 4234.1235 -15908.1284 305.1279 -15892.8016 -15883.3849 309.0165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45150 WRITING 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GPRESSAVG: 45350 0 0 0 0 0 0 0 0 0 ENERGY: 45350 215.1275 686.4810 290.9434 52.1159 -22941.8388 1651.5069 2.8221 0.0000 4207.3842 -15835.4578 303.2009 -15819.4663 -15813.4552 305.9925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45350 WRITING COORDINATES TO DCD FILE AT STEP 45350 WRITING COORDINATES TO RESTART FILE AT STEP 45350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45400 0 0 0 0 0 0 0 0 0 GPRESSURE: 45400 0 0 0 0 0 0 0 0 0 PRESSAVG: 45400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45400 0 0 0 0 0 0 0 0 0 ENERGY: 45400 224.3124 690.6633 312.8096 47.4063 -22941.1535 1582.9171 4.2291 0.0000 4212.2888 -15866.5268 303.5544 -15848.0217 -15850.1045 306.6297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45400 WRITING COORDINATES TO DCD FILE AT STEP 45400 WRITING COORDINATES TO RESTART FILE AT STEP 45400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45450 0 0 0 0 0 0 0 0 0 GPRESSURE: 45450 0 0 0 0 0 0 0 0 0 PRESSAVG: 45450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45450 0 0 0 0 0 0 0 0 0 ENERGY: 45450 251.9400 681.1658 298.0980 38.5178 -22903.8013 1624.0631 4.7604 0.0000 4209.4191 -15795.8370 303.3476 -15779.0521 -15776.1980 305.0199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45450 WRITING COORDINATES TO DCD FILE AT STEP 45450 WRITING COORDINATES TO RESTART FILE AT STEP 45450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45500 0 0 0 0 0 0 0 0 0 GPRESSURE: 45500 0 0 0 0 0 0 0 0 0 PRESSAVG: 45500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45500 0 0 0 0 0 0 0 0 0 TIMING: 45500 CPU: 4383.25, 0.0969393/step Wall: 4491.55, 0.0992909/step, 1.50315 hours remaining, 24964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 45500 263.1958 708.4173 309.6688 36.1558 -23145.8895 1743.2192 3.3683 0.0000 4260.9234 -15820.9409 307.0592 -15803.3445 -15801.7570 306.5539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500 WRITING COORDINATES TO DCD FILE AT STEP 45500 WRITING COORDINATES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45550 0 0 0 0 0 0 0 0 0 GPRESSURE: 45550 0 0 0 0 0 0 0 0 0 PRESSAVG: 45550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45550 0 0 0 0 0 0 0 0 0 ENERGY: 45550 243.3743 683.6528 305.0968 38.5102 -23103.8472 1686.0463 3.5353 0.0000 4256.5691 -15887.0625 306.7454 -15868.8580 -15867.6252 311.2138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45550 WRITING COORDINATES TO DCD FILE AT STEP 45550 WRITING COORDINATES TO RESTART FILE AT STEP 45550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45600 0 0 0 0 0 0 0 0 0 GPRESSURE: 45600 0 0 0 0 0 0 0 0 0 PRESSAVG: 45600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45600 0 0 0 0 0 0 0 0 0 ENERGY: 45600 240.4077 680.4881 315.3697 36.9221 -23218.7464 1723.1036 3.2361 0.0000 4287.5993 -15931.6199 308.9815 -15914.2595 -15910.3120 304.3771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45600 WRITING COORDINATES TO DCD FILE AT STEP 45600 WRITING COORDINATES TO RESTART FILE AT STEP 45600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45650 0 0 0 0 0 0 0 0 0 GPRESSURE: 45650 0 0 0 0 0 0 0 0 0 PRESSAVG: 45650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45650 0 0 0 0 0 0 0 0 0 ENERGY: 45650 251.9159 699.1066 306.9259 43.5302 -23177.3420 1710.3482 3.2764 0.0000 4245.3065 -15916.9323 305.9338 -15897.7486 -15902.0981 307.7072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45650 WRITING COORDINATES TO DCD FILE AT STEP 45650 WRITING COORDINATES TO RESTART FILE AT STEP 45650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45700 0 0 0 0 0 0 0 0 0 GPRESSURE: 45700 0 0 0 0 0 0 0 0 0 PRESSAVG: 45700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45700 0 0 0 0 0 0 0 0 0 ENERGY: 45700 236.8867 708.3758 305.2833 49.7467 -23180.0221 1644.4716 2.8444 0.0000 4308.3480 -15924.0655 310.4768 -15905.5965 -15906.2994 309.2837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45700 WRITING COORDINATES TO DCD FILE AT STEP 45700 WRITING COORDINATES TO RESTART FILE AT STEP 45700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45750 0 0 0 0 0 0 0 0 0 GPRESSURE: 45750 0 0 0 0 0 0 0 0 0 PRESSAVG: 45750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45750 0 0 0 0 0 0 0 0 0 ENERGY: 45750 233.2166 726.4120 316.6977 37.9569 -23065.3240 1657.8187 4.3018 0.0000 4229.9243 -15858.9960 304.8253 -15840.8068 -15842.2618 307.0703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45750 WRITING COORDINATES TO DCD FILE AT STEP 45750 WRITING COORDINATES TO RESTART FILE AT STEP 45750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45800 0 0 0 0 0 0 0 0 0 GPRESSURE: 45800 0 0 0 0 0 0 0 0 0 PRESSAVG: 45800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45800 0 0 0 0 0 0 0 0 0 ENERGY: 45800 242.9474 705.5069 295.1723 41.2260 -23075.7667 1639.2618 3.0101 0.0000 4288.5972 -15860.0450 309.0535 -15843.6355 -15836.6874 306.1531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45800 WRITING COORDINATES TO DCD FILE AT STEP 45800 WRITING COORDINATES TO RESTART FILE AT STEP 45800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45850 0 0 0 0 0 0 0 0 0 GPRESSURE: 45850 0 0 0 0 0 0 0 0 0 PRESSAVG: 45850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45850 0 0 0 0 0 0 0 0 0 ENERGY: 45850 238.4460 702.7524 311.3705 43.7853 -23160.0935 1755.5738 4.3081 0.0000 4236.6478 -15867.2096 305.3098 -15848.1151 -15852.0823 306.5229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45850 WRITING COORDINATES TO DCD FILE AT STEP 45850 WRITING COORDINATES TO RESTART FILE AT STEP 45850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45900 0 0 0 0 0 0 0 0 0 GPRESSURE: 45900 0 0 0 0 0 0 0 0 0 PRESSAVG: 45900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45900 0 0 0 0 0 0 0 0 0 ENERGY: 45900 234.2257 688.7996 293.8558 51.7336 -22935.9167 1555.8884 3.0408 0.0000 4224.0425 -15884.3304 304.4014 -15865.7804 -15868.6906 305.0723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45900 WRITING COORDINATES TO DCD FILE AT STEP 45900 WRITING COORDINATES TO RESTART FILE AT STEP 45900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45950 0 0 0 0 0 0 0 0 0 GPRESSURE: 45950 0 0 0 0 0 0 0 0 0 PRESSAVG: 45950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45950 0 0 0 0 0 0 0 0 0 ENERGY: 45950 236.9382 684.7481 300.1667 40.0716 -22937.4997 1563.1711 2.6777 0.0000 4238.9853 -15870.7410 305.4782 -15852.3979 -15854.8054 305.1372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45950 WRITING COORDINATES TO DCD FILE AT STEP 45950 WRITING COORDINATES TO RESTART FILE AT STEP 45950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46000 0 0 0 0 0 0 0 0 0 GPRESSURE: 46000 0 0 0 0 0 0 0 0 0 PRESSAVG: 46000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46000 0 0 0 0 0 0 0 0 0 TIMING: 46000 CPU: 4431.86, 0.0972312/step Wall: 4541.38, 0.0996741/step, 1.49511 hours remaining, 24964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 46000 256.8338 716.1702 294.2029 37.3446 -22932.7822 1636.2697 5.3147 0.0000 4157.2223 -15829.4241 299.5861 -15810.9441 -15814.4105 305.4462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46050 0 0 0 0 0 0 0 0 0 GPRESSURE: 46050 0 0 0 0 0 0 0 0 0 PRESSAVG: 46050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46050 0 0 0 0 0 0 0 0 0 ENERGY: 46050 222.4471 709.9149 300.2566 45.7196 -23042.0055 1663.4123 3.3292 0.0000 4215.4797 -15881.4462 303.7843 -15859.5604 -15874.1650 304.6996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46050 WRITING COORDINATES TO DCD FILE AT STEP 46050 WRITING COORDINATES TO RESTART FILE AT STEP 46050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46100 0 0 0 0 0 0 0 0 0 GPRESSURE: 46100 0 0 0 0 0 0 0 0 0 PRESSAVG: 46100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46100 0 0 0 0 0 0 0 0 0 ENERGY: 46100 235.4067 740.7378 311.9811 43.7471 -23023.2205 1612.8956 2.2531 0.0000 4281.2561 -15794.9430 308.5244 -15777.0113 -15777.9444 307.1906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46100 WRITING COORDINATES TO DCD FILE AT STEP 46100 WRITING COORDINATES TO RESTART FILE AT STEP 46100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46150 0 0 0 0 0 0 0 0 0 GPRESSURE: 46150 0 0 0 0 0 0 0 0 0 PRESSAVG: 46150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46150 0 0 0 0 0 0 0 0 0 ENERGY: 46150 241.3137 715.2754 294.4524 41.6937 -23164.0507 1716.0646 3.9542 0.0000 4391.3387 -15759.9580 316.4574 -15741.5001 -15744.0558 310.6337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46150 WRITING COORDINATES TO DCD FILE AT STEP 46150 WRITING COORDINATES TO RESTART FILE AT STEP 46150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46200 0 0 0 0 0 0 0 0 0 GPRESSURE: 46200 0 0 0 0 0 0 0 0 0 PRESSAVG: 46200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46200 0 0 0 0 0 0 0 0 0 ENERGY: 46200 244.4917 715.1999 312.6128 34.8190 -23083.1045 1673.1967 2.5767 0.0000 4300.5853 -15799.6225 309.9174 -15781.8998 -15778.8422 311.9589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46200 WRITING COORDINATES TO DCD FILE AT STEP 46200 WRITING COORDINATES TO RESTART FILE AT STEP 46200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46250 0 0 0 0 0 0 0 0 0 GPRESSURE: 46250 0 0 0 0 0 0 0 0 0 PRESSAVG: 46250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46250 0 0 0 0 0 0 0 0 0 ENERGY: 46250 227.1611 695.3399 304.6220 41.7071 -23031.5138 1559.3531 3.2183 0.0000 4313.0903 -15887.0220 310.8185 -15867.6654 -15870.5154 310.5642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46250 WRITING COORDINATES TO DCD FILE AT STEP 46250 WRITING COORDINATES TO RESTART FILE AT STEP 46250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46300 0 0 0 0 0 0 0 0 0 GPRESSURE: 46300 0 0 0 0 0 0 0 0 0 PRESSAVG: 46300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46300 0 0 0 0 0 0 0 0 0 ENERGY: 46300 252.3478 719.5596 302.6990 40.4237 -23048.1304 1647.9348 2.1964 0.0000 4236.1269 -15846.8422 305.2722 -15829.8701 -15826.0805 307.5920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46300 WRITING COORDINATES TO DCD FILE AT STEP 46300 WRITING COORDINATES TO RESTART FILE AT STEP 46300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46350 0 0 0 0 0 0 0 0 0 GPRESSURE: 46350 0 0 0 0 0 0 0 0 0 PRESSAVG: 46350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46350 0 0 0 0 0 0 0 0 0 ENERGY: 46350 215.5490 732.7407 319.2119 47.1820 -23000.0331 1573.6736 2.8364 0.0000 4304.1502 -15804.6892 310.1743 -15786.2523 -15787.2317 307.6527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46350 WRITING COORDINATES TO DCD FILE AT STEP 46350 WRITING COORDINATES TO RESTART FILE AT STEP 46350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46400 0 0 0 0 0 0 0 0 0 GPRESSURE: 46400 0 0 0 0 0 0 0 0 0 PRESSAVG: 46400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46400 0 0 0 0 0 0 0 0 0 ENERGY: 46400 251.7371 743.1306 293.8248 39.7899 -23188.6971 1747.4632 2.4440 0.0000 4259.7368 -15850.5707 306.9737 -15831.6358 -15833.4073 310.5197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46400 WRITING COORDINATES TO DCD FILE AT STEP 46400 WRITING COORDINATES TO RESTART FILE AT STEP 46400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46450 0 0 0 0 0 0 0 0 0 GPRESSURE: 46450 0 0 0 0 0 0 0 0 0 PRESSAVG: 46450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46450 0 0 0 0 0 0 0 0 0 ENERGY: 46450 247.4330 677.3684 301.9808 36.6468 -23078.8254 1632.1582 3.2866 0.0000 4264.7318 -15915.2198 307.3336 -15897.7050 -15895.8828 305.9272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46450 WRITING COORDINATES TO DCD FILE AT STEP 46450 WRITING COORDINATES TO RESTART FILE AT STEP 46450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46500 0 0 0 0 0 0 0 0 0 GPRESSURE: 46500 0 0 0 0 0 0 0 0 0 PRESSAVG: 46500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46500 0 0 0 0 0 0 0 0 0 TIMING: 46500 CPU: 4480.49, 0.0972592/step Wall: 4591.45, 0.100141/step, 1.48821 hours remaining, 25008 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 46500 209.3071 710.4512 304.9731 38.3893 -23038.6081 1632.9367 2.9610 0.0000 4290.3262 -15849.2635 309.1781 -15832.8962 -15827.0252 308.9099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 WRITING COORDINATES TO DCD FILE AT STEP 46500 WRITING COORDINATES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46550 0 0 0 0 0 0 0 0 0 GPRESSURE: 46550 0 0 0 0 0 0 0 0 0 PRESSAVG: 46550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46550 0 0 0 0 0 0 0 0 0 ENERGY: 46550 220.2067 710.4016 291.6817 34.2201 -22927.2789 1649.9679 2.1424 0.0000 4265.4722 -15753.1862 307.3870 -15736.2608 -15732.2290 307.7672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46550 WRITING COORDINATES TO DCD FILE AT STEP 46550 WRITING COORDINATES TO RESTART FILE AT STEP 46550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46600 0 0 0 0 0 0 0 0 0 GPRESSURE: 46600 0 0 0 0 0 0 0 0 0 PRESSAVG: 46600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46600 0 0 0 0 0 0 0 0 0 ENERGY: 46600 236.1258 687.1108 303.3684 45.0977 -23113.7662 1736.2576 2.2410 0.0000 4273.6116 -15829.9533 307.9735 -15812.4132 -15809.8944 308.4323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46600 WRITING COORDINATES TO DCD FILE AT STEP 46600 WRITING COORDINATES TO RESTART FILE AT STEP 46600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46650 0 0 0 0 0 0 0 0 0 GPRESSURE: 46650 0 0 0 0 0 0 0 0 0 PRESSAVG: 46650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46650 0 0 0 0 0 0 0 0 0 ENERGY: 46650 209.0736 716.4847 316.3894 42.4896 -22957.5932 1619.1798 7.1907 0.0000 4228.8305 -15817.9548 304.7464 -15799.7135 -15802.3670 305.8899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46650 WRITING 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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 47000 216.7018 713.6614 308.0546 42.9578 -22961.4913 1573.5021 6.6213 0.0000 4384.1382 -15715.8540 315.9385 -15699.6110 -15690.3964 311.8622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE AT STEP 47000 WRITING COORDINATES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47050 0 0 0 0 0 0 0 0 0 GPRESSURE: 47050 0 0 0 0 0 0 0 0 0 PRESSAVG: 47050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47050 0 0 0 0 0 0 0 0 0 ENERGY: 47050 230.2806 732.3821 308.3721 40.6737 -23133.9626 1708.8299 4.2489 0.0000 4350.6996 -15758.4758 313.5288 -15739.7078 -15740.4572 312.5717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47050 WRITING COORDINATES TO DCD FILE AT STEP 47050 WRITING COORDINATES TO RESTART FILE AT STEP 47050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47100 0 0 0 0 0 0 0 0 0 GPRESSURE: 47100 0 0 0 0 0 0 0 0 0 PRESSAVG: 47100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47100 0 0 0 0 0 0 0 0 0 ENERGY: 47100 259.7528 740.9092 298.7478 39.5867 -23141.1006 1669.7665 2.0683 0.0000 4357.0443 -15773.2249 313.9860 -15755.1056 -15753.9305 312.4179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47100 WRITING COORDINATES TO DCD FILE AT STEP 47100 WRITING COORDINATES TO RESTART FILE AT STEP 47100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47150 0 0 0 0 0 0 0 0 0 GPRESSURE: 47150 0 0 0 0 0 0 0 0 0 PRESSAVG: 47150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47150 0 0 0 0 0 0 0 0 0 ENERGY: 47150 242.0022 711.3445 307.3912 40.1158 -23180.9845 1748.1436 4.4208 0.0000 4321.8122 -15805.7542 311.4471 -15786.2133 -15789.5975 312.4535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47150 WRITING 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4251.8569 -15833.6114 306.4058 -15815.3024 -15814.2463 305.8507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47250 WRITING COORDINATES TO DCD FILE AT STEP 47250 WRITING COORDINATES TO RESTART FILE AT STEP 47250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47300 0 0 0 0 0 0 0 0 0 GPRESSURE: 47300 0 0 0 0 0 0 0 0 0 PRESSAVG: 47300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47300 0 0 0 0 0 0 0 0 0 ENERGY: 47300 241.6395 716.7502 310.8841 50.7889 -23019.1255 1605.5666 6.4724 0.0000 4225.9737 -15861.0500 304.5406 -15840.8152 -15847.8262 307.9604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47300 WRITING COORDINATES TO DCD FILE AT STEP 47300 WRITING COORDINATES TO RESTART FILE AT STEP 47300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47350 0 0 0 0 0 0 0 0 0 GPRESSURE: 47350 0 0 0 0 0 0 0 0 0 PRESSAVG: 47350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47350 0 0 0 0 0 0 0 0 0 ENERGY: 47350 225.7161 724.9381 321.0017 35.6693 -23066.8077 1658.7661 4.2621 0.0000 4249.7518 -15846.7026 306.2541 -15826.5816 -15834.1044 304.8935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47350 WRITING COORDINATES TO DCD FILE AT STEP 47350 WRITING COORDINATES TO RESTART FILE AT STEP 47350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47400 0 0 0 0 0 0 0 0 0 GPRESSURE: 47400 0 0 0 0 0 0 0 0 0 PRESSAVG: 47400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47400 0 0 0 0 0 0 0 0 0 ENERGY: 47400 217.6180 726.1700 298.9411 47.8801 -23074.9561 1594.6904 5.4436 0.0000 4380.4829 -15803.7301 315.6751 -15785.4997 -15784.8759 310.1683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47400 WRITING COORDINATES TO DCD FILE AT STEP 47400 WRITING COORDINATES TO RESTART FILE AT STEP 47400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47450 0 0 0 0 0 0 0 0 0 GPRESSURE: 47450 0 0 0 0 0 0 0 0 0 PRESSAVG: 47450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47450 0 0 0 0 0 0 0 0 0 ENERGY: 47450 222.0651 704.0717 306.4908 47.9506 -23010.4525 1646.0488 3.7626 0.0000 4197.4053 -15882.6576 302.4818 -15863.8037 -15865.1629 308.3294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47450 WRITING COORDINATES TO DCD FILE AT STEP 47450 WRITING COORDINATES TO RESTART FILE AT STEP 47450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47500 0 0 0 0 0 0 0 0 0 GPRESSURE: 47500 0 0 0 0 0 0 0 0 0 PRESSAVG: 47500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47500 0 0 0 0 0 0 0 0 0 TIMING: 47500 CPU: 4577.4, 0.0969533/step Wall: 4690.88, 0.0994/step, 1.44958 hours remaining, 25008 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 47500 218.8321 728.3008 329.9752 45.0054 -23050.1424 1602.1232 4.7915 0.0000 4295.7909 -15825.3233 309.5719 -15807.6675 -15806.2188 306.6164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 WRITING COORDINATES TO DCD FILE AT STEP 47500 WRITING COORDINATES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47550 0 0 0 0 0 0 0 0 0 GPRESSURE: 47550 0 0 0 0 0 0 0 0 0 PRESSAVG: 47550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47550 0 0 0 0 0 0 0 0 0 ENERGY: 47550 235.7036 719.8682 309.3789 41.7270 -23084.2929 1679.2430 2.4887 0.0000 4229.6739 -15866.2096 304.8072 -15848.2021 -15845.1087 309.7090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47550 WRITING COORDINATES TO DCD FILE AT STEP 47550 WRITING COORDINATES TO RESTART FILE AT STEP 47550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47600 0 0 0 0 0 0 0 0 0 GPRESSURE: 47600 0 0 0 0 0 0 0 0 0 PRESSAVG: 47600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47600 0 0 0 0 0 0 0 0 0 ENERGY: 47600 237.5104 716.5357 302.8159 39.8934 -23047.3287 1636.8499 1.9436 0.0000 4262.6052 -15849.1746 307.1804 -15832.7670 -15827.4064 304.7445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47600 WRITING COORDINATES TO DCD FILE AT STEP 47600 WRITING COORDINATES TO RESTART FILE AT STEP 47600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47650 0 0 0 0 0 0 0 0 0 GPRESSURE: 47650 0 0 0 0 0 0 0 0 0 PRESSAVG: 47650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47650 0 0 0 0 0 0 0 0 0 ENERGY: 47650 257.5204 729.1850 318.5893 42.2829 -23097.7010 1653.2959 2.2362 0.0000 4278.7299 -15815.8615 308.3424 -15796.1620 -15800.9223 308.9800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47650 WRITING COORDINATES TO DCD FILE AT STEP 47650 WRITING COORDINATES TO RESTART FILE AT STEP 47650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47700 0 0 0 0 0 0 0 0 0 GPRESSURE: 47700 0 0 0 0 0 0 0 0 0 PRESSAVG: 47700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47700 0 0 0 0 0 0 0 0 0 ENERGY: 47700 230.1133 745.0447 305.7261 45.7355 -23060.6486 1627.4984 4.8964 0.0000 4304.7639 -15796.8703 310.2185 -15776.7095 -15783.2129 310.2460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47700 WRITING COORDINATES TO DCD FILE AT STEP 47700 WRITING COORDINATES TO RESTART FILE AT STEP 47700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47750 0 0 0 0 0 0 0 0 0 GPRESSURE: 47750 0 0 0 0 0 0 0 0 0 PRESSAVG: 47750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47750 0 0 0 0 0 0 0 0 0 ENERGY: 47750 241.7865 744.3010 304.7000 46.4202 -23175.8127 1710.3745 1.3866 0.0000 4298.7450 -15828.0989 309.7847 -15809.3739 -15807.7145 312.9566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47750 WRITING COORDINATES TO DCD FILE AT STEP 47750 WRITING COORDINATES TO RESTART FILE AT STEP 47750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47800 0 0 0 0 0 0 0 0 0 GPRESSURE: 47800 0 0 0 0 0 0 0 0 0 PRESSAVG: 47800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47800 0 0 0 0 0 0 0 0 0 ENERGY: 47800 238.2337 701.2162 312.5497 37.2118 -23090.7442 1690.7107 3.8573 0.0000 4264.8542 -15842.1106 307.3424 -15823.0220 -15824.5577 310.0013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47800 WRITING COORDINATES TO DCD FILE AT STEP 47800 WRITING COORDINATES TO RESTART FILE AT STEP 47800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47850 0 0 0 0 0 0 0 0 0 GPRESSURE: 47850 0 0 0 0 0 0 0 0 0 PRESSAVG: 47850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47850 0 0 0 0 0 0 0 0 0 ENERGY: 47850 233.9104 722.4856 322.7382 43.4455 -23120.1571 1708.4694 1.8883 0.0000 4301.8615 -15785.3582 310.0093 -15768.1418 -15763.5777 309.5989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47850 WRITING COORDINATES TO DCD FILE AT STEP 47850 WRITING COORDINATES TO RESTART FILE AT STEP 47850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47900 0 0 0 0 0 0 0 0 0 GPRESSURE: 47900 0 0 0 0 0 0 0 0 0 PRESSAVG: 47900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47900 0 0 0 0 0 0 0 0 0 ENERGY: 47900 236.9974 732.6914 314.4546 38.0873 -23015.5490 1594.2892 5.2607 0.0000 4314.9403 -15778.8282 310.9518 -15762.3086 -15756.1107 308.8696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47900 WRITING COORDINATES TO DCD FILE AT STEP 47900 WRITING COORDINATES TO RESTART FILE AT STEP 47900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47950 0 0 0 0 0 0 0 0 0 GPRESSURE: 47950 0 0 0 0 0 0 0 0 0 PRESSAVG: 47950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47950 0 0 0 0 0 0 0 0 0 ENERGY: 47950 200.9185 741.2824 313.9775 36.3100 -23106.4553 1714.4365 3.8246 0.0000 4394.6388 -15701.0669 316.6952 -15683.7730 -15681.1237 312.7357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47950 WRITING COORDINATES TO DCD FILE AT STEP 47950 WRITING COORDINATES TO RESTART FILE AT STEP 47950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48000 0 0 0 0 0 0 0 0 0 GPRESSURE: 48000 0 0 0 0 0 0 0 0 0 PRESSAVG: 48000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48000 0 0 0 0 0 0 0 0 0 TIMING: 48000 CPU: 4625.99, 0.0971752/step Wall: 4740.72, 0.0996881/step, 1.43994 hours remaining, 25008 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 48000 242.9116 725.5866 310.7414 39.9841 -22909.9828 1559.0762 4.3677 0.0000 4387.9861 -15639.3290 316.2158 -15622.8146 -15615.1565 313.3111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 WRITING COORDINATES TO DCD FILE AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48050 0 0 0 0 0 0 0 0 0 GPRESSURE: 48050 0 0 0 0 0 0 0 0 0 PRESSAVG: 48050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48050 0 0 0 0 0 0 0 0 0 ENERGY: 48050 249.5034 729.1713 299.0176 35.1281 -22947.6619 1640.6623 4.1475 0.0000 4319.5113 -15670.5203 311.2813 -15651.3935 -15653.9486 312.3663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48050 WRITING COORDINATES TO DCD FILE AT STEP 48050 WRITING COORDINATES TO RESTART FILE AT STEP 48050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48100 0 0 0 0 0 0 0 0 0 GPRESSURE: 48100 0 0 0 0 0 0 0 0 0 PRESSAVG: 48100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48100 0 0 0 0 0 0 0 0 0 ENERGY: 48100 231.7380 731.6105 297.4786 38.0969 -22809.3742 1532.5098 7.6040 0.0000 4333.1627 -15637.1736 312.2650 -15618.8476 -15617.4220 311.2366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48100 WRITING COORDINATES TO DCD FILE AT STEP 48100 WRITING COORDINATES TO RESTART FILE AT STEP 48100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48150 0 0 0 0 0 0 0 0 0 GPRESSURE: 48150 0 0 0 0 0 0 0 0 0 PRESSAVG: 48150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48150 0 0 0 0 0 0 0 0 0 ENERGY: 48150 222.1059 698.0197 305.5795 46.1095 -22907.7447 1567.6171 3.2105 0.0000 4370.0926 -15695.0099 314.9263 -15678.6681 -15670.9372 311.2706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48150 WRITING 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4356.9398 -15763.6243 313.9785 -15746.6251 -15742.3613 310.6783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48250 WRITING COORDINATES TO DCD FILE AT STEP 48250 WRITING COORDINATES TO RESTART FILE AT STEP 48250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48300 0 0 0 0 0 0 0 0 0 GPRESSURE: 48300 0 0 0 0 0 0 0 0 0 PRESSAVG: 48300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48300 0 0 0 0 0 0 0 0 0 ENERGY: 48300 233.1733 696.7714 300.8679 39.3961 -23042.1562 1692.1837 3.2717 0.0000 4440.4748 -15636.0173 319.9984 -15619.9728 -15613.1600 311.9229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48300 WRITING COORDINATES TO DCD FILE AT STEP 48300 WRITING COORDINATES TO RESTART FILE AT STEP 48300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48350 0 0 0 0 0 0 0 0 0 GPRESSURE: 48350 0 0 0 0 0 0 0 0 0 PRESSAVG: 48350 0 0 0 0 0 0 0 0 0 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RESTART VELOCITIES PRESSURE: 48450 0 0 0 0 0 0 0 0 0 GPRESSURE: 48450 0 0 0 0 0 0 0 0 0 PRESSAVG: 48450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48450 0 0 0 0 0 0 0 0 0 ENERGY: 48450 248.0164 754.9496 303.7310 46.6197 -22932.5822 1612.1960 3.9832 0.0000 4293.8574 -15669.2290 309.4325 -15651.7210 -15647.9336 313.1213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48450 WRITING COORDINATES TO DCD FILE AT STEP 48450 WRITING COORDINATES TO RESTART FILE AT STEP 48450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48500 0 0 0 0 0 0 0 0 0 GPRESSURE: 48500 0 0 0 0 0 0 0 0 0 PRESSAVG: 48500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48500 0 0 0 0 0 0 0 0 0 TIMING: 48500 CPU: 4674.26, 0.0965433/step Wall: 4790.54, 0.0996463/step, 1.4255 hours remaining, 25008 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 48500 240.0153 699.7809 301.4633 50.4595 -22990.2886 1625.4940 4.4330 0.0000 4346.7483 -15721.8942 313.2441 -15703.7113 -15704.9176 309.0377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500 WRITING COORDINATES TO DCD FILE AT STEP 48500 WRITING COORDINATES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48550 0 0 0 0 0 0 0 0 0 GPRESSURE: 48550 0 0 0 0 0 0 0 0 0 PRESSAVG: 48550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48550 0 0 0 0 0 0 0 0 0 ENERGY: 48550 217.2111 715.3213 309.8629 50.3971 -23037.3032 1672.5837 4.9690 0.0000 4273.4460 -15793.5122 307.9616 -15774.5850 -15777.6855 307.8883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48550 WRITING COORDINATES TO DCD FILE AT STEP 48550 WRITING COORDINATES TO RESTART FILE AT STEP 48550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48600 0 0 0 0 0 0 0 0 0 GPRESSURE: 48600 0 0 0 0 0 0 0 0 0 PRESSAVG: 48600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48600 0 0 0 0 0 0 0 0 0 ENERGY: 48600 247.4528 729.1612 306.3381 37.3606 -23119.6541 1702.7305 6.6288 0.0000 4209.4503 -15880.5318 303.3498 -15863.6409 -15859.1361 305.5490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48600 WRITING COORDINATES TO DCD FILE AT STEP 48600 WRITING COORDINATES TO RESTART FILE AT STEP 48600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48650 0 0 0 0 0 0 0 0 0 GPRESSURE: 48650 0 0 0 0 0 0 0 0 0 PRESSAVG: 48650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48650 0 0 0 0 0 0 0 0 0 ENERGY: 48650 239.3016 687.1396 299.3051 31.4589 -23186.7109 1774.1548 3.7814 0.0000 4281.4129 -15870.1566 308.5357 -15850.1519 -15858.5427 306.9567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48650 WRITING COORDINATES TO DCD FILE AT STEP 48650 WRITING COORDINATES TO RESTART FILE AT STEP 48650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48700 0 0 0 0 0 0 0 0 0 GPRESSURE: 48700 0 0 0 0 0 0 0 0 0 PRESSAVG: 48700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48700 0 0 0 0 0 0 0 0 0 ENERGY: 48700 220.7739 714.4261 314.0549 45.8150 -22890.7166 1575.7356 6.1856 0.0000 4149.5741 -15864.1515 299.0349 -15845.5106 -15849.3687 305.2933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48700 WRITING COORDINATES TO DCD FILE AT STEP 48700 WRITING COORDINATES TO RESTART FILE AT STEP 48700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48750 0 0 0 0 0 0 0 0 0 GPRESSURE: 48750 0 0 0 0 0 0 0 0 0 PRESSAVG: 48750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48750 0 0 0 0 0 0 0 0 0 ENERGY: 48750 218.1137 726.3481 306.2444 45.7217 -23040.1363 1701.8158 1.8913 0.0000 4234.3694 -15805.6318 305.1456 -15788.6179 -15784.5907 303.5931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48750 WRITING COORDINATES TO DCD FILE AT STEP 48750 WRITING COORDINATES TO RESTART FILE AT STEP 48750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48800 0 0 0 0 0 0 0 0 0 GPRESSURE: 48800 0 0 0 0 0 0 0 0 0 PRESSAVG: 48800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48800 0 0 0 0 0 0 0 0 0 ENERGY: 48800 255.2297 739.1981 332.0839 45.8498 -23058.7097 1624.6201 3.9956 0.0000 4274.3242 -15783.4083 308.0249 -15764.7818 -15765.0008 308.4139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48800 WRITING COORDINATES TO DCD FILE AT STEP 48800 WRITING COORDINATES TO RESTART FILE AT STEP 48800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48850 0 0 0 0 0 0 0 0 0 GPRESSURE: 48850 0 0 0 0 0 0 0 0 0 PRESSAVG: 48850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48850 0 0 0 0 0 0 0 0 0 ENERGY: 48850 257.5203 740.8743 313.4879 38.3300 -23224.7238 1762.2489 3.4211 0.0000 4320.9434 -15787.8979 311.3845 -15768.3166 -15771.2798 310.6210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48850 WRITING COORDINATES TO DCD FILE AT STEP 48850 WRITING COORDINATES TO RESTART FILE AT STEP 48850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48900 0 0 0 0 0 0 0 0 0 GPRESSURE: 48900 0 0 0 0 0 0 0 0 0 PRESSAVG: 48900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48900 0 0 0 0 0 0 0 0 0 ENERGY: 48900 264.1255 720.0616 302.3612 44.9733 -23175.5292 1702.6371 3.6885 0.0000 4308.3552 -15829.3270 310.4773 -15811.3197 -15808.8720 311.3407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48900 WRITING COORDINATES TO DCD FILE AT STEP 48900 WRITING COORDINATES TO RESTART FILE AT STEP 48900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48950 0 0 0 0 0 0 0 0 0 GPRESSURE: 48950 0 0 0 0 0 0 0 0 0 PRESSAVG: 48950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48950 0 0 0 0 0 0 0 0 0 ENERGY: 48950 225.6889 701.5450 298.2764 48.0243 -23061.8373 1670.6862 1.5853 0.0000 4259.0816 -15856.9495 306.9264 -15838.3043 -15838.8881 308.2251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48950 WRITING COORDINATES TO DCD FILE AT STEP 48950 WRITING COORDINATES TO RESTART FILE AT STEP 48950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49000 0 0 0 0 0 0 0 0 0 GPRESSURE: 49000 0 0 0 0 0 0 0 0 0 PRESSAVG: 49000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49000 0 0 0 0 0 0 0 0 0 TIMING: 49000 CPU: 4722.64, 0.0967593/step Wall: 4840.15, 0.0992126/step, 1.40551 hours remaining, 25008 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 49000 237.1112 748.1582 312.8686 44.4868 -22999.2075 1602.1482 6.1519 0.0000 4177.7138 -15870.5688 301.0628 -15851.0843 -15854.9624 304.3805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE AT STEP 49000 WRITING COORDINATES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49050 0 0 0 0 0 0 0 0 0 GPRESSURE: 49050 0 0 0 0 0 0 0 0 0 PRESSAVG: 49050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49050 0 0 0 0 0 0 0 0 0 ENERGY: 49050 236.1442 717.9308 301.0689 35.1215 -23040.8840 1649.6173 4.9659 0.0000 4272.2265 -15823.8089 307.8737 -15805.8421 -15804.0180 306.2274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49050 WRITING COORDINATES TO DCD FILE AT STEP 49050 WRITING COORDINATES TO RESTART FILE AT STEP 49050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49100 0 0 0 0 0 0 0 0 0 GPRESSURE: 49100 0 0 0 0 0 0 0 0 0 PRESSAVG: 49100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49100 0 0 0 0 0 0 0 0 0 ENERGY: 49100 239.5998 752.5885 295.8888 47.9429 -23125.4316 1670.7925 2.6468 0.0000 4290.0959 -15825.8763 309.1615 -15804.9229 -15811.9598 308.5877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49100 WRITING COORDINATES TO DCD FILE AT STEP 49100 WRITING COORDINATES TO RESTART FILE AT STEP 49100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49150 0 0 0 0 0 0 0 0 0 GPRESSURE: 49150 0 0 0 0 0 0 0 0 0 PRESSAVG: 49150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49150 0 0 0 0 0 0 0 0 0 ENERGY: 49150 247.7302 744.2299 292.2911 42.8060 -23065.2059 1610.3645 3.8923 0.0000 4323.2071 -15800.6848 311.5476 -15783.2841 -15777.1879 311.9732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49150 WRITING COORDINATES TO DCD FILE AT STEP 49150 WRITING COORDINATES TO RESTART FILE AT STEP 49150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49200 0 0 0 0 0 0 0 0 0 GPRESSURE: 49200 0 0 0 0 0 0 0 0 0 PRESSAVG: 49200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49200 0 0 0 0 0 0 0 0 0 ENERGY: 49200 218.3287 786.0252 300.7726 51.9129 -23101.4532 1717.0663 7.5739 0.0000 4266.4559 -15753.3176 307.4579 -15734.3574 -15735.8576 309.3287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49200 WRITING COORDINATES TO DCD FILE AT STEP 49200 WRITING COORDINATES TO RESTART FILE AT STEP 49200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49250 0 0 0 0 0 0 0 0 0 GPRESSURE: 49250 0 0 0 0 0 0 0 0 0 PRESSAVG: 49250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49250 0 0 0 0 0 0 0 0 0 ENERGY: 49250 226.5769 769.5468 313.0742 46.6979 -23010.9940 1689.2352 6.9452 0.0000 4199.9851 -15758.9328 302.6677 -15739.9731 -15739.8785 308.9020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49250 WRITING COORDINATES TO DCD FILE AT STEP 49250 WRITING COORDINATES TO RESTART FILE AT STEP 49250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49300 0 0 0 0 0 0 0 0 0 GPRESSURE: 49300 0 0 0 0 0 0 0 0 0 PRESSAVG: 49300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49300 0 0 0 0 0 0 0 0 0 ENERGY: 49300 229.9530 755.8672 293.5784 35.6397 -23003.4634 1636.5166 7.2206 0.0000 4228.6026 -15816.0851 304.7300 -15796.9259 -15796.8252 307.6229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49300 WRITING COORDINATES TO DCD FILE AT STEP 49300 WRITING COORDINATES TO RESTART FILE AT STEP 49300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49350 0 0 0 0 0 0 0 0 0 GPRESSURE: 49350 0 0 0 0 0 0 0 0 0 PRESSAVG: 49350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49350 0 0 0 0 0 0 0 0 0 ENERGY: 49350 242.7420 756.5291 293.3277 42.8388 -22982.9442 1557.1699 4.0350 0.0000 4289.4452 -15796.8563 309.1146 -15777.6157 -15778.3871 310.5774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49350 WRITING COORDINATES TO DCD FILE AT STEP 49350 WRITING COORDINATES TO RESTART FILE AT STEP 49350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49400 0 0 0 0 0 0 0 0 0 GPRESSURE: 49400 0 0 0 0 0 0 0 0 0 PRESSAVG: 49400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49400 0 0 0 0 0 0 0 0 0 ENERGY: 49400 262.0689 737.0436 318.3111 38.5303 -23000.4739 1606.6964 7.6731 0.0000 4288.3923 -15741.7582 309.0387 -15723.6116 -15720.0368 309.4283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49400 WRITING COORDINATES TO DCD FILE AT STEP 49400 WRITING COORDINATES TO RESTART FILE AT STEP 49400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49450 0 0 0 0 0 0 0 0 0 GPRESSURE: 49450 0 0 0 0 0 0 0 0 0 PRESSAVG: 49450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49450 0 0 0 0 0 0 0 0 0 ENERGY: 49450 244.9122 744.4719 309.3350 36.8522 -22965.4596 1569.0372 2.8684 0.0000 4313.3148 -15744.6678 310.8347 -15728.3006 -15718.1446 309.6096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49450 WRITING COORDINATES TO DCD FILE AT STEP 49450 WRITING COORDINATES TO RESTART FILE AT STEP 49450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49500 0 0 0 0 0 0 0 0 0 GPRESSURE: 49500 0 0 0 0 0 0 0 0 0 PRESSAVG: 49500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49500 0 0 0 0 0 0 0 0 0 TIMING: 49500 CPU: 4770.99, 0.0966933/step Wall: 4889.56, 0.098818/step, 1.3862 hours remaining, 25008 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 49500 242.2621 715.9048 300.1259 43.1214 -22944.6370 1590.4731 3.4492 0.0000 4316.0918 -15733.2086 311.0348 -15714.1467 -15714.3869 309.7932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 WRITING COORDINATES TO DCD FILE AT STEP 49500 WRITING COORDINATES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49550 0 0 0 0 0 0 0 0 0 GPRESSURE: 49550 0 0 0 0 0 0 0 0 0 PRESSAVG: 49550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49550 0 0 0 0 0 0 0 0 0 ENERGY: 49550 235.4141 717.3506 313.1679 34.7508 -23017.2808 1711.6578 3.0674 0.0000 4263.0500 -15738.8223 307.2124 -15719.8178 -15719.5896 312.0566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49550 WRITING COORDINATES TO DCD FILE AT STEP 49550 WRITING COORDINATES TO RESTART FILE AT STEP 49550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49600 0 0 0 0 0 0 0 0 0 GPRESSURE: 49600 0 0 0 0 0 0 0 0 0 PRESSAVG: 49600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49600 0 0 0 0 0 0 0 0 0 ENERGY: 49600 230.7425 698.1585 300.0961 37.9523 -22998.4904 1699.2890 2.9722 0.0000 4252.4480 -15776.8318 306.4484 -15760.3074 -15751.7088 309.6868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49600 WRITING COORDINATES TO DCD FILE AT STEP 49600 WRITING COORDINATES TO RESTART FILE AT STEP 49600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49650 0 0 0 0 0 0 0 0 0 GPRESSURE: 49650 0 0 0 0 0 0 0 0 0 PRESSAVG: 49650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49650 0 0 0 0 0 0 0 0 0 ENERGY: 49650 259.0804 711.7921 299.3891 41.5603 -23067.0653 1691.8656 7.1351 0.0000 4246.4384 -15809.8044 306.0153 -15792.3540 -15788.2015 308.4102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49650 WRITING 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RESTART VELOCITIES PRESSURE: 49950 0 0 0 0 0 0 0 0 0 GPRESSURE: 49950 0 0 0 0 0 0 0 0 0 PRESSAVG: 49950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49950 0 0 0 0 0 0 0 0 0 ENERGY: 49950 232.1146 713.9650 311.4134 44.6691 -23068.6714 1646.4230 2.9484 0.0000 4262.6664 -15854.4715 307.1848 -15831.9534 -15846.2500 307.8782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49950 WRITING COORDINATES TO DCD FILE AT STEP 49950 WRITING COORDINATES TO RESTART FILE AT STEP 49950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50000 0 0 0 0 0 0 0 0 0 GPRESSURE: 50000 0 0 0 0 0 0 0 0 0 PRESSAVG: 50000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50000 0 0 0 0 0 0 0 0 0 TIMING: 50000 CPU: 4819.41, 0.0968413/step Wall: 4939.2, 0.0992815/step, 1.37891 hours remaining, 25068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 50000 240.0410 718.0155 311.4612 49.1218 -23134.7840 1668.8191 4.9657 0.0000 4290.1205 -15852.2391 309.1632 -15835.9920 -15826.9862 307.7326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50050 0 0 0 0 0 0 0 0 0 GPRESSURE: 50050 0 0 0 0 0 0 0 0 0 PRESSAVG: 50050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50050 0 0 0 0 0 0 0 0 0 ENERGY: 50050 268.6665 727.6224 325.8611 39.7253 -22993.1081 1622.0829 4.2353 0.0000 4233.2649 -15771.6497 305.0660 -15752.4453 -15753.8711 310.3354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50050 WRITING COORDINATES TO DCD FILE AT STEP 50050 WRITING COORDINATES TO RESTART FILE AT STEP 50050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50100 0 0 0 0 0 0 0 0 0 GPRESSURE: 50100 0 0 0 0 0 0 0 0 0 PRESSAVG: 50100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50100 0 0 0 0 0 0 0 0 0 ENERGY: 50100 257.5485 729.0922 331.5497 39.1715 -22925.0501 1594.9326 1.9867 0.0000 4248.2859 -15722.4829 306.1485 -15704.3561 -15703.3954 308.2619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50100 WRITING COORDINATES TO DCD FILE AT STEP 50100 WRITING COORDINATES TO RESTART FILE AT STEP 50100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50150 0 0 0 0 0 0 0 0 0 GPRESSURE: 50150 0 0 0 0 0 0 0 0 0 PRESSAVG: 50150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50150 0 0 0 0 0 0 0 0 0 ENERGY: 50150 238.9172 724.6245 309.2797 45.8140 -23014.0174 1656.9201 5.3434 0.0000 4279.5073 -15753.6112 308.3984 -15736.0617 -15732.8687 306.8232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50150 WRITING COORDINATES TO DCD FILE AT STEP 50150 WRITING COORDINATES TO RESTART FILE AT STEP 50150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50200 0 0 0 0 0 0 0 0 0 GPRESSURE: 50200 0 0 0 0 0 0 0 0 0 PRESSAVG: 50200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50200 0 0 0 0 0 0 0 0 0 ENERGY: 50200 253.7605 748.4986 300.7805 45.0170 -23103.0717 1688.0932 2.5768 0.0000 4263.2759 -15801.0692 307.2287 -15783.2167 -15779.2031 308.3699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50200 WRITING COORDINATES TO DCD FILE AT STEP 50200 WRITING COORDINATES TO RESTART FILE AT STEP 50200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50250 0 0 0 0 0 0 0 0 0 GPRESSURE: 50250 0 0 0 0 0 0 0 0 0 PRESSAVG: 50250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50250 0 0 0 0 0 0 0 0 0 ENERGY: 50250 245.3059 714.2169 321.1372 40.1788 -23074.2129 1729.2070 4.3659 0.0000 4197.0229 -15822.7783 302.4542 -15802.7732 -15808.0100 306.3074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50250 WRITING COORDINATES TO DCD FILE AT STEP 50250 WRITING COORDINATES TO RESTART FILE AT STEP 50250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50300 0 0 0 0 0 0 0 0 0 GPRESSURE: 50300 0 0 0 0 0 0 0 0 0 PRESSAVG: 50300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50300 0 0 0 0 0 0 0 0 0 ENERGY: 50300 221.9716 721.1505 305.9936 45.9009 -23111.1400 1651.4354 3.5279 0.0000 4246.5474 -15914.6126 306.0232 -15896.7225 -15893.7428 306.1695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50300 WRITING COORDINATES TO DCD FILE AT STEP 50300 WRITING COORDINATES TO RESTART FILE AT STEP 50300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50350 0 0 0 0 0 0 0 0 0 GPRESSURE: 50350 0 0 0 0 0 0 0 0 0 PRESSAVG: 50350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50350 0 0 0 0 0 0 0 0 0 ENERGY: 50350 226.1474 735.5391 310.1963 41.5212 -23153.0511 1706.4941 4.3766 0.0000 4314.8011 -15813.9753 310.9418 -15797.5446 -15790.0240 308.9393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50350 WRITING COORDINATES TO DCD FILE AT STEP 50350 WRITING COORDINATES TO RESTART FILE AT STEP 50350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50400 0 0 0 0 0 0 0 0 0 GPRESSURE: 50400 0 0 0 0 0 0 0 0 0 PRESSAVG: 50400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50400 0 0 0 0 0 0 0 0 0 ENERGY: 50400 216.9193 718.4588 313.5017 46.8808 -23139.4097 1791.2755 2.4976 0.0000 4236.6606 -15813.2155 305.3107 -15794.2463 -15794.5314 310.6998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50400 WRITING COORDINATES TO DCD FILE AT STEP 50400 WRITING COORDINATES TO RESTART FILE AT STEP 50400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50450 0 0 0 0 0 0 0 0 0 GPRESSURE: 50450 0 0 0 0 0 0 0 0 0 PRESSAVG: 50450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50450 0 0 0 0 0 0 0 0 0 ENERGY: 50450 216.5168 728.7571 317.3599 52.2470 -23152.0339 1743.1005 1.4398 0.0000 4304.5073 -15788.1054 310.2000 -15767.7958 -15771.9418 311.1159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50450 WRITING COORDINATES TO DCD FILE AT STEP 50450 WRITING COORDINATES TO RESTART FILE AT STEP 50450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50500 0 0 0 0 0 0 0 0 0 GPRESSURE: 50500 0 0 0 0 0 0 0 0 0 PRESSAVG: 50500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50500 0 0 0 0 0 0 0 0 0 TIMING: 50500 CPU: 4867.8, 0.0967793/step Wall: 4989.12, 0.0998414/step, 1.37282 hours remaining, 25068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 50500 244.1086 691.4438 300.9732 43.0404 -23086.3105 1692.1818 1.7845 0.0000 4324.4160 -15788.3623 311.6347 -15771.1810 -15765.6315 311.2575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 WRITING COORDINATES TO DCD FILE AT STEP 50500 WRITING COORDINATES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50550 0 0 0 0 0 0 0 0 0 GPRESSURE: 50550 0 0 0 0 0 0 0 0 0 PRESSAVG: 50550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50550 0 0 0 0 0 0 0 0 0 ENERGY: 50550 246.5204 692.5444 292.8882 37.0151 -23036.6578 1726.1457 3.9082 0.0000 4319.7467 -15717.8891 311.2982 -15700.5013 -15697.9801 309.2868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50550 WRITING COORDINATES TO DCD FILE AT STEP 50550 WRITING COORDINATES TO RESTART FILE AT STEP 50550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50600 0 0 0 0 0 0 0 0 0 GPRESSURE: 50600 0 0 0 0 0 0 0 0 0 PRESSAVG: 50600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50600 0 0 0 0 0 0 0 0 0 ENERGY: 50600 231.1953 714.3853 302.1137 51.5232 -23002.1519 1678.1269 4.8585 0.0000 4328.3718 -15691.5772 311.9198 -15670.8442 -15679.3500 310.7592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50600 WRITING COORDINATES TO DCD FILE AT STEP 50600 WRITING COORDINATES TO RESTART FILE AT STEP 50600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50650 0 0 0 0 0 0 0 0 0 GPRESSURE: 50650 0 0 0 0 0 0 0 0 0 PRESSAVG: 50650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50650 0 0 0 0 0 0 0 0 0 ENERGY: 50650 243.9654 718.3422 311.2550 40.0531 -23119.6515 1744.4509 2.0282 0.0000 4259.0190 -15800.5375 306.9219 -15783.1344 -15779.1346 308.0739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50650 WRITING COORDINATES TO DCD FILE AT STEP 50650 WRITING COORDINATES TO RESTART FILE AT STEP 50650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50700 0 0 0 0 0 0 0 0 0 GPRESSURE: 50700 0 0 0 0 0 0 0 0 0 PRESSAVG: 50700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50700 0 0 0 0 0 0 0 0 0 ENERGY: 50700 215.3750 730.3952 308.1261 46.1446 -22977.6010 1645.1286 1.3230 0.0000 4251.4115 -15779.6971 306.3737 -15760.1776 -15763.3633 308.4106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50700 WRITING COORDINATES TO DCD FILE AT STEP 50700 WRITING COORDINATES TO RESTART FILE AT STEP 50700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50750 0 0 0 0 0 0 0 0 0 GPRESSURE: 50750 0 0 0 0 0 0 0 0 0 PRESSAVG: 50750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50750 0 0 0 0 0 0 0 0 0 ENERGY: 50750 226.2553 700.6251 312.3111 37.2229 -22994.1897 1561.2990 4.4430 0.0000 4299.6121 -15852.4212 309.8472 -15835.0821 -15831.1379 307.3551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50750 WRITING COORDINATES TO DCD FILE AT STEP 50750 WRITING COORDINATES TO RESTART FILE AT STEP 50750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50800 0 0 0 0 0 0 0 0 0 GPRESSURE: 50800 0 0 0 0 0 0 0 0 0 PRESSAVG: 50800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50800 0 0 0 0 0 0 0 0 0 ENERGY: 50800 237.6433 701.7224 301.1642 47.1693 -23063.5571 1661.5749 3.1828 0.0000 4280.2183 -15830.8820 308.4496 -15812.8175 -15812.7575 309.6473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50800 WRITING COORDINATES TO DCD FILE AT STEP 50800 WRITING COORDINATES TO RESTART FILE AT STEP 50800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50850 0 0 0 0 0 0 0 0 0 GPRESSURE: 50850 0 0 0 0 0 0 0 0 0 PRESSAVG: 50850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50850 0 0 0 0 0 0 0 0 0 ENERGY: 50850 229.2991 717.6000 308.8783 34.2312 -23174.2184 1778.8299 2.9263 0.0000 4392.2873 -15710.1665 316.5258 -15692.4179 -15691.3559 310.8805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50850 WRITING COORDINATES TO DCD FILE AT STEP 50850 WRITING COORDINATES TO RESTART FILE AT STEP 50850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50900 0 0 0 0 0 0 0 0 0 GPRESSURE: 50900 0 0 0 0 0 0 0 0 0 PRESSAVG: 50900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50900 0 0 0 0 0 0 0 0 0 ENERGY: 50900 233.2144 702.4847 300.3469 36.4628 -22935.3839 1652.9512 3.9453 0.0000 4298.9589 -15707.0197 309.8002 -15688.0792 -15690.3302 311.3919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50900 WRITING COORDINATES TO DCD FILE AT STEP 50900 WRITING COORDINATES TO RESTART FILE AT STEP 50900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50950 0 0 0 0 0 0 0 0 0 GPRESSURE: 50950 0 0 0 0 0 0 0 0 0 PRESSAVG: 50950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50950 0 0 0 0 0 0 0 0 0 ENERGY: 50950 241.5384 739.9684 316.0013 52.4727 -22997.7558 1634.4689 2.4327 0.0000 4354.5686 -15656.3047 313.8076 -15639.7854 -15632.5644 312.3510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50950 WRITING COORDINATES TO DCD FILE AT STEP 50950 WRITING COORDINATES TO RESTART FILE AT STEP 50950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51000 0 0 0 0 0 0 0 0 0 GPRESSURE: 51000 0 0 0 0 0 0 0 0 0 PRESSAVG: 51000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51000 0 0 0 0 0 0 0 0 0 TIMING: 51000 CPU: 4916.12, 0.0966473/step Wall: 5038.55, 0.0988624/step, 1.34563 hours remaining, 25068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 51000 209.3630 736.4435 316.1120 37.0981 -22975.9646 1649.5666 4.3434 0.0000 4369.8490 -15653.1889 314.9088 -15634.6578 -15634.3602 313.0321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 WRITING COORDINATES TO DCD FILE AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51050 0 0 0 0 0 0 0 0 0 GPRESSURE: 51050 0 0 0 0 0 0 0 0 0 PRESSAVG: 51050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51050 0 0 0 0 0 0 0 0 0 ENERGY: 51050 248.0783 722.7676 305.5404 37.0046 -22874.2007 1507.2845 5.5904 0.0000 4329.5019 -15718.4330 312.0012 -15699.4554 -15700.7848 311.0435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51050 WRITING COORDINATES TO DCD FILE AT STEP 51050 WRITING COORDINATES TO RESTART FILE AT STEP 51050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51100 0 0 0 0 0 0 0 0 0 GPRESSURE: 51100 0 0 0 0 0 0 0 0 0 PRESSAVG: 51100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51100 0 0 0 0 0 0 0 0 0 ENERGY: 51100 244.3444 726.7366 319.9782 42.2505 -22960.8226 1654.5045 4.2550 0.0000 4343.4221 -15625.3313 313.0044 -15608.8724 -15602.5364 311.7194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51100 WRITING COORDINATES TO DCD FILE AT STEP 51100 WRITING COORDINATES TO RESTART FILE AT STEP 51100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51150 0 0 0 0 0 0 0 0 0 GPRESSURE: 51150 0 0 0 0 0 0 0 0 0 PRESSAVG: 51150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51150 0 0 0 0 0 0 0 0 0 ENERGY: 51150 230.9761 694.0580 322.3491 34.5869 -23005.7643 1677.3839 2.7533 0.0000 4311.9352 -15731.7217 310.7353 -15711.3758 -15718.6569 311.9309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51150 WRITING COORDINATES TO DCD FILE AT STEP 51150 WRITING COORDINATES TO RESTART FILE AT STEP 51150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51200 0 0 0 0 0 0 0 0 0 GPRESSURE: 51200 0 0 0 0 0 0 0 0 0 PRESSAVG: 51200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51200 0 0 0 0 0 0 0 0 0 ENERGY: 51200 245.9048 704.0979 313.4017 42.8553 -23033.1614 1695.5181 4.0838 0.0000 4306.5138 -15720.7859 310.3446 -15699.6321 -15710.6383 311.1849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51200 WRITING COORDINATES TO DCD FILE AT STEP 51200 WRITING COORDINATES TO RESTART FILE AT STEP 51200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51250 0 0 0 0 0 0 0 0 0 GPRESSURE: 51250 0 0 0 0 0 0 0 0 0 PRESSAVG: 51250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51250 0 0 0 0 0 0 0 0 0 ENERGY: 51250 242.9412 725.5737 295.1293 46.9557 -23010.8988 1633.6574 1.7084 0.0000 4319.9439 -15744.9894 311.3124 -15728.1898 -15722.7407 310.8789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51250 WRITING COORDINATES TO DCD FILE AT STEP 51250 WRITING COORDINATES TO RESTART FILE AT STEP 51250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51300 0 0 0 0 0 0 0 0 0 GPRESSURE: 51300 0 0 0 0 0 0 0 0 0 PRESSAVG: 51300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51300 0 0 0 0 0 0 0 0 0 ENERGY: 51300 238.9155 714.3370 303.5395 39.9131 -23153.9023 1757.3853 2.4676 0.0000 4328.8107 -15768.5335 311.9514 -15751.6333 -15745.3460 310.2077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51300 WRITING COORDINATES TO DCD FILE AT STEP 51300 WRITING COORDINATES TO RESTART FILE AT STEP 51300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51350 0 0 0 0 0 0 0 0 0 GPRESSURE: 51350 0 0 0 0 0 0 0 0 0 PRESSAVG: 51350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51350 0 0 0 0 0 0 0 0 0 ENERGY: 51350 235.7526 751.5022 304.3827 43.2306 -23111.0027 1725.3272 3.2901 0.0000 4282.2937 -15765.2237 308.5992 -15748.3447 -15742.5185 309.5887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51350 WRITING COORDINATES TO DCD FILE AT STEP 51350 WRITING COORDINATES TO RESTART FILE AT STEP 51350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51400 0 0 0 0 0 0 0 0 0 GPRESSURE: 51400 0 0 0 0 0 0 0 0 0 PRESSAVG: 51400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51400 0 0 0 0 0 0 0 0 0 ENERGY: 51400 246.4987 702.6750 292.3150 40.5771 -23137.1647 1691.4774 3.3251 0.0000 4338.8895 -15821.4068 312.6777 -15804.7199 -15798.6094 310.4876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51400 WRITING COORDINATES TO DCD FILE AT STEP 51400 WRITING COORDINATES TO RESTART FILE AT STEP 51400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51450 0 0 0 0 0 0 0 0 0 GPRESSURE: 51450 0 0 0 0 0 0 0 0 0 PRESSAVG: 51450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51450 0 0 0 0 0 0 0 0 0 ENERGY: 51450 219.5223 710.8336 304.0855 39.8625 -22939.8986 1529.5882 4.9843 0.0000 4314.7272 -15816.2950 310.9365 -15797.6983 -15801.3240 307.9692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51450 WRITING COORDINATES TO DCD FILE AT STEP 51450 WRITING COORDINATES TO RESTART FILE AT STEP 51450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51500 0 0 0 0 0 0 0 0 0 GPRESSURE: 51500 0 0 0 0 0 0 0 0 0 PRESSAVG: 51500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51500 0 0 0 0 0 0 0 0 0 TIMING: 51500 CPU: 4964.32, 0.0963933/step Wall: 5087.95, 0.0987939/step, 1.33097 hours remaining, 25068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 51500 237.9810 700.7392 297.9918 35.1071 -22893.5447 1531.4928 5.2516 0.0000 4221.1213 -15863.8600 304.1909 -15845.6921 -15846.0495 307.2896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 WRITING COORDINATES TO DCD FILE AT STEP 51500 WRITING COORDINATES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51550 0 0 0 0 0 0 0 0 0 GPRESSURE: 51550 0 0 0 0 0 0 0 0 0 PRESSAVG: 51550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51550 0 0 0 0 0 0 0 0 0 ENERGY: 51550 207.5799 718.7778 312.5124 42.0327 -22894.1901 1507.5520 3.7587 0.0000 4241.6562 -15860.3204 305.6707 -15843.5614 -15840.0365 305.1098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51550 WRITING COORDINATES TO DCD FILE AT STEP 51550 WRITING COORDINATES TO RESTART FILE AT STEP 51550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51600 0 0 0 0 0 0 0 0 0 GPRESSURE: 51600 0 0 0 0 0 0 0 0 0 PRESSAVG: 51600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51600 0 0 0 0 0 0 0 0 0 ENERGY: 51600 243.9785 717.1394 296.5894 40.9543 -22936.0136 1546.9330 3.6037 0.0000 4276.0053 -15810.8099 308.1460 -15793.4051 -15792.3151 305.1865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51600 WRITING COORDINATES TO DCD FILE AT STEP 51600 WRITING COORDINATES TO RESTART FILE AT STEP 51600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51650 0 0 0 0 0 0 0 0 0 GPRESSURE: 51650 0 0 0 0 0 0 0 0 0 PRESSAVG: 51650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51650 0 0 0 0 0 0 0 0 0 ENERGY: 51650 224.8338 710.6836 312.1504 43.4421 -22860.4957 1509.1656 5.5164 0.0000 4241.2042 -15813.4995 305.6381 -15797.0596 -15790.2844 307.5044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51650 WRITING COORDINATES TO DCD FILE AT STEP 51650 WRITING COORDINATES TO RESTART FILE AT STEP 51650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51700 0 0 0 0 0 0 0 0 0 GPRESSURE: 51700 0 0 0 0 0 0 0 0 0 PRESSAVG: 51700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51700 0 0 0 0 0 0 0 0 0 ENERGY: 51700 221.2363 716.5454 315.1098 47.4288 -23017.6425 1685.3716 3.7834 0.0000 4219.8341 -15808.3330 304.0981 -15789.2104 -15793.5637 307.0007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51700 WRITING COORDINATES TO DCD FILE AT STEP 51700 WRITING COORDINATES TO RESTART FILE AT STEP 51700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51750 0 0 0 0 0 0 0 0 0 GPRESSURE: 51750 0 0 0 0 0 0 0 0 0 PRESSAVG: 51750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51750 0 0 0 0 0 0 0 0 0 ENERGY: 51750 239.1639 735.6969 305.9034 40.3722 -23017.0046 1605.7889 5.2481 0.0000 4275.9769 -15808.8543 308.1440 -15791.8521 -15787.0035 306.7883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51750 WRITING COORDINATES TO DCD FILE AT STEP 51750 WRITING COORDINATES TO RESTART FILE AT STEP 51750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51800 0 0 0 0 0 0 0 0 0 GPRESSURE: 51800 0 0 0 0 0 0 0 0 0 PRESSAVG: 51800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51800 0 0 0 0 0 0 0 0 0 ENERGY: 51800 264.8494 688.9238 318.4280 40.0776 -22992.0617 1576.4775 3.7709 0.0000 4312.0766 -15787.4578 310.7455 -15768.7164 -15770.8925 310.6479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51800 WRITING COORDINATES TO DCD FILE AT STEP 51800 WRITING COORDINATES TO RESTART FILE AT STEP 51800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51850 0 0 0 0 0 0 0 0 0 GPRESSURE: 51850 0 0 0 0 0 0 0 0 0 PRESSAVG: 51850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51850 0 0 0 0 0 0 0 0 0 ENERGY: 51850 236.8177 745.8664 309.6445 40.2947 -22889.3237 1543.5142 2.9935 0.0000 4324.7667 -15685.4260 311.6600 -15666.7781 -15668.5913 314.3455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51850 WRITING COORDINATES TO DCD FILE AT STEP 51850 WRITING COORDINATES TO RESTART FILE AT STEP 51850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51900 0 0 0 0 0 0 0 0 0 GPRESSURE: 51900 0 0 0 0 0 0 0 0 0 PRESSAVG: 51900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51900 0 0 0 0 0 0 0 0 0 ENERGY: 51900 227.9633 768.7310 304.9138 46.2155 -22992.2027 1612.0389 4.5448 0.0000 4321.6465 -15706.1488 311.4351 -15689.0530 -15684.9222 310.6667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51900 WRITING COORDINATES TO DCD FILE AT STEP 51900 WRITING COORDINATES TO RESTART FILE AT STEP 51900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51950 0 0 0 0 0 0 0 0 0 GPRESSURE: 51950 0 0 0 0 0 0 0 0 0 PRESSAVG: 51950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51950 0 0 0 0 0 0 0 0 0 ENERGY: 51950 238.2228 722.9781 308.0617 48.2216 -22930.8975 1608.6723 4.4765 0.0000 4220.1532 -15780.1113 304.1211 -15759.1645 -15767.8286 311.7153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51950 WRITING COORDINATES TO DCD FILE AT STEP 51950 WRITING COORDINATES TO RESTART FILE AT STEP 51950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52000 0 0 0 0 0 0 0 0 0 GPRESSURE: 52000 0 0 0 0 0 0 0 0 0 PRESSAVG: 52000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52000 0 0 0 0 0 0 0 0 0 TIMING: 52000 CPU: 5012.78, 0.0969273/step Wall: 5137.72, 0.0995435/step, 1.32725 hours remaining, 25132 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 52000 226.2971 732.7475 300.7696 48.0901 -23035.1584 1681.5738 2.5627 0.0000 4249.9461 -15793.1716 306.2681 -15774.2668 -15776.4383 309.6520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52050 0 0 0 0 0 0 0 0 0 GPRESSURE: 52050 0 0 0 0 0 0 0 0 0 PRESSAVG: 52050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52050 0 0 0 0 0 0 0 0 0 ENERGY: 52050 237.2166 711.6814 314.3585 41.1352 -23080.8050 1689.5469 1.6144 0.0000 4323.7743 -15761.4777 311.5885 -15743.8612 -15741.1487 310.8344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52050 WRITING COORDINATES TO DCD FILE AT STEP 52050 WRITING COORDINATES TO RESTART FILE AT STEP 52050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52100 0 0 0 0 0 0 0 0 0 GPRESSURE: 52100 0 0 0 0 0 0 0 0 0 PRESSAVG: 52100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52100 0 0 0 0 0 0 0 0 0 ENERGY: 52100 247.9794 686.6095 315.0319 37.0022 -23021.2627 1579.1517 3.5383 0.0000 4380.3063 -15771.6434 315.6624 -15752.1665 -15756.9893 310.8264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52100 WRITING COORDINATES TO DCD FILE AT STEP 52100 WRITING COORDINATES TO RESTART FILE AT STEP 52100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52150 0 0 0 0 0 0 0 0 0 GPRESSURE: 52150 0 0 0 0 0 0 0 0 0 PRESSAVG: 52150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52150 0 0 0 0 0 0 0 0 0 ENERGY: 52150 228.5480 745.1029 287.2901 38.0093 -23043.6412 1711.9066 2.6427 0.0000 4230.9770 -15799.1646 304.9011 -15781.4728 -15778.7616 308.6610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52150 WRITING COORDINATES TO DCD FILE AT STEP 52150 WRITING COORDINATES TO RESTART FILE AT STEP 52150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52200 0 0 0 0 0 0 0 0 0 GPRESSURE: 52200 0 0 0 0 0 0 0 0 0 PRESSAVG: 52200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52200 0 0 0 0 0 0 0 0 0 ENERGY: 52200 234.8935 705.0497 301.0338 40.5887 -22968.6999 1608.3640 2.8417 0.0000 4286.5741 -15789.3544 308.9077 -15771.3989 -15769.5565 311.4250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52200 WRITING COORDINATES TO DCD FILE AT STEP 52200 WRITING COORDINATES TO RESTART FILE AT STEP 52200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52250 0 0 0 0 0 0 0 0 0 GPRESSURE: 52250 0 0 0 0 0 0 0 0 0 PRESSAVG: 52250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52250 0 0 0 0 0 0 0 0 0 ENERGY: 52250 269.0626 664.7173 299.7773 37.9954 -23066.6898 1625.9506 4.5542 0.0000 4320.3736 -15844.2589 311.3434 -15825.4620 -15827.1675 307.6567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52250 WRITING COORDINATES TO DCD FILE AT STEP 52250 WRITING COORDINATES TO RESTART FILE AT STEP 52250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52300 0 0 0 0 0 0 0 0 0 GPRESSURE: 52300 0 0 0 0 0 0 0 0 0 PRESSAVG: 52300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52300 0 0 0 0 0 0 0 0 0 ENERGY: 52300 234.3717 716.2267 310.9105 42.4348 -23019.3034 1571.2863 1.1570 0.0000 4280.3266 -15862.5898 308.4574 -15845.8091 -15840.2913 307.0868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52300 WRITING COORDINATES TO DCD FILE AT STEP 52300 WRITING COORDINATES TO RESTART FILE AT STEP 52300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52350 0 0 0 0 0 0 0 0 0 GPRESSURE: 52350 0 0 0 0 0 0 0 0 0 PRESSAVG: 52350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52350 0 0 0 0 0 0 0 0 0 ENERGY: 52350 238.3959 684.3355 317.5480 50.5107 -23145.1916 1661.8838 2.7417 0.0000 4320.6530 -15869.1229 311.3635 -15850.9979 -15851.5722 309.5335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52350 WRITING COORDINATES TO DCD FILE AT STEP 52350 WRITING COORDINATES TO RESTART FILE AT STEP 52350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52400 0 0 0 0 0 0 0 0 0 GPRESSURE: 52400 0 0 0 0 0 0 0 0 0 PRESSAVG: 52400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52400 0 0 0 0 0 0 0 0 0 ENERGY: 52400 248.8776 721.5977 302.1159 41.9316 -23019.8482 1630.9555 3.4327 0.0000 4280.8971 -15790.0401 308.4986 -15772.6887 -15771.1124 307.3983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52400 WRITING COORDINATES TO DCD FILE AT STEP 52400 WRITING COORDINATES TO RESTART FILE AT STEP 52400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52450 0 0 0 0 0 0 0 0 0 GPRESSURE: 52450 0 0 0 0 0 0 0 0 0 PRESSAVG: 52450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52450 0 0 0 0 0 0 0 0 0 ENERGY: 52450 257.2221 690.8201 314.8674 44.8322 -22965.1762 1593.6757 3.6413 0.0000 4228.4408 -15831.6768 304.7183 -15813.5612 -15812.9722 309.2220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52450 WRITING COORDINATES TO DCD FILE AT STEP 52450 WRITING COORDINATES TO RESTART FILE AT STEP 52450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52500 0 0 0 0 0 0 0 0 0 GPRESSURE: 52500 0 0 0 0 0 0 0 0 0 PRESSAVG: 52500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52500 0 0 0 0 0 0 0 0 0 TIMING: 52500 CPU: 5061.55, 0.0975292/step Wall: 5188.07, 0.100703/step, 1.32871 hours remaining, 25132 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 52500 230.6143 733.2085 305.9926 38.9882 -23065.0725 1627.9331 4.7922 0.0000 4290.8607 -15832.6829 309.2166 -15816.7844 -15807.1728 306.9730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 WRITING COORDINATES TO DCD FILE AT STEP 52500 WRITING COORDINATES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52550 0 0 0 0 0 0 0 0 0 GPRESSURE: 52550 0 0 0 0 0 0 0 0 0 PRESSAVG: 52550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52550 0 0 0 0 0 0 0 0 0 ENERGY: 52550 221.0014 746.9355 304.6376 47.9490 -23092.3054 1640.5833 4.0047 0.0000 4238.9214 -15888.2725 305.4736 -15871.6269 -15862.7639 308.3807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52550 WRITING COORDINATES TO DCD FILE AT STEP 52550 WRITING COORDINATES TO RESTART FILE AT STEP 52550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52600 0 0 0 0 0 0 0 0 0 GPRESSURE: 52600 0 0 0 0 0 0 0 0 0 PRESSAVG: 52600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52600 0 0 0 0 0 0 0 0 0 ENERGY: 52600 249.4557 708.6511 300.9013 40.5359 -22968.6800 1583.7173 4.2583 0.0000 4243.0551 -15838.1053 305.7715 -15818.5478 -15823.0738 308.5624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52600 WRITING COORDINATES TO DCD FILE AT STEP 52600 WRITING COORDINATES TO RESTART FILE AT STEP 52600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52650 0 0 0 0 0 0 0 0 0 GPRESSURE: 52650 0 0 0 0 0 0 0 0 0 PRESSAVG: 52650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52650 0 0 0 0 0 0 0 0 0 ENERGY: 52650 247.3936 716.3155 298.1114 48.2225 -22968.3680 1621.3134 3.0673 0.0000 4292.6966 -15741.2477 309.3489 -15722.3440 -15725.0508 308.8676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52650 WRITING 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RESTART VELOCITIES PRESSURE: 52950 0 0 0 0 0 0 0 0 0 GPRESSURE: 52950 0 0 0 0 0 0 0 0 0 PRESSAVG: 52950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52950 0 0 0 0 0 0 0 0 0 ENERGY: 52950 242.5806 736.5192 314.9249 47.3728 -22987.1680 1659.5169 2.5172 0.0000 4261.5082 -15722.2283 307.1013 -15702.6155 -15705.6006 310.1748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52950 WRITING COORDINATES TO DCD FILE AT STEP 52950 WRITING COORDINATES TO RESTART FILE AT STEP 52950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53000 0 0 0 0 0 0 0 0 0 GPRESSURE: 53000 0 0 0 0 0 0 0 0 0 PRESSAVG: 53000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53000 0 0 0 0 0 0 0 0 0 TIMING: 53000 CPU: 5109.98, 0.0968613/step Wall: 5237.69, 0.0992307/step, 1.29551 hours remaining, 25132 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 53000 235.1988 701.9255 308.5246 41.6250 -22922.0844 1622.1072 7.0586 0.0000 4287.7270 -15717.9178 308.9907 -15699.8472 -15696.8581 310.2465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53050 0 0 0 0 0 0 0 0 0 GPRESSURE: 53050 0 0 0 0 0 0 0 0 0 PRESSAVG: 53050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53050 0 0 0 0 0 0 0 0 0 ENERGY: 53050 244.9786 729.8156 305.5140 39.5070 -22783.0792 1545.6406 2.7156 0.0000 4334.7955 -15580.1123 312.3827 -15560.9028 -15565.1581 312.2307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53050 WRITING COORDINATES TO DCD FILE AT STEP 53050 WRITING COORDINATES TO RESTART FILE AT STEP 53050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53100 0 0 0 0 0 0 0 0 0 GPRESSURE: 53100 0 0 0 0 0 0 0 0 0 PRESSAVG: 53100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53100 0 0 0 0 0 0 0 0 0 ENERGY: 53100 241.5657 723.0155 313.6121 42.4486 -22713.2307 1456.0727 2.9857 0.0000 4332.6401 -15600.8904 312.2274 -15582.1085 -15583.4764 311.3650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53100 WRITING COORDINATES TO DCD FILE AT STEP 53100 WRITING COORDINATES TO RESTART FILE AT STEP 53100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53150 0 0 0 0 0 0 0 0 0 GPRESSURE: 53150 0 0 0 0 0 0 0 0 0 PRESSAVG: 53150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53150 0 0 0 0 0 0 0 0 0 ENERGY: 53150 254.4954 718.3613 311.6249 47.4278 -22924.8477 1619.6620 2.1973 0.0000 4394.9326 -15576.1463 316.7164 -15556.0044 -15561.0714 315.9926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53150 WRITING COORDINATES TO DCD FILE AT STEP 53150 WRITING COORDINATES TO RESTART FILE AT STEP 53150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53200 0 0 0 0 0 0 0 0 0 GPRESSURE: 53200 0 0 0 0 0 0 0 0 0 PRESSAVG: 53200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53200 0 0 0 0 0 0 0 0 0 ENERGY: 53200 236.1988 711.6288 319.4982 49.0403 -22865.9238 1593.2606 4.5022 0.0000 4403.3351 -15548.4597 317.3219 -15530.7366 -15526.1700 317.1149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53200 WRITING COORDINATES TO DCD FILE AT STEP 53200 WRITING COORDINATES TO RESTART FILE AT STEP 53200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53250 0 0 0 0 0 0 0 0 0 GPRESSURE: 53250 0 0 0 0 0 0 0 0 0 PRESSAVG: 53250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53250 0 0 0 0 0 0 0 0 0 ENERGY: 53250 228.3288 720.1248 313.6857 42.1110 -22904.7242 1669.9343 1.0866 0.0000 4388.9535 -15540.4994 316.2855 -15522.0444 -15521.2670 316.4570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53250 WRITING COORDINATES TO DCD FILE AT STEP 53250 WRITING COORDINATES TO RESTART FILE AT STEP 53250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53300 0 0 0 0 0 0 0 0 0 GPRESSURE: 53300 0 0 0 0 0 0 0 0 0 PRESSAVG: 53300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53300 0 0 0 0 0 0 0 0 0 ENERGY: 53300 235.1743 736.8837 305.5915 49.4192 -22871.9476 1621.7140 4.4024 0.0000 4306.4782 -15612.2844 310.3420 -15591.7177 -15598.5434 316.1147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53300 WRITING COORDINATES TO DCD FILE AT STEP 53300 WRITING COORDINATES TO RESTART FILE AT STEP 53300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53350 0 0 0 0 0 0 0 0 0 GPRESSURE: 53350 0 0 0 0 0 0 0 0 0 PRESSAVG: 53350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53350 0 0 0 0 0 0 0 0 0 ENERGY: 53350 252.6590 699.9637 307.6283 53.5943 -22990.4140 1700.6618 5.0150 0.0000 4330.4199 -15640.4721 312.0674 -15620.7623 -15624.4803 311.8075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53350 WRITING COORDINATES TO DCD FILE AT STEP 53350 WRITING COORDINATES TO RESTART FILE AT STEP 53350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53400 0 0 0 0 0 0 0 0 0 GPRESSURE: 53400 0 0 0 0 0 0 0 0 0 PRESSAVG: 53400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53400 0 0 0 0 0 0 0 0 0 ENERGY: 53400 239.4949 728.5183 305.4994 46.4874 -22930.6103 1635.3640 1.7180 0.0000 4294.3369 -15679.1913 309.4671 -15659.5046 -15662.7445 309.8987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53400 WRITING COORDINATES TO DCD FILE AT STEP 53400 WRITING COORDINATES TO RESTART FILE AT STEP 53400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53450 0 0 0 0 0 0 0 0 0 GPRESSURE: 53450 0 0 0 0 0 0 0 0 0 PRESSAVG: 53450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53450 0 0 0 0 0 0 0 0 0 ENERGY: 53450 234.3999 735.2835 308.8505 43.4259 -23001.1380 1621.3590 2.7909 0.0000 4347.8135 -15707.2149 313.3208 -15690.4502 -15681.7433 311.1842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53450 WRITING COORDINATES TO DCD FILE AT STEP 53450 WRITING COORDINATES TO RESTART FILE AT STEP 53450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53500 0 0 0 0 0 0 0 0 0 GPRESSURE: 53500 0 0 0 0 0 0 0 0 0 PRESSAVG: 53500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53500 0 0 0 0 0 0 0 0 0 TIMING: 53500 CPU: 5158.5, 0.0970412/step Wall: 5287.53, 0.0996905/step, 1.28767 hours remaining, 25132 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 53500 251.4369 720.0860 294.3272 34.1048 -23108.0166 1739.0965 3.2228 0.0000 4298.9237 -15766.8187 309.7976 -15747.6001 -15748.8636 312.7497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53500 WRITING COORDINATES TO DCD FILE AT STEP 53500 WRITING COORDINATES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53550 0 0 0 0 0 0 0 0 0 GPRESSURE: 53550 0 0 0 0 0 0 0 0 0 PRESSAVG: 53550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53550 0 0 0 0 0 0 0 0 0 ENERGY: 53550 244.4575 732.7253 300.2696 44.2586 -23132.9683 1682.5484 1.6520 0.0000 4354.3051 -15772.7519 313.7886 -15754.1110 -15753.2938 312.1342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53550 WRITING COORDINATES TO DCD FILE AT STEP 53550 WRITING COORDINATES TO RESTART FILE AT STEP 53550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53600 0 0 0 0 0 0 0 0 0 GPRESSURE: 53600 0 0 0 0 0 0 0 0 0 PRESSAVG: 53600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53600 0 0 0 0 0 0 0 0 0 ENERGY: 53600 235.9244 716.6663 285.3536 34.4971 -23106.9454 1768.0176 3.5747 0.0000 4287.9601 -15774.9516 309.0075 -15756.3838 -15755.3883 313.0675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53600 WRITING COORDINATES TO DCD FILE AT STEP 53600 WRITING COORDINATES TO RESTART FILE AT STEP 53600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53650 0 0 0 0 0 0 0 0 0 GPRESSURE: 53650 0 0 0 0 0 0 0 0 0 PRESSAVG: 53650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53650 0 0 0 0 0 0 0 0 0 ENERGY: 53650 227.0546 751.7369 282.8392 39.2515 -22928.5969 1647.6294 2.1534 0.0000 4235.6825 -15742.2493 305.2402 -15722.5779 -15726.8429 310.8667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53650 WRITING COORDINATES TO DCD FILE AT STEP 53650 WRITING COORDINATES TO RESTART FILE AT STEP 53650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53700 0 0 0 0 0 0 0 0 0 GPRESSURE: 53700 0 0 0 0 0 0 0 0 0 PRESSAVG: 53700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53700 0 0 0 0 0 0 0 0 0 ENERGY: 53700 229.5365 731.1622 300.6895 44.3275 -22792.2963 1489.7981 4.6244 0.0000 4307.6407 -15684.5175 310.4258 -15667.6037 -15662.3064 307.3051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53700 WRITING COORDINATES TO DCD FILE AT STEP 53700 WRITING COORDINATES TO RESTART FILE AT STEP 53700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53750 0 0 0 0 0 0 0 0 0 GPRESSURE: 53750 0 0 0 0 0 0 0 0 0 PRESSAVG: 53750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53750 0 0 0 0 0 0 0 0 0 ENERGY: 53750 229.6400 718.5350 306.1125 38.0052 -23023.0219 1645.4834 5.0164 0.0000 4325.1571 -15755.0723 311.6881 -15736.5627 -15735.7322 308.9445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53750 WRITING COORDINATES TO DCD FILE AT STEP 53750 WRITING COORDINATES TO RESTART FILE AT STEP 53750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53800 0 0 0 0 0 0 0 0 0 GPRESSURE: 53800 0 0 0 0 0 0 0 0 0 PRESSAVG: 53800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53800 0 0 0 0 0 0 0 0 0 ENERGY: 53800 238.6189 739.6600 309.0602 39.3690 -22929.2601 1551.7939 8.9181 0.0000 4255.6737 -15786.1663 306.6809 -15768.5974 -15765.3111 306.1485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53800 WRITING COORDINATES TO DCD FILE AT STEP 53800 WRITING COORDINATES TO RESTART FILE AT STEP 53800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53850 0 0 0 0 0 0 0 0 0 GPRESSURE: 53850 0 0 0 0 0 0 0 0 0 PRESSAVG: 53850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53850 0 0 0 0 0 0 0 0 0 ENERGY: 53850 246.9462 729.1987 330.0597 45.1751 -22891.8813 1500.4766 10.5520 0.0000 4234.0741 -15795.3989 305.1243 -15777.0316 -15775.5246 308.8216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53850 WRITING COORDINATES TO DCD FILE AT STEP 53850 WRITING COORDINATES TO RESTART FILE AT STEP 53850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53900 0 0 0 0 0 0 0 0 0 GPRESSURE: 53900 0 0 0 0 0 0 0 0 0 PRESSAVG: 53900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53900 0 0 0 0 0 0 0 0 0 ENERGY: 53900 274.8545 729.8871 310.2193 40.5455 -22947.0285 1629.1255 5.4229 0.0000 4253.0718 -15703.9019 306.4934 -15684.3005 -15688.0322 309.0113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53900 WRITING COORDINATES TO DCD FILE AT STEP 53900 WRITING COORDINATES TO RESTART FILE AT STEP 53900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53950 0 0 0 0 0 0 0 0 0 GPRESSURE: 53950 0 0 0 0 0 0 0 0 0 PRESSAVG: 53950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53950 0 0 0 0 0 0 0 0 0 ENERGY: 53950 220.5257 685.1476 306.3491 35.1430 -22873.2438 1569.4398 3.1862 0.0000 4277.2127 -15776.2396 308.2330 -15757.1263 -15758.9663 309.3452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53950 WRITING COORDINATES TO DCD FILE AT STEP 53950 WRITING COORDINATES TO RESTART FILE AT STEP 53950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54000 0 0 0 0 0 0 0 0 0 GPRESSURE: 54000 0 0 0 0 0 0 0 0 0 PRESSAVG: 54000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54000 0 0 0 0 0 0 0 0 0 TIMING: 54000 CPU: 5206.9, 0.0968133/step Wall: 5337.21, 0.0993442/step, 1.2694 hours remaining, 25132 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 54000 239.0947 699.4215 307.1234 36.5372 -23046.1557 1616.5138 5.9682 0.0000 4333.2828 -15808.2141 312.2737 -15789.3694 -15790.0620 307.3500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54050 0 0 0 0 0 0 0 0 0 GPRESSURE: 54050 0 0 0 0 0 0 0 0 0 PRESSAVG: 54050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54050 0 0 0 0 0 0 0 0 0 ENERGY: 54050 233.8044 707.0805 300.9758 37.7317 -23030.7708 1638.4614 3.9676 0.0000 4263.5657 -15845.1838 307.2496 -15827.3313 -15824.9998 308.8851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54050 WRITING COORDINATES TO DCD FILE AT STEP 54050 WRITING COORDINATES TO RESTART FILE AT STEP 54050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54100 0 0 0 0 0 0 0 0 0 GPRESSURE: 54100 0 0 0 0 0 0 0 0 0 PRESSAVG: 54100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54100 0 0 0 0 0 0 0 0 0 ENERGY: 54100 229.6977 730.5588 310.9442 36.0943 -22960.4252 1607.2635 0.6349 0.0000 4261.4942 -15783.7376 307.1003 -15766.6019 -15763.7881 305.0261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54100 WRITING COORDINATES TO DCD FILE AT STEP 54100 WRITING COORDINATES TO RESTART FILE AT STEP 54100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54150 0 0 0 0 0 0 0 0 0 GPRESSURE: 54150 0 0 0 0 0 0 0 0 0 PRESSAVG: 54150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54150 0 0 0 0 0 0 0 0 0 ENERGY: 54150 236.9406 688.8565 307.6271 35.5457 -22952.2092 1636.6036 4.9520 0.0000 4232.7700 -15808.9138 305.0303 -15790.4700 -15792.3494 306.2019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54150 WRITING 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RESTART VELOCITIES PRESSURE: 54450 0 0 0 0 0 0 0 0 0 GPRESSURE: 54450 0 0 0 0 0 0 0 0 0 PRESSAVG: 54450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54450 0 0 0 0 0 0 0 0 0 ENERGY: 54450 228.5282 735.5829 299.8244 46.6678 -23037.5165 1612.5408 4.2536 0.0000 4261.2219 -15848.8969 307.0807 -15830.4059 -15831.8792 306.2394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54450 WRITING COORDINATES TO DCD FILE AT STEP 54450 WRITING COORDINATES TO RESTART FILE AT STEP 54450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54500 0 0 0 0 0 0 0 0 0 GPRESSURE: 54500 0 0 0 0 0 0 0 0 0 PRESSAVG: 54500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54500 0 0 0 0 0 0 0 0 0 TIMING: 54500 CPU: 5255.16, 0.0965033/step Wall: 5387.12, 0.0998269/step, 1.2617 hours remaining, 25132 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 54500 263.1199 716.3118 292.0270 41.2277 -22989.2208 1506.9596 1.5758 0.0000 4363.1817 -15804.8174 314.4283 -15785.3418 -15791.4396 308.0414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 WRITING COORDINATES TO DCD FILE AT STEP 54500 WRITING COORDINATES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54550 0 0 0 0 0 0 0 0 0 GPRESSURE: 54550 0 0 0 0 0 0 0 0 0 PRESSAVG: 54550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54550 0 0 0 0 0 0 0 0 0 ENERGY: 54550 245.5763 754.9579 292.6346 42.3391 -23032.1309 1697.6106 3.4216 0.0000 4282.1172 -15713.4737 308.5865 -15695.3256 -15694.5948 309.5260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54550 WRITING COORDINATES TO DCD FILE AT STEP 54550 WRITING COORDINATES TO RESTART FILE AT STEP 54550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54600 0 0 0 0 0 0 0 0 0 GPRESSURE: 54600 0 0 0 0 0 0 0 0 0 PRESSAVG: 54600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54600 0 0 0 0 0 0 0 0 0 ENERGY: 54600 247.0065 738.5619 324.3454 43.3228 -22949.0592 1602.7229 3.3491 0.0000 4332.7127 -15657.0381 312.2326 -15639.4697 -15635.8098 312.8593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54600 WRITING COORDINATES TO DCD FILE AT STEP 54600 WRITING COORDINATES TO RESTART FILE AT STEP 54600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54650 0 0 0 0 0 0 0 0 0 GPRESSURE: 54650 0 0 0 0 0 0 0 0 0 PRESSAVG: 54650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54650 0 0 0 0 0 0 0 0 0 ENERGY: 54650 245.3271 721.8745 296.1620 49.5151 -22973.5048 1654.9850 3.2509 0.0000 4278.5761 -15723.8141 308.3313 -15703.6245 -15709.0497 313.2822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54650 WRITING COORDINATES TO DCD FILE AT STEP 54650 WRITING COORDINATES TO RESTART FILE AT STEP 54650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54700 0 0 0 0 0 0 0 0 0 GPRESSURE: 54700 0 0 0 0 0 0 0 0 0 PRESSAVG: 54700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54700 0 0 0 0 0 0 0 0 0 ENERGY: 54700 253.7420 698.3173 301.2385 47.2960 -22986.1487 1653.5289 1.6577 0.0000 4321.7667 -15708.6016 311.4438 -15691.5921 -15687.2342 310.9218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54700 WRITING COORDINATES TO DCD FILE AT STEP 54700 WRITING COORDINATES TO RESTART FILE AT STEP 54700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54750 0 0 0 0 0 0 0 0 0 GPRESSURE: 54750 0 0 0 0 0 0 0 0 0 PRESSAVG: 54750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54750 0 0 0 0 0 0 0 0 0 ENERGY: 54750 241.0831 734.9774 299.1391 48.0922 -22984.5145 1625.4279 2.7364 0.0000 4331.2271 -15701.8312 312.1255 -15683.8641 -15681.8094 312.0372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54750 WRITING COORDINATES TO DCD FILE AT STEP 54750 WRITING COORDINATES TO RESTART FILE AT STEP 54750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54800 0 0 0 0 0 0 0 0 0 GPRESSURE: 54800 0 0 0 0 0 0 0 0 0 PRESSAVG: 54800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54800 0 0 0 0 0 0 0 0 0 ENERGY: 54800 252.8271 727.4875 302.5268 39.5059 -23116.2566 1728.3511 4.8771 0.0000 4338.9333 -15721.7479 312.6809 -15702.7644 -15705.2917 311.5693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54800 WRITING COORDINATES TO DCD FILE AT STEP 54800 WRITING COORDINATES TO RESTART FILE AT STEP 54800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54850 0 0 0 0 0 0 0 0 0 GPRESSURE: 54850 0 0 0 0 0 0 0 0 0 PRESSAVG: 54850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54850 0 0 0 0 0 0 0 0 0 ENERGY: 54850 224.5028 724.4927 310.2624 39.2863 -23076.7244 1723.2891 3.5166 0.0000 4276.8019 -15774.5726 308.2034 -15757.4326 -15752.1517 310.7510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54850 WRITING COORDINATES TO DCD FILE AT STEP 54850 WRITING COORDINATES TO RESTART FILE AT STEP 54850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54900 0 0 0 0 0 0 0 0 0 GPRESSURE: 54900 0 0 0 0 0 0 0 0 0 PRESSAVG: 54900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54900 0 0 0 0 0 0 0 0 0 ENERGY: 54900 242.5052 717.2252 308.7923 49.6925 -23018.1529 1586.4970 5.4113 0.0000 4286.7444 -15821.2849 308.9199 -15801.3671 -15806.9637 309.1760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54900 WRITING COORDINATES TO DCD FILE AT STEP 54900 WRITING COORDINATES TO RESTART FILE AT STEP 54900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54950 0 0 0 0 0 0 0 0 0 GPRESSURE: 54950 0 0 0 0 0 0 0 0 0 PRESSAVG: 54950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54950 0 0 0 0 0 0 0 0 0 ENERGY: 54950 227.7579 738.0898 290.0313 38.4519 -22929.5847 1595.3992 3.6363 0.0000 4281.6185 -15754.5999 308.5505 -15735.9870 -15738.8035 309.4290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54950 WRITING COORDINATES TO DCD FILE AT STEP 54950 WRITING COORDINATES TO RESTART FILE AT STEP 54950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55000 0 0 0 0 0 0 0 0 0 GPRESSURE: 55000 0 0 0 0 0 0 0 0 0 PRESSAVG: 55000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55000 0 0 0 0 0 0 0 0 0 TIMING: 55000 CPU: 5303.33, 0.0963534/step Wall: 5436.41, 0.0985812/step, 1.23226 hours remaining, 25132 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 55000 251.2596 697.8597 308.9921 47.0677 -22994.6246 1597.4207 3.6356 0.0000 4337.6975 -15750.6918 312.5918 -15734.5113 -15725.2057 310.1046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE AT STEP 55000 WRITING COORDINATES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55050 0 0 0 0 0 0 0 0 0 GPRESSURE: 55050 0 0 0 0 0 0 0 0 0 PRESSAVG: 55050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55050 0 0 0 0 0 0 0 0 0 ENERGY: 55050 214.3799 722.5369 308.8069 46.9977 -23108.5624 1708.9792 8.1743 0.0000 4267.7116 -15830.9760 307.5484 -15813.0996 -15810.6739 310.0441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55050 WRITING COORDINATES TO DCD FILE AT STEP 55050 WRITING COORDINATES TO RESTART FILE AT STEP 55050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55100 0 0 0 0 0 0 0 0 0 GPRESSURE: 55100 0 0 0 0 0 0 0 0 0 PRESSAVG: 55100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55100 0 0 0 0 0 0 0 0 0 ENERGY: 55100 222.5709 679.0967 298.0124 43.1029 -23043.3969 1650.3941 7.5328 0.0000 4361.5658 -15781.1213 314.3119 -15764.3498 -15759.4095 307.9438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55100 WRITING COORDINATES TO DCD FILE AT STEP 55100 WRITING COORDINATES TO RESTART FILE AT STEP 55100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55150 0 0 0 0 0 0 0 0 0 GPRESSURE: 55150 0 0 0 0 0 0 0 0 0 PRESSAVG: 55150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55150 0 0 0 0 0 0 0 0 0 ENERGY: 55150 223.5787 705.2578 317.9585 40.1482 -23023.9458 1634.6658 5.4829 0.0000 4316.3343 -15780.5195 311.0523 -15763.1184 -15760.6398 309.0304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55150 WRITING COORDINATES TO DCD FILE AT STEP 55150 WRITING COORDINATES TO RESTART FILE AT STEP 55150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55200 0 0 0 0 0 0 0 0 0 GPRESSURE: 55200 0 0 0 0 0 0 0 0 0 PRESSAVG: 55200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55200 0 0 0 0 0 0 0 0 0 ENERGY: 55200 217.4069 716.4956 308.1225 48.4759 -22964.8823 1657.3611 6.2871 0.0000 4217.1473 -15793.5858 303.9045 -15775.1925 -15776.8685 307.8354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55200 WRITING COORDINATES TO DCD FILE AT STEP 55200 WRITING COORDINATES TO RESTART FILE AT STEP 55200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55250 0 0 0 0 0 0 0 0 0 GPRESSURE: 55250 0 0 0 0 0 0 0 0 0 PRESSAVG: 55250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55250 0 0 0 0 0 0 0 0 0 ENERGY: 55250 217.1210 745.8470 311.9028 44.9845 -23078.3323 1692.0916 3.3026 0.0000 4240.2339 -15822.8488 305.5682 -15803.1556 -15808.3946 307.2562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55250 WRITING COORDINATES TO DCD FILE AT STEP 55250 WRITING COORDINATES TO RESTART FILE AT STEP 55250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55300 0 0 0 0 0 0 0 0 0 GPRESSURE: 55300 0 0 0 0 0 0 0 0 0 PRESSAVG: 55300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55300 0 0 0 0 0 0 0 0 0 ENERGY: 55300 223.2567 730.5007 305.8932 36.1864 -23004.4298 1574.2375 5.2143 0.0000 4305.1509 -15823.9900 310.2464 -15806.5228 -15802.1120 307.2675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55300 WRITING COORDINATES TO DCD FILE AT STEP 55300 WRITING COORDINATES TO RESTART FILE AT STEP 55300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55350 0 0 0 0 0 0 0 0 0 GPRESSURE: 55350 0 0 0 0 0 0 0 0 0 PRESSAVG: 55350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55350 0 0 0 0 0 0 0 0 0 ENERGY: 55350 245.1552 709.4238 308.5225 43.0813 -22979.7479 1602.2169 4.5693 0.0000 4231.3399 -15835.4389 304.9273 -15817.0569 -15816.4438 307.1616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55350 WRITING COORDINATES TO DCD FILE AT STEP 55350 WRITING COORDINATES TO RESTART FILE AT STEP 55350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55400 0 0 0 0 0 0 0 0 0 GPRESSURE: 55400 0 0 0 0 0 0 0 0 0 PRESSAVG: 55400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55400 0 0 0 0 0 0 0 0 0 ENERGY: 55400 235.1947 707.5389 301.4494 44.5910 -23016.2940 1661.9726 3.9966 0.0000 4212.1390 -15849.4118 303.5436 -15832.7028 -15826.7529 306.9626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55400 WRITING COORDINATES TO DCD FILE AT STEP 55400 WRITING COORDINATES TO RESTART FILE AT STEP 55400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55450 0 0 0 0 0 0 0 0 0 GPRESSURE: 55450 0 0 0 0 0 0 0 0 0 PRESSAVG: 55450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55450 0 0 0 0 0 0 0 0 0 ENERGY: 55450 234.6160 722.3005 314.3408 47.9704 -23050.6704 1628.0838 1.1230 0.0000 4290.6289 -15811.6071 309.1999 -15794.7548 -15788.6163 306.8087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55450 WRITING COORDINATES TO DCD FILE AT STEP 55450 WRITING COORDINATES TO RESTART FILE AT STEP 55450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55500 0 0 0 0 0 0 0 0 0 GPRESSURE: 55500 0 0 0 0 0 0 0 0 0 PRESSAVG: 55500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55500 0 0 0 0 0 0 0 0 0 TIMING: 55500 CPU: 5351.65, 0.0966353/step Wall: 5485.89, 0.0989525/step, 1.22316 hours remaining, 25132 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 55500 251.9811 729.5926 309.7061 42.7793 -23066.5565 1687.7163 2.8305 0.0000 4264.1131 -15777.8375 307.2890 -15758.5369 -15761.9283 308.5626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55500 WRITING COORDINATES TO DCD FILE AT STEP 55500 WRITING COORDINATES TO RESTART FILE AT STEP 55500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55550 0 0 0 0 0 0 0 0 0 GPRESSURE: 55550 0 0 0 0 0 0 0 0 0 PRESSAVG: 55550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55550 0 0 0 0 0 0 0 0 0 ENERGY: 55550 251.4491 748.8348 293.8231 38.9327 -23031.5414 1656.1456 9.0125 0.0000 4265.4782 -15767.8654 307.3874 -15748.6902 -15752.7086 307.8380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55550 WRITING COORDINATES TO DCD FILE AT STEP 55550 WRITING COORDINATES TO RESTART FILE AT STEP 55550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55600 0 0 0 0 0 0 0 0 0 GPRESSURE: 55600 0 0 0 0 0 0 0 0 0 PRESSAVG: 55600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55600 0 0 0 0 0 0 0 0 0 ENERGY: 55600 255.9305 707.6569 308.5366 48.2343 -23102.6606 1699.4518 7.2211 0.0000 4288.9733 -15786.6561 309.0806 -15768.0632 -15769.0341 310.4336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55600 WRITING COORDINATES TO DCD FILE AT STEP 55600 WRITING COORDINATES TO RESTART FILE AT STEP 55600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55650 0 0 0 0 0 0 0 0 0 GPRESSURE: 55650 0 0 0 0 0 0 0 0 0 PRESSAVG: 55650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55650 0 0 0 0 0 0 0 0 0 ENERGY: 55650 213.6604 717.2426 303.0465 50.9504 -23014.7060 1661.5044 3.1080 0.0000 4284.2509 -15780.9428 308.7402 -15762.6494 -15763.2932 309.0587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55650 WRITING 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4215.1233 -15850.8130 303.7586 -15834.5045 -15828.4018 305.0540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55750 WRITING COORDINATES TO DCD FILE AT STEP 55750 WRITING COORDINATES TO RESTART FILE AT STEP 55750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55800 0 0 0 0 0 0 0 0 0 GPRESSURE: 55800 0 0 0 0 0 0 0 0 0 PRESSAVG: 55800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55800 0 0 0 0 0 0 0 0 0 ENERGY: 55800 245.9224 683.0952 310.5602 34.1994 -22951.0876 1670.5632 1.1650 0.0000 4178.9791 -15826.6031 301.1539 -15807.5212 -15813.5628 303.1447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55800 WRITING COORDINATES TO DCD FILE AT STEP 55800 WRITING COORDINATES TO RESTART FILE AT STEP 55800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55850 0 0 0 0 0 0 0 0 0 GPRESSURE: 55850 0 0 0 0 0 0 0 0 0 PRESSAVG: 55850 0 0 0 0 0 0 0 0 0 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RESTART VELOCITIES PRESSURE: 55950 0 0 0 0 0 0 0 0 0 GPRESSURE: 55950 0 0 0 0 0 0 0 0 0 PRESSAVG: 55950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55950 0 0 0 0 0 0 0 0 0 ENERGY: 55950 239.3345 721.6444 304.1161 44.1113 -23151.8560 1744.7337 2.5136 0.0000 4296.7642 -15798.6382 309.6420 -15780.5219 -15780.1730 308.8143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55950 WRITING COORDINATES TO DCD FILE AT STEP 55950 WRITING COORDINATES TO RESTART FILE AT STEP 55950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56000 0 0 0 0 0 0 0 0 0 GPRESSURE: 56000 0 0 0 0 0 0 0 0 0 PRESSAVG: 56000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56000 0 0 0 0 0 0 0 0 0 TIMING: 56000 CPU: 5400.12, 0.0969333/step Wall: 5535.5, 0.0992374/step, 1.2129 hours remaining, 25132 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 56000 243.9949 713.1218 305.0013 42.8944 -23052.4623 1667.4742 2.9760 0.0000 4279.7733 -15797.2265 308.4176 -15780.9036 -15773.4697 309.4507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 WRITING COORDINATES TO DCD FILE AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56050 0 0 0 0 0 0 0 0 0 GPRESSURE: 56050 0 0 0 0 0 0 0 0 0 PRESSAVG: 56050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56050 0 0 0 0 0 0 0 0 0 ENERGY: 56050 234.4295 692.1807 311.7711 44.8136 -23113.2536 1738.1155 4.8930 0.0000 4285.0046 -15802.0456 308.7946 -15782.2087 -15786.7617 311.5472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56050 WRITING COORDINATES TO DCD FILE AT STEP 56050 WRITING COORDINATES TO RESTART FILE AT STEP 56050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56100 0 0 0 0 0 0 0 0 0 GPRESSURE: 56100 0 0 0 0 0 0 0 0 0 PRESSAVG: 56100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56100 0 0 0 0 0 0 0 0 0 ENERGY: 56100 235.8976 710.8040 285.1148 40.5199 -22970.6923 1663.6458 4.2082 0.0000 4276.5983 -15753.9036 308.1888 -15736.3430 -15733.4153 309.9658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56100 WRITING COORDINATES TO DCD FILE AT STEP 56100 WRITING COORDINATES TO RESTART FILE AT STEP 56100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56150 0 0 0 0 0 0 0 0 0 GPRESSURE: 56150 0 0 0 0 0 0 0 0 0 PRESSAVG: 56150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56150 0 0 0 0 0 0 0 0 0 ENERGY: 56150 234.1303 693.9675 297.5611 37.9135 -23031.5739 1727.0666 4.7052 0.0000 4290.4138 -15745.8161 309.1844 -15726.5630 -15730.7481 309.4826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56150 WRITING COORDINATES TO DCD FILE AT STEP 56150 WRITING COORDINATES TO RESTART FILE AT STEP 56150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56200 0 0 0 0 0 0 0 0 0 GPRESSURE: 56200 0 0 0 0 0 0 0 0 0 PRESSAVG: 56200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56200 0 0 0 0 0 0 0 0 0 ENERGY: 56200 242.0836 698.7532 308.9235 41.5133 -22933.4942 1591.9499 4.3142 0.0000 4328.2491 -15717.7073 311.9109 -15699.7861 -15698.7466 309.8444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56200 WRITING COORDINATES TO DCD FILE AT STEP 56200 WRITING COORDINATES TO RESTART FILE AT STEP 56200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56250 0 0 0 0 0 0 0 0 0 GPRESSURE: 56250 0 0 0 0 0 0 0 0 0 PRESSAVG: 56250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56250 0 0 0 0 0 0 0 0 0 ENERGY: 56250 210.8668 755.4929 300.9803 53.4889 -23037.6095 1660.8389 7.9628 0.0000 4312.5842 -15735.3947 310.7821 -15716.5976 -15719.1835 310.1161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56250 WRITING COORDINATES TO DCD FILE AT STEP 56250 WRITING COORDINATES TO RESTART FILE AT STEP 56250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56300 0 0 0 0 0 0 0 0 0 GPRESSURE: 56300 0 0 0 0 0 0 0 0 0 PRESSAVG: 56300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56300 0 0 0 0 0 0 0 0 0 ENERGY: 56300 235.4665 753.6553 296.5018 41.1551 -22981.6005 1584.1726 2.9567 0.0000 4303.3815 -15764.3110 310.1189 -15745.6804 -15747.9400 311.1490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56300 WRITING COORDINATES TO DCD FILE AT STEP 56300 WRITING COORDINATES TO RESTART FILE AT STEP 56300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56350 0 0 0 0 0 0 0 0 0 GPRESSURE: 56350 0 0 0 0 0 0 0 0 0 PRESSAVG: 56350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56350 0 0 0 0 0 0 0 0 0 ENERGY: 56350 221.0202 732.4161 313.6870 37.2321 -23136.7501 1706.2759 2.4072 0.0000 4375.6344 -15748.0772 315.3257 -15729.4358 -15731.5417 310.6986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56350 WRITING COORDINATES TO DCD FILE AT STEP 56350 WRITING COORDINATES TO RESTART FILE AT STEP 56350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56400 0 0 0 0 0 0 0 0 0 GPRESSURE: 56400 0 0 0 0 0 0 0 0 0 PRESSAVG: 56400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56400 0 0 0 0 0 0 0 0 0 ENERGY: 56400 240.6920 712.4899 305.3950 49.2342 -23156.7346 1712.6438 2.2743 0.0000 4338.6441 -15795.3613 312.6600 -15778.4085 -15773.0957 311.4249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56400 WRITING COORDINATES TO DCD FILE AT STEP 56400 WRITING COORDINATES TO RESTART FILE AT STEP 56400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56450 0 0 0 0 0 0 0 0 0 GPRESSURE: 56450 0 0 0 0 0 0 0 0 0 PRESSAVG: 56450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56450 0 0 0 0 0 0 0 0 0 ENERGY: 56450 235.4445 704.0971 316.5149 47.3071 -23058.2652 1590.7849 1.2981 0.0000 4374.5172 -15788.3013 315.2452 -15769.5877 -15771.4535 311.8513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56450 WRITING COORDINATES TO DCD FILE AT STEP 56450 WRITING COORDINATES TO RESTART FILE AT STEP 56450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56500 0 0 0 0 0 0 0 0 0 GPRESSURE: 56500 0 0 0 0 0 0 0 0 0 PRESSAVG: 56500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56500 0 0 0 0 0 0 0 0 0 TIMING: 56500 CPU: 5448.52, 0.0968053/step Wall: 5585.44, 0.0998672/step, 1.20673 hours remaining, 25132 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 56500 239.7638 671.5495 308.3553 36.4173 -22936.1300 1541.3022 3.7744 0.0000 4308.6419 -15826.3258 310.4980 -15808.0293 -15807.2587 311.2907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56500 WRITING COORDINATES TO DCD FILE AT STEP 56500 WRITING COORDINATES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56550 0 0 0 0 0 0 0 0 0 GPRESSURE: 56550 0 0 0 0 0 0 0 0 0 PRESSAVG: 56550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56550 0 0 0 0 0 0 0 0 0 ENERGY: 56550 222.2785 680.4692 306.7894 46.7140 -22918.4310 1568.3690 4.8472 0.0000 4258.5799 -15830.3836 306.8903 -15811.8267 -15812.5022 308.8303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56550 WRITING COORDINATES TO DCD FILE AT STEP 56550 WRITING COORDINATES TO RESTART FILE AT STEP 56550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56600 0 0 0 0 0 0 0 0 0 GPRESSURE: 56600 0 0 0 0 0 0 0 0 0 PRESSAVG: 56600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56600 0 0 0 0 0 0 0 0 0 ENERGY: 56600 245.2738 737.3380 308.2878 46.8181 -23010.8031 1649.6920 2.9931 0.0000 4211.0782 -15809.3221 303.4671 -15790.7986 -15792.2080 305.0657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56600 WRITING COORDINATES TO DCD FILE AT STEP 56600 WRITING COORDINATES TO RESTART FILE AT STEP 56600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56650 0 0 0 0 0 0 0 0 0 GPRESSURE: 56650 0 0 0 0 0 0 0 0 0 PRESSAVG: 56650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56650 0 0 0 0 0 0 0 0 0 ENERGY: 56650 218.6558 727.5250 313.9825 49.8750 -23037.1822 1673.6389 3.1291 0.0000 4263.0637 -15787.3122 307.2134 -15768.1080 -15770.3596 309.4813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56650 WRITING COORDINATES TO DCD FILE AT STEP 56650 WRITING COORDINATES TO RESTART FILE AT STEP 56650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56700 0 0 0 0 0 0 0 0 0 GPRESSURE: 56700 0 0 0 0 0 0 0 0 0 PRESSAVG: 56700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56700 0 0 0 0 0 0 0 0 0 ENERGY: 56700 218.3974 722.1946 309.3306 50.1434 -23171.1074 1759.8679 3.8313 0.0000 4284.1412 -15823.2010 308.7323 -15805.2723 -15802.3866 310.3422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56700 WRITING COORDINATES TO DCD FILE AT STEP 56700 WRITING COORDINATES TO RESTART FILE AT STEP 56700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56750 0 0 0 0 0 0 0 0 0 GPRESSURE: 56750 0 0 0 0 0 0 0 0 0 PRESSAVG: 56750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56750 0 0 0 0 0 0 0 0 0 ENERGY: 56750 255.0852 701.9804 310.8591 51.5768 -23213.0271 1785.9806 4.0361 0.0000 4323.3177 -15780.1912 311.5556 -15760.6406 -15765.4055 309.0908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56750 WRITING COORDINATES TO DCD FILE AT STEP 56750 WRITING COORDINATES TO RESTART FILE AT STEP 56750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56800 0 0 0 0 0 0 0 0 0 GPRESSURE: 56800 0 0 0 0 0 0 0 0 0 PRESSAVG: 56800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56800 0 0 0 0 0 0 0 0 0 ENERGY: 56800 243.9342 710.6176 305.0186 38.6602 -23034.8596 1655.0593 3.7991 0.0000 4311.1170 -15766.6536 310.6763 -15749.4832 -15745.3833 308.2930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56800 WRITING COORDINATES TO DCD FILE AT STEP 56800 WRITING COORDINATES TO RESTART FILE AT STEP 56800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56850 0 0 0 0 0 0 0 0 0 GPRESSURE: 56850 0 0 0 0 0 0 0 0 0 PRESSAVG: 56850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56850 0 0 0 0 0 0 0 0 0 ENERGY: 56850 249.2223 717.8010 303.4692 39.9382 -23046.8427 1661.7285 2.5946 0.0000 4305.3242 -15766.7648 310.2589 -15747.6625 -15750.3680 311.2615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56850 WRITING COORDINATES TO DCD FILE AT STEP 56850 WRITING COORDINATES TO RESTART FILE AT STEP 56850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56900 0 0 0 0 0 0 0 0 0 GPRESSURE: 56900 0 0 0 0 0 0 0 0 0 PRESSAVG: 56900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56900 0 0 0 0 0 0 0 0 0 ENERGY: 56900 238.4317 666.9372 312.7028 50.6109 -22922.5712 1553.0922 5.7795 0.0000 4310.4933 -15784.5236 310.6314 -15765.5503 -15768.0324 310.6321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56900 WRITING COORDINATES TO DCD FILE AT STEP 56900 WRITING COORDINATES TO RESTART FILE AT STEP 56900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56950 0 0 0 0 0 0 0 0 0 GPRESSURE: 56950 0 0 0 0 0 0 0 0 0 PRESSAVG: 56950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56950 0 0 0 0 0 0 0 0 0 ENERGY: 56950 246.4933 701.5698 294.3167 42.3141 -23022.8894 1571.0768 5.3891 0.0000 4340.8661 -15820.8636 312.8202 -15803.8867 -15798.5010 308.5779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56950 WRITING COORDINATES TO DCD FILE AT STEP 56950 WRITING COORDINATES TO RESTART FILE AT STEP 56950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57000 0 0 0 0 0 0 0 0 0 GPRESSURE: 57000 0 0 0 0 0 0 0 0 0 PRESSAVG: 57000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57000 0 0 0 0 0 0 0 0 0 TIMING: 57000 CPU: 5496.8, 0.0965573/step Wall: 5634.86, 0.0988357/step, 1.18054 hours remaining, 25172 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 57000 250.3698 712.3751 307.4814 33.4396 -23038.3864 1713.1719 4.9920 0.0000 4233.0233 -15783.5333 305.0486 -15763.3174 -15771.1483 307.7018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57050 0 0 0 0 0 0 0 0 0 GPRESSURE: 57050 0 0 0 0 0 0 0 0 0 PRESSAVG: 57050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57050 0 0 0 0 0 0 0 0 0 ENERGY: 57050 228.2117 735.3386 304.6585 42.1818 -23019.0271 1634.0254 5.8589 0.0000 4297.1236 -15771.6287 309.6679 -15751.9301 -15757.6477 309.6880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57050 WRITING COORDINATES TO DCD FILE AT STEP 57050 WRITING COORDINATES TO RESTART FILE AT STEP 57050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57100 0 0 0 0 0 0 0 0 0 GPRESSURE: 57100 0 0 0 0 0 0 0 0 0 PRESSAVG: 57100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57100 0 0 0 0 0 0 0 0 0 ENERGY: 57100 243.7659 707.7643 292.6061 48.6469 -23075.4074 1683.8552 2.2208 0.0000 4305.8893 -15790.6589 310.2996 -15772.3215 -15772.3654 308.5969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57100 WRITING COORDINATES TO DCD FILE AT STEP 57100 WRITING COORDINATES TO RESTART FILE AT STEP 57100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57150 0 0 0 0 0 0 0 0 0 GPRESSURE: 57150 0 0 0 0 0 0 0 0 0 PRESSAVG: 57150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57150 0 0 0 0 0 0 0 0 0 ENERGY: 57150 225.2035 727.4198 308.6173 37.2437 -23064.6179 1648.1438 2.2374 0.0000 4297.4483 -15818.3041 309.6913 -15799.4398 -15801.7433 306.2743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57150 WRITING COORDINATES TO DCD FILE AT STEP 57150 WRITING COORDINATES TO RESTART FILE AT STEP 57150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57200 0 0 0 0 0 0 0 0 0 GPRESSURE: 57200 0 0 0 0 0 0 0 0 0 PRESSAVG: 57200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57200 0 0 0 0 0 0 0 0 0 ENERGY: 57200 241.4434 688.2494 310.1528 40.1350 -22981.0831 1634.8714 4.9840 0.0000 4294.1139 -15767.1331 309.4510 -15749.2023 -15749.7989 307.0820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57200 WRITING COORDINATES TO DCD FILE AT STEP 57200 WRITING COORDINATES TO RESTART FILE AT STEP 57200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57250 0 0 0 0 0 0 0 0 0 GPRESSURE: 57250 0 0 0 0 0 0 0 0 0 PRESSAVG: 57250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57250 0 0 0 0 0 0 0 0 0 ENERGY: 57250 236.7342 716.6352 307.7077 48.3023 -22901.9165 1542.4124 5.6664 0.0000 4244.6189 -15799.8394 305.8842 -15780.7182 -15784.4960 309.5582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57250 WRITING COORDINATES TO DCD FILE AT STEP 57250 WRITING COORDINATES TO RESTART FILE AT STEP 57250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57300 0 0 0 0 0 0 0 0 0 GPRESSURE: 57300 0 0 0 0 0 0 0 0 0 PRESSAVG: 57300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57300 0 0 0 0 0 0 0 0 0 ENERGY: 57300 241.6426 704.1969 292.0531 38.6784 -22993.0349 1666.5642 3.5925 0.0000 4213.9631 -15832.3441 303.6750 -15813.3539 -15816.8658 306.9697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57300 WRITING COORDINATES TO DCD FILE AT STEP 57300 WRITING COORDINATES TO RESTART FILE AT STEP 57300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57350 0 0 0 0 0 0 0 0 0 GPRESSURE: 57350 0 0 0 0 0 0 0 0 0 PRESSAVG: 57350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57350 0 0 0 0 0 0 0 0 0 ENERGY: 57350 246.4126 736.6973 298.2564 43.9405 -22942.5319 1578.8121 4.1811 0.0000 4297.8519 -15736.3800 309.7204 -15719.0729 -15717.1630 307.6834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57350 WRITING COORDINATES TO DCD FILE AT STEP 57350 WRITING COORDINATES TO RESTART FILE AT STEP 57350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57400 0 0 0 0 0 0 0 0 0 GPRESSURE: 57400 0 0 0 0 0 0 0 0 0 PRESSAVG: 57400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57400 0 0 0 0 0 0 0 0 0 ENERGY: 57400 255.3859 747.4562 311.4479 42.6927 -22920.0998 1589.0242 3.5144 0.0000 4232.3078 -15738.2706 304.9970 -15717.5116 -15726.6782 309.6610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57400 WRITING COORDINATES TO DCD FILE AT STEP 57400 WRITING COORDINATES TO RESTART FILE AT STEP 57400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57450 0 0 0 0 0 0 0 0 0 GPRESSURE: 57450 0 0 0 0 0 0 0 0 0 PRESSAVG: 57450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57450 0 0 0 0 0 0 0 0 0 ENERGY: 57450 267.0303 708.1258 311.3805 46.3155 -22899.2421 1480.8709 6.4571 0.0000 4359.1463 -15719.9156 314.1375 -15702.4510 -15698.7881 309.0096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57450 WRITING COORDINATES TO DCD FILE AT STEP 57450 WRITING COORDINATES TO RESTART FILE AT STEP 57450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57500 0 0 0 0 0 0 0 0 0 GPRESSURE: 57500 0 0 0 0 0 0 0 0 0 PRESSAVG: 57500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57500 0 0 0 0 0 0 0 0 0 TIMING: 57500 CPU: 5544.66, 0.0957194/step Wall: 5683.94, 0.0981599/step, 1.15883 hours remaining, 25172 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 57500 252.8398 705.7236 309.3237 44.4367 -22982.3640 1553.1533 3.6757 0.0000 4366.8356 -15746.3757 314.6916 -15724.5072 -15737.7289 312.9286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 WRITING COORDINATES TO DCD FILE AT STEP 57500 WRITING COORDINATES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57550 0 0 0 0 0 0 0 0 0 GPRESSURE: 57550 0 0 0 0 0 0 0 0 0 PRESSAVG: 57550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57550 0 0 0 0 0 0 0 0 0 ENERGY: 57550 239.2065 702.9199 316.2223 41.4964 -22995.8308 1644.5591 4.5744 0.0000 4264.3274 -15782.5248 307.3045 -15763.4246 -15766.2821 310.2576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57550 WRITING COORDINATES TO DCD FILE AT STEP 57550 WRITING COORDINATES TO RESTART FILE AT STEP 57550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57600 0 0 0 0 0 0 0 0 0 GPRESSURE: 57600 0 0 0 0 0 0 0 0 0 PRESSAVG: 57600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57600 0 0 0 0 0 0 0 0 0 ENERGY: 57600 237.4671 683.5008 297.2824 42.9655 -22918.9881 1604.7369 5.5651 0.0000 4273.1558 -15774.3146 307.9407 -15756.8776 -15754.3412 310.4185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57600 WRITING COORDINATES TO DCD FILE AT STEP 57600 WRITING COORDINATES TO RESTART FILE AT STEP 57600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57650 0 0 0 0 0 0 0 0 0 GPRESSURE: 57650 0 0 0 0 0 0 0 0 0 PRESSAVG: 57650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57650 0 0 0 0 0 0 0 0 0 ENERGY: 57650 213.4838 703.6189 312.6143 41.4024 -23035.7447 1648.7125 2.6749 0.0000 4365.4824 -15747.7553 314.5941 -15731.6012 -15724.2056 309.9329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57650 WRITING COORDINATES TO DCD FILE AT STEP 57650 WRITING COORDINATES TO RESTART FILE AT STEP 57650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57700 0 0 0 0 0 0 0 0 0 GPRESSURE: 57700 0 0 0 0 0 0 0 0 0 PRESSAVG: 57700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57700 0 0 0 0 0 0 0 0 0 ENERGY: 57700 222.6360 713.1592 311.7333 49.9117 -23003.7966 1615.3449 2.8235 0.0000 4290.5972 -15797.5909 309.1976 -15778.6406 -15781.8272 310.8762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57700 WRITING COORDINATES TO DCD FILE AT STEP 57700 WRITING COORDINATES TO RESTART FILE AT STEP 57700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57750 0 0 0 0 0 0 0 0 0 GPRESSURE: 57750 0 0 0 0 0 0 0 0 0 PRESSAVG: 57750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57750 0 0 0 0 0 0 0 0 0 ENERGY: 57750 256.3218 727.1095 316.0345 47.7329 -23063.5556 1655.9236 4.4905 0.0000 4262.9519 -15792.9909 307.2054 -15774.4051 -15776.8993 308.8632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57750 WRITING COORDINATES TO DCD FILE AT STEP 57750 WRITING COORDINATES TO RESTART FILE AT STEP 57750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57800 0 0 0 0 0 0 0 0 0 GPRESSURE: 57800 0 0 0 0 0 0 0 0 0 PRESSAVG: 57800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57800 0 0 0 0 0 0 0 0 0 ENERGY: 57800 230.8557 694.2501 305.1431 39.4398 -23128.6974 1696.3162 3.6057 0.0000 4329.6186 -15829.4682 312.0096 -15810.2587 -15812.6087 309.2982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57800 WRITING COORDINATES TO DCD FILE AT STEP 57800 WRITING COORDINATES TO RESTART FILE AT STEP 57800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57850 0 0 0 0 0 0 0 0 0 GPRESSURE: 57850 0 0 0 0 0 0 0 0 0 PRESSAVG: 57850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57850 0 0 0 0 0 0 0 0 0 ENERGY: 57850 256.3070 693.9230 320.4781 41.3163 -23036.9493 1646.4468 2.8632 0.0000 4288.0645 -15787.5503 309.0151 -15769.9212 -15768.5841 308.0608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57850 WRITING COORDINATES TO DCD FILE AT STEP 57850 WRITING COORDINATES TO RESTART FILE AT STEP 57850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57900 0 0 0 0 0 0 0 0 0 GPRESSURE: 57900 0 0 0 0 0 0 0 0 0 PRESSAVG: 57900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57900 0 0 0 0 0 0 0 0 0 ENERGY: 57900 218.7467 747.2770 305.7957 41.2840 -23059.7345 1652.4637 2.4976 0.0000 4295.2428 -15796.4271 309.5324 -15778.9301 -15776.2398 308.7599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57900 WRITING COORDINATES TO DCD FILE AT STEP 57900 WRITING COORDINATES TO RESTART FILE AT STEP 57900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57950 0 0 0 0 0 0 0 0 0 GPRESSURE: 57950 0 0 0 0 0 0 0 0 0 PRESSAVG: 57950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57950 0 0 0 0 0 0 0 0 0 ENERGY: 57950 243.4486 716.9912 303.5557 47.4620 -22948.2693 1587.1642 3.2619 0.0000 4299.0703 -15747.3154 309.8082 -15729.2241 -15728.6498 309.7217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57950 WRITING COORDINATES TO DCD FILE AT STEP 57950 WRITING COORDINATES TO RESTART FILE AT STEP 57950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58000 0 0 0 0 0 0 0 0 0 GPRESSURE: 58000 0 0 0 0 0 0 0 0 0 PRESSAVG: 58000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58000 0 0 0 0 0 0 0 0 0 TIMING: 58000 CPU: 5592.65, 0.0959834/step Wall: 5733.09, 0.0983178/step, 1.14704 hours remaining, 25212 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 58000 247.6807 744.8162 323.5436 42.9169 -23059.9573 1742.4500 3.7820 0.0000 4260.4909 -15694.2769 307.0280 -15675.8819 -15675.2627 311.3427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 WRITING COORDINATES TO DCD FILE AT STEP 58000 WRITING COORDINATES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58050 0 0 0 0 0 0 0 0 0 GPRESSURE: 58050 0 0 0 0 0 0 0 0 0 PRESSAVG: 58050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58050 0 0 0 0 0 0 0 0 0 ENERGY: 58050 248.7905 760.9594 310.2858 42.9548 -23127.0826 1716.7411 2.8510 0.0000 4349.0080 -15695.4920 313.4069 -15677.0579 -15675.0055 313.9236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58050 WRITING COORDINATES TO DCD FILE AT STEP 58050 WRITING COORDINATES TO RESTART FILE AT STEP 58050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58100 0 0 0 0 0 0 0 0 0 GPRESSURE: 58100 0 0 0 0 0 0 0 0 0 PRESSAVG: 58100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58100 0 0 0 0 0 0 0 0 0 ENERGY: 58100 242.6722 766.5097 308.7150 41.9653 -23036.1324 1625.5543 3.1859 0.0000 4283.3875 -15764.1425 308.6780 -15743.6155 -15748.8579 309.8035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58100 WRITING COORDINATES TO DCD FILE AT STEP 58100 WRITING COORDINATES TO RESTART FILE AT STEP 58100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58150 0 0 0 0 0 0 0 0 0 GPRESSURE: 58150 0 0 0 0 0 0 0 0 0 PRESSAVG: 58150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58150 0 0 0 0 0 0 0 0 0 ENERGY: 58150 241.9923 720.4471 313.0882 38.4450 -22953.8939 1623.1738 2.8480 0.0000 4332.5395 -15681.3601 312.2201 -15662.7843 -15660.8257 314.5664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58150 WRITING COORDINATES TO DCD FILE AT STEP 58150 WRITING COORDINATES TO RESTART FILE AT STEP 58150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58200 0 0 0 0 0 0 0 0 0 GPRESSURE: 58200 0 0 0 0 0 0 0 0 0 PRESSAVG: 58200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58200 0 0 0 0 0 0 0 0 0 ENERGY: 58200 247.6612 752.0103 300.6928 51.0265 -22934.3528 1539.1026 2.1237 0.0000 4394.3819 -15647.3538 316.6767 -15628.0746 -15631.2802 309.2986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58200 WRITING COORDINATES TO DCD FILE AT STEP 58200 WRITING COORDINATES TO RESTART FILE AT STEP 58200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58250 0 0 0 0 0 0 0 0 0 GPRESSURE: 58250 0 0 0 0 0 0 0 0 0 PRESSAVG: 58250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58250 0 0 0 0 0 0 0 0 0 ENERGY: 58250 233.2958 718.5634 313.4938 43.7739 -22935.8908 1663.9006 4.6935 0.0000 4369.4150 -15588.7549 314.8775 -15570.1266 -15569.4088 314.1568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58250 WRITING COORDINATES TO DCD FILE AT STEP 58250 WRITING COORDINATES TO RESTART FILE AT STEP 58250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58300 0 0 0 0 0 0 0 0 0 GPRESSURE: 58300 0 0 0 0 0 0 0 0 0 PRESSAVG: 58300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58300 0 0 0 0 0 0 0 0 0 ENERGY: 58300 250.5923 737.0686 294.9370 37.0717 -22851.2984 1638.9206 3.3351 0.0000 4334.3866 -15554.9865 312.3532 -15537.9663 -15532.0381 313.0798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58300 WRITING COORDINATES TO DCD FILE AT STEP 58300 WRITING COORDINATES TO RESTART FILE AT STEP 58300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58350 0 0 0 0 0 0 0 0 0 GPRESSURE: 58350 0 0 0 0 0 0 0 0 0 PRESSAVG: 58350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58350 0 0 0 0 0 0 0 0 0 ENERGY: 58350 239.4819 741.6820 312.6375 38.0695 -22768.2962 1498.6501 2.7888 0.0000 4301.8341 -15633.1521 310.0074 -15615.9585 -15610.6964 310.3642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58350 WRITING COORDINATES TO DCD FILE AT STEP 58350 WRITING COORDINATES TO RESTART FILE AT STEP 58350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58400 0 0 0 0 0 0 0 0 0 GPRESSURE: 58400 0 0 0 0 0 0 0 0 0 PRESSAVG: 58400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58400 0 0 0 0 0 0 0 0 0 ENERGY: 58400 242.9428 704.5942 306.3146 44.2520 -22874.6539 1616.8897 4.7188 0.0000 4393.2565 -15561.6852 316.5956 -15541.3876 -15547.6558 310.6815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58400 WRITING COORDINATES TO DCD FILE AT STEP 58400 WRITING COORDINATES TO RESTART FILE AT STEP 58400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58450 0 0 0 0 0 0 0 0 0 GPRESSURE: 58450 0 0 0 0 0 0 0 0 0 PRESSAVG: 58450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58450 0 0 0 0 0 0 0 0 0 ENERGY: 58450 252.4682 747.1371 294.7376 39.9316 -22887.8038 1649.5322 4.7509 0.0000 4340.7295 -15558.5167 312.8103 -15538.8583 -15542.2701 314.3599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58450 WRITING COORDINATES TO DCD FILE AT STEP 58450 WRITING COORDINATES TO RESTART FILE AT STEP 58450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58500 0 0 0 0 0 0 0 0 0 GPRESSURE: 58500 0 0 0 0 0 0 0 0 0 PRESSAVG: 58500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58500 0 0 0 0 0 0 0 0 0 TIMING: 58500 CPU: 5640.6, 0.0958934/step Wall: 5782.67, 0.099159/step, 1.14308 hours remaining, 25212 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 58500 242.9991 722.1358 292.1024 39.0528 -22872.2246 1656.2023 6.8005 0.0000 4349.5906 -15563.3410 313.4489 -15544.0939 -15546.0416 310.7060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58500 WRITING COORDINATES TO DCD FILE AT STEP 58500 WRITING COORDINATES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58550 0 0 0 0 0 0 0 0 0 GPRESSURE: 58550 0 0 0 0 0 0 0 0 0 PRESSAVG: 58550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58550 0 0 0 0 0 0 0 0 0 ENERGY: 58550 254.3848 733.6244 301.3230 38.3289 -22916.5923 1691.1342 5.6821 0.0000 4353.9112 -15538.2038 313.7602 -15523.2135 -15509.4426 312.8772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58550 WRITING COORDINATES TO DCD FILE AT STEP 58550 WRITING COORDINATES TO RESTART FILE AT STEP 58550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58600 0 0 0 0 0 0 0 0 0 GPRESSURE: 58600 0 0 0 0 0 0 0 0 0 PRESSAVG: 58600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58600 0 0 0 0 0 0 0 0 0 ENERGY: 58600 249.3678 715.2937 316.2114 36.8299 -22883.6563 1637.5566 1.1453 0.0000 4405.5133 -15521.7381 317.4789 -15503.7552 -15499.9916 315.5987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58600 WRITING COORDINATES TO DCD FILE AT STEP 58600 WRITING COORDINATES TO RESTART FILE AT STEP 58600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58650 0 0 0 0 0 0 0 0 0 GPRESSURE: 58650 0 0 0 0 0 0 0 0 0 PRESSAVG: 58650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58650 0 0 0 0 0 0 0 0 0 ENERGY: 58650 242.4966 746.2024 313.1027 46.4442 -22956.8236 1636.2751 5.4006 0.0000 4380.9136 -15585.9883 315.7061 -15567.0725 -15567.8321 314.9532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58650 WRITING COORDINATES TO DCD FILE AT STEP 58650 WRITING COORDINATES TO RESTART FILE AT STEP 58650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58700 0 0 0 0 0 0 0 0 0 GPRESSURE: 58700 0 0 0 0 0 0 0 0 0 PRESSAVG: 58700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58700 0 0 0 0 0 0 0 0 0 ENERGY: 58700 240.3953 717.7430 316.4052 39.5504 -22781.2391 1532.8009 3.4217 0.0000 4342.4708 -15588.4518 312.9358 -15569.7760 -15569.4821 312.4101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58700 WRITING COORDINATES TO DCD FILE AT STEP 58700 WRITING COORDINATES TO RESTART FILE AT STEP 58700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58750 0 0 0 0 0 0 0 0 0 GPRESSURE: 58750 0 0 0 0 0 0 0 0 0 PRESSAVG: 58750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58750 0 0 0 0 0 0 0 0 0 ENERGY: 58750 225.8728 720.2068 316.6468 43.9401 -22888.6030 1602.7049 7.3385 0.0000 4354.5895 -15617.3036 313.8091 -15601.5076 -15590.3104 314.3641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58750 WRITING COORDINATES TO DCD FILE AT STEP 58750 WRITING COORDINATES TO RESTART FILE AT STEP 58750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58800 0 0 0 0 0 0 0 0 0 GPRESSURE: 58800 0 0 0 0 0 0 0 0 0 PRESSAVG: 58800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58800 0 0 0 0 0 0 0 0 0 ENERGY: 58800 223.4945 764.5616 312.5466 42.3830 -23013.2451 1701.2891 0.6717 0.0000 4332.1655 -15636.1332 312.1932 -15615.9547 -15622.2546 317.0555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58800 WRITING COORDINATES TO DCD FILE AT STEP 58800 WRITING COORDINATES TO RESTART FILE AT STEP 58800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58850 0 0 0 0 0 0 0 0 0 GPRESSURE: 58850 0 0 0 0 0 0 0 0 0 PRESSAVG: 58850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58850 0 0 0 0 0 0 0 0 0 ENERGY: 58850 257.0026 725.8938 314.2840 44.2790 -23075.2839 1687.7888 5.4530 0.0000 4418.3356 -15622.2471 318.4029 -15601.4648 -15609.5643 316.6800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58850 WRITING COORDINATES TO DCD FILE AT STEP 58850 WRITING COORDINATES TO RESTART FILE AT STEP 58850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58900 0 0 0 0 0 0 0 0 0 GPRESSURE: 58900 0 0 0 0 0 0 0 0 0 PRESSAVG: 58900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58900 0 0 0 0 0 0 0 0 0 ENERGY: 58900 250.0427 704.3051 311.5515 45.2083 -22979.5166 1603.7929 4.6109 0.0000 4434.4679 -15625.5372 319.5655 -15608.0377 -15603.1694 314.3288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58900 WRITING COORDINATES TO DCD FILE AT STEP 58900 WRITING COORDINATES TO RESTART FILE AT STEP 58900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58950 0 0 0 0 0 0 0 0 0 GPRESSURE: 58950 0 0 0 0 0 0 0 0 0 PRESSAVG: 58950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58950 0 0 0 0 0 0 0 0 0 ENERGY: 58950 227.4411 740.9241 303.0037 43.8175 -22938.4403 1667.7756 4.0115 0.0000 4328.1342 -15623.3325 311.9026 -15605.9841 -15601.2752 315.2985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58950 WRITING COORDINATES TO DCD FILE AT STEP 58950 WRITING COORDINATES TO RESTART FILE AT STEP 58950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59000 0 0 0 0 0 0 0 0 0 GPRESSURE: 59000 0 0 0 0 0 0 0 0 0 PRESSAVG: 59000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59000 0 0 0 0 0 0 0 0 0 TIMING: 59000 CPU: 5688.45, 0.0957095/step Wall: 5831.6, 0.0978426/step, 1.11432 hours remaining, 25212 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 59000 243.2419 698.4268 308.2293 36.7130 -22832.3991 1581.7377 2.9517 0.0000 4302.6626 -15658.4361 310.0671 -15640.0426 -15639.8536 310.4465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 WRITING COORDINATES TO DCD FILE AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59050 0 0 0 0 0 0 0 0 0 GPRESSURE: 59050 0 0 0 0 0 0 0 0 0 PRESSAVG: 59050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59050 0 0 0 0 0 0 0 0 0 ENERGY: 59050 247.4418 712.1782 310.5656 40.7087 -22893.8137 1606.1998 2.6874 0.0000 4318.2360 -15655.7961 311.1893 -15637.7744 -15635.7396 309.4528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59050 WRITING COORDINATES TO DCD FILE AT STEP 59050 WRITING COORDINATES TO RESTART FILE AT STEP 59050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59100 0 0 0 0 0 0 0 0 0 GPRESSURE: 59100 0 0 0 0 0 0 0 0 0 PRESSAVG: 59100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59100 0 0 0 0 0 0 0 0 0 ENERGY: 59100 229.0345 728.2707 307.1982 35.9253 -22789.7185 1548.6063 3.5317 0.0000 4293.1791 -15643.9727 309.3836 -15626.5560 -15622.1392 309.0401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59100 WRITING COORDINATES TO DCD FILE AT STEP 59100 WRITING COORDINATES TO RESTART FILE AT STEP 59100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59150 0 0 0 0 0 0 0 0 0 GPRESSURE: 59150 0 0 0 0 0 0 0 0 0 PRESSAVG: 59150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59150 0 0 0 0 0 0 0 0 0 ENERGY: 59150 228.2528 749.1197 307.0216 38.5055 -22895.5045 1597.8339 4.0793 0.0000 4350.9762 -15619.7155 313.5487 -15601.1694 -15601.9329 309.8942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59150 WRITING COORDINATES TO DCD FILE AT STEP 59150 WRITING COORDINATES TO RESTART FILE AT STEP 59150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59200 0 0 0 0 0 0 0 0 0 GPRESSURE: 59200 0 0 0 0 0 0 0 0 0 PRESSAVG: 59200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59200 0 0 0 0 0 0 0 0 0 ENERGY: 59200 234.6186 692.9822 313.0384 34.9507 -22695.7006 1521.4298 4.0337 0.0000 4208.3916 -15686.2556 303.2735 -15668.3141 -15666.2002 308.1867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59200 WRITING COORDINATES TO DCD FILE AT STEP 59200 WRITING COORDINATES TO RESTART FILE AT STEP 59200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59250 0 0 0 0 0 0 0 0 0 GPRESSURE: 59250 0 0 0 0 0 0 0 0 0 PRESSAVG: 59250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59250 0 0 0 0 0 0 0 0 0 ENERGY: 59250 237.4249 715.3559 301.7341 41.6123 -22759.2515 1564.7214 6.0475 0.0000 4282.4069 -15609.9485 308.6074 -15592.4907 -15590.3053 308.6905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59250 WRITING COORDINATES TO DCD FILE AT STEP 59250 WRITING COORDINATES TO RESTART FILE AT STEP 59250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59300 0 0 0 0 0 0 0 0 0 GPRESSURE: 59300 0 0 0 0 0 0 0 0 0 PRESSAVG: 59300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59300 0 0 0 0 0 0 0 0 0 ENERGY: 59300 249.9093 716.4245 302.4537 39.4212 -22930.3594 1676.7354 4.3140 0.0000 4327.6493 -15613.4521 311.8677 -15595.6444 -15593.6373 311.0351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59300 WRITING COORDINATES TO DCD FILE AT STEP 59300 WRITING COORDINATES TO RESTART FILE AT STEP 59300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59350 0 0 0 0 0 0 0 0 0 GPRESSURE: 59350 0 0 0 0 0 0 0 0 0 PRESSAVG: 59350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59350 0 0 0 0 0 0 0 0 0 ENERGY: 59350 229.1162 703.3511 308.2247 41.3866 -22776.8544 1596.0264 5.2753 0.0000 4306.6121 -15586.8620 310.3517 -15568.6236 -15567.9311 313.0794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59350 WRITING COORDINATES TO DCD FILE AT STEP 59350 WRITING COORDINATES TO RESTART FILE AT STEP 59350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59400 0 0 0 0 0 0 0 0 0 GPRESSURE: 59400 0 0 0 0 0 0 0 0 0 PRESSAVG: 59400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59400 0 0 0 0 0 0 0 0 0 ENERGY: 59400 240.0997 724.8644 311.3138 41.7577 -22871.6970 1633.5318 4.3057 0.0000 4337.5223 -15578.3015 312.5792 -15560.2492 -15559.0607 310.9550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59400 WRITING COORDINATES TO DCD FILE AT STEP 59400 WRITING COORDINATES TO RESTART FILE AT STEP 59400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59450 0 0 0 0 0 0 0 0 0 GPRESSURE: 59450 0 0 0 0 0 0 0 0 0 PRESSAVG: 59450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59450 0 0 0 0 0 0 0 0 0 ENERGY: 59450 241.3029 729.0486 296.3355 41.2988 -22837.6334 1659.0661 6.4571 0.0000 4331.2759 -15532.8485 312.1291 -15513.2681 -15518.1352 314.0176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59450 WRITING COORDINATES TO DCD FILE AT STEP 59450 WRITING COORDINATES TO RESTART FILE AT STEP 59450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59500 0 0 0 0 0 0 0 0 0 GPRESSURE: 59500 0 0 0 0 0 0 0 0 0 PRESSAVG: 59500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59500 0 0 0 0 0 0 0 0 0 TIMING: 59500 CPU: 5736.31, 0.0957194/step Wall: 5880.68, 0.0981766/step, 1.10449 hours remaining, 25212 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 59500 225.7326 715.0416 300.1148 37.7014 -22785.8386 1600.5260 3.3162 0.0000 4354.2956 -15549.1105 313.7879 -15532.0703 -15527.7443 314.4824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 WRITING COORDINATES TO DCD FILE AT STEP 59500 WRITING COORDINATES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59550 0 0 0 0 0 0 0 0 0 GPRESSURE: 59550 0 0 0 0 0 0 0 0 0 PRESSAVG: 59550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59550 0 0 0 0 0 0 0 0 0 ENERGY: 59550 210.2797 725.9146 312.2695 42.8873 -22830.3990 1604.0185 1.9170 0.0000 4303.3199 -15629.7925 310.1144 -15612.6141 -15607.9095 312.7989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59550 WRITING COORDINATES TO DCD FILE AT STEP 59550 WRITING COORDINATES TO RESTART FILE AT STEP 59550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59600 0 0 0 0 0 0 0 0 0 GPRESSURE: 59600 0 0 0 0 0 0 0 0 0 PRESSAVG: 59600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59600 0 0 0 0 0 0 0 0 0 ENERGY: 59600 227.3575 708.4072 301.5818 43.8509 -22901.8804 1596.8396 5.9288 0.0000 4325.6862 -15692.2284 311.7262 -15673.9455 -15673.4063 309.9568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59600 WRITING COORDINATES TO DCD FILE AT STEP 59600 WRITING COORDINATES TO RESTART FILE AT STEP 59600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59650 0 0 0 0 0 0 0 0 0 GPRESSURE: 59650 0 0 0 0 0 0 0 0 0 PRESSAVG: 59650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59650 0 0 0 0 0 0 0 0 0 ENERGY: 59650 235.0034 709.2176 309.5911 41.5669 -22814.2858 1563.1399 3.3692 0.0000 4251.6135 -15700.7841 306.3883 -15683.5516 -15679.5740 309.3014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59650 WRITING COORDINATES TO DCD FILE AT STEP 59650 WRITING COORDINATES TO RESTART FILE AT STEP 59650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59700 0 0 0 0 0 0 0 0 0 GPRESSURE: 59700 0 0 0 0 0 0 0 0 0 PRESSAVG: 59700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59700 0 0 0 0 0 0 0 0 0 ENERGY: 59700 229.1902 717.8417 301.4783 41.7396 -22877.9396 1594.4474 4.0249 0.0000 4342.2388 -15646.9788 312.9191 -15629.8583 -15625.9063 310.5857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59700 WRITING COORDINATES TO DCD FILE AT STEP 59700 WRITING COORDINATES TO RESTART FILE AT STEP 59700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59750 0 0 0 0 0 0 0 0 0 GPRESSURE: 59750 0 0 0 0 0 0 0 0 0 PRESSAVG: 59750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59750 0 0 0 0 0 0 0 0 0 ENERGY: 59750 253.7651 692.0052 328.4506 39.0923 -22916.5044 1648.1334 6.4779 0.0000 4290.8807 -15657.6991 309.2180 -15638.9982 -15639.8151 312.0980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59750 WRITING COORDINATES TO DCD FILE AT STEP 59750 WRITING COORDINATES TO RESTART FILE AT STEP 59750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59800 0 0 0 0 0 0 0 0 0 GPRESSURE: 59800 0 0 0 0 0 0 0 0 0 PRESSAVG: 59800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59800 0 0 0 0 0 0 0 0 0 ENERGY: 59800 261.6005 707.3675 306.4648 36.7248 -23029.4768 1653.3948 3.4941 0.0000 4343.4474 -15716.9827 313.0062 -15698.0614 -15699.0142 309.1368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59800 WRITING COORDINATES TO DCD FILE AT STEP 59800 WRITING COORDINATES TO RESTART FILE AT STEP 59800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59850 0 0 0 0 0 0 0 0 0 GPRESSURE: 59850 0 0 0 0 0 0 0 0 0 PRESSAVG: 59850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59850 0 0 0 0 0 0 0 0 0 ENERGY: 59850 216.0970 732.8401 301.2914 35.4298 -22882.8363 1545.8209 3.3744 0.0000 4272.3674 -15775.6152 307.8839 -15756.7935 -15757.1039 308.1989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59850 WRITING COORDINATES TO DCD FILE AT STEP 59850 WRITING COORDINATES TO RESTART FILE AT STEP 59850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59900 0 0 0 0 0 0 0 0 0 GPRESSURE: 59900 0 0 0 0 0 0 0 0 0 PRESSAVG: 59900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59900 0 0 0 0 0 0 0 0 0 ENERGY: 59900 238.5807 707.1390 317.7387 41.2223 -22910.6130 1604.1128 5.8614 0.0000 4229.4836 -15766.4745 304.7935 -15750.4286 -15741.0890 306.3899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59900 WRITING COORDINATES TO DCD FILE AT STEP 59900 WRITING COORDINATES TO RESTART FILE AT STEP 59900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59950 0 0 0 0 0 0 0 0 0 GPRESSURE: 59950 0 0 0 0 0 0 0 0 0 PRESSAVG: 59950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59950 0 0 0 0 0 0 0 0 0 ENERGY: 59950 240.7568 700.2858 308.4731 46.4597 -22969.9449 1642.6490 4.7091 0.0000 4305.8127 -15720.7987 310.2941 -15702.7506 -15702.7648 308.5859 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59950 WRITING COORDINATES TO DCD FILE AT STEP 59950 WRITING COORDINATES TO RESTART FILE AT STEP 59950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60000 0 0 0 0 0 0 0 0 0 GPRESSURE: 60000 0 0 0 0 0 0 0 0 0 PRESSAVG: 60000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60000 0 0 0 0 0 0 0 0 0 TIMING: 60000 CPU: 5784.32, 0.0960274/step Wall: 5930.03, 0.0986863/step, 1.09651 hours remaining, 25256 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 60000 233.1797 693.4611 307.5648 53.1209 -23042.9574 1652.5057 2.6577 0.0000 4348.0782 -15752.3893 313.3399 -15735.7416 -15729.5915 310.6339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60050 0 0 0 0 0 0 0 0 0 GPRESSURE: 60050 0 0 0 0 0 0 0 0 0 PRESSAVG: 60050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60050 0 0 0 0 0 0 0 0 0 ENERGY: 60050 247.7829 714.1153 305.5729 40.4193 -22857.1432 1540.8494 6.9234 0.0000 4303.3019 -15698.1779 310.1131 -15678.7003 -15683.0232 312.2959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60050 WRITING COORDINATES TO DCD FILE AT STEP 60050 WRITING COORDINATES TO RESTART FILE AT STEP 60050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60100 0 0 0 0 0 0 0 0 0 GPRESSURE: 60100 0 0 0 0 0 0 0 0 0 PRESSAVG: 60100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60100 0 0 0 0 0 0 0 0 0 ENERGY: 60100 245.0240 700.3868 313.5648 50.6084 -23008.9277 1659.6699 4.3434 0.0000 4301.7413 -15733.5890 310.0007 -15713.7032 -15719.3670 308.9346 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60100 WRITING COORDINATES TO DCD FILE AT STEP 60100 WRITING COORDINATES TO RESTART FILE AT STEP 60100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60150 0 0 0 0 0 0 0 0 0 GPRESSURE: 60150 0 0 0 0 0 0 0 0 0 PRESSAVG: 60150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60150 0 0 0 0 0 0 0 0 0 ENERGY: 60150 247.1011 722.0332 283.7139 36.0583 -22882.7394 1518.0901 2.9092 0.0000 4317.6436 -15755.1898 311.1467 -15735.1714 -15741.5217 310.8231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60150 WRITING COORDINATES TO DCD FILE AT STEP 60150 WRITING COORDINATES TO RESTART FILE AT STEP 60150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60200 0 0 0 0 0 0 0 0 0 GPRESSURE: 60200 0 0 0 0 0 0 0 0 0 PRESSAVG: 60200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60200 0 0 0 0 0 0 0 0 0 ENERGY: 60200 238.4462 715.2976 301.1723 35.5171 -23047.6572 1645.8884 2.1177 0.0000 4333.3082 -15775.9096 312.2755 -15757.3351 -15758.9767 311.2974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60200 WRITING COORDINATES TO DCD FILE AT STEP 60200 WRITING COORDINATES TO RESTART FILE AT STEP 60200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60250 0 0 0 0 0 0 0 0 0 GPRESSURE: 60250 0 0 0 0 0 0 0 0 0 PRESSAVG: 60250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60250 0 0 0 0 0 0 0 0 0 ENERGY: 60250 237.9840 726.4468 320.3223 40.4487 -22874.1965 1543.6087 2.8572 0.0000 4195.0885 -15807.4403 302.3148 -15787.6602 -15795.3016 308.7474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60250 WRITING COORDINATES TO DCD FILE AT STEP 60250 WRITING COORDINATES TO RESTART FILE AT STEP 60250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60300 0 0 0 0 0 0 0 0 0 GPRESSURE: 60300 0 0 0 0 0 0 0 0 0 PRESSAVG: 60300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60300 0 0 0 0 0 0 0 0 0 ENERGY: 60300 232.5660 706.8377 311.2657 46.4069 -23009.5293 1687.1754 3.2353 0.0000 4304.3837 -15717.6587 310.1911 -15699.3567 -15702.1469 308.5023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60300 WRITING COORDINATES TO DCD FILE AT STEP 60300 WRITING COORDINATES TO RESTART FILE AT STEP 60300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60350 0 0 0 0 0 0 0 0 0 GPRESSURE: 60350 0 0 0 0 0 0 0 0 0 PRESSAVG: 60350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60350 0 0 0 0 0 0 0 0 0 ENERGY: 60350 239.0184 742.1698 314.7303 50.6817 -22852.8064 1503.0873 2.3327 0.0000 4290.0520 -15710.7343 309.1583 -15694.7857 -15686.8794 308.8360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60350 WRITING COORDINATES TO DCD FILE AT STEP 60350 WRITING COORDINATES TO RESTART FILE AT STEP 60350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60400 0 0 0 0 0 0 0 0 0 GPRESSURE: 60400 0 0 0 0 0 0 0 0 0 PRESSAVG: 60400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60400 0 0 0 0 0 0 0 0 0 ENERGY: 60400 264.2201 723.6854 303.4050 42.8179 -23053.0577 1696.5543 7.5583 0.0000 4248.4394 -15766.3771 306.1595 -15746.6983 -15752.1991 310.8177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60400 WRITING COORDINATES TO DCD FILE AT STEP 60400 WRITING COORDINATES TO RESTART FILE AT STEP 60400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60450 0 0 0 0 0 0 0 0 0 GPRESSURE: 60450 0 0 0 0 0 0 0 0 0 PRESSAVG: 60450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60450 0 0 0 0 0 0 0 0 0 ENERGY: 60450 246.9977 716.2203 304.9108 39.4020 -22914.3583 1590.9692 3.0739 0.0000 4249.0528 -15763.7316 306.2037 -15745.7112 -15745.4485 308.1215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60450 WRITING COORDINATES TO DCD FILE AT STEP 60450 WRITING COORDINATES TO RESTART FILE AT STEP 60450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60500 0 0 0 0 0 0 0 0 0 GPRESSURE: 60500 0 0 0 0 0 0 0 0 0 PRESSAVG: 60500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60500 0 0 0 0 0 0 0 0 0 TIMING: 60500 CPU: 5832.42, 0.0961894/step Wall: 5979.55, 0.0990528/step, 1.08683 hours remaining, 25296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 60500 232.0355 728.4284 297.0576 40.1475 -22895.0860 1570.8489 3.0969 0.0000 4241.6922 -15781.7790 305.6733 -15763.7940 -15762.8022 305.5049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 WRITING COORDINATES TO DCD FILE AT STEP 60500 WRITING COORDINATES TO RESTART FILE AT STEP 60500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60550 0 0 0 0 0 0 0 0 0 GPRESSURE: 60550 0 0 0 0 0 0 0 0 0 PRESSAVG: 60550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60550 0 0 0 0 0 0 0 0 0 ENERGY: 60550 248.9275 709.2658 291.7002 34.6058 -23161.7280 1765.0434 1.8814 0.0000 4336.1537 -15774.1502 312.4806 -15757.6294 -15751.3684 310.8259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60550 WRITING COORDINATES TO DCD FILE AT STEP 60550 WRITING COORDINATES TO RESTART FILE AT STEP 60550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60600 0 0 0 0 0 0 0 0 0 GPRESSURE: 60600 0 0 0 0 0 0 0 0 0 PRESSAVG: 60600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60600 0 0 0 0 0 0 0 0 0 ENERGY: 60600 222.0595 701.6084 317.2760 43.1175 -23074.7144 1709.5631 4.8226 0.0000 4227.4236 -15848.8436 304.6450 -15830.8798 -15830.1152 307.6505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60600 WRITING COORDINATES TO DCD FILE AT STEP 60600 WRITING COORDINATES TO RESTART FILE AT STEP 60600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60650 0 0 0 0 0 0 0 0 0 GPRESSURE: 60650 0 0 0 0 0 0 0 0 0 PRESSAVG: 60650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60650 0 0 0 0 0 0 0 0 0 ENERGY: 60650 217.7495 720.5685 299.9639 37.6718 -23032.6364 1624.1867 3.7218 0.0000 4215.9488 -15912.8253 303.8181 -15894.4339 -15895.1567 305.5591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60650 WRITING COORDINATES TO DCD FILE AT STEP 60650 WRITING COORDINATES TO RESTART FILE AT STEP 60650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60700 0 0 0 0 0 0 0 0 0 GPRESSURE: 60700 0 0 0 0 0 0 0 0 0 PRESSAVG: 60700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60700 0 0 0 0 0 0 0 0 0 ENERGY: 60700 244.4314 699.5026 305.7362 35.5369 -23096.9959 1626.3157 1.5559 0.0000 4240.9675 -15942.9497 305.6211 -15924.5965 -15925.2006 304.2562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60700 WRITING COORDINATES TO DCD FILE AT STEP 60700 WRITING COORDINATES TO RESTART FILE AT STEP 60700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60750 0 0 0 0 0 0 0 0 0 GPRESSURE: 60750 0 0 0 0 0 0 0 0 0 PRESSAVG: 60750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60750 0 0 0 0 0 0 0 0 0 ENERGY: 60750 222.7269 703.0548 304.0705 35.9289 -23136.3261 1688.6666 1.3014 0.0000 4252.4370 -15928.1401 306.4476 -15911.9796 -15905.5708 305.0929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60750 WRITING COORDINATES TO DCD FILE AT STEP 60750 WRITING COORDINATES TO RESTART FILE AT STEP 60750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60800 0 0 0 0 0 0 0 0 0 GPRESSURE: 60800 0 0 0 0 0 0 0 0 0 PRESSAVG: 60800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60800 0 0 0 0 0 0 0 0 0 ENERGY: 60800 234.5340 742.5817 315.7535 43.8288 -23120.2156 1663.8106 3.7468 0.0000 4259.6257 -15856.3344 306.9657 -15837.7861 -15838.5422 307.1887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60800 WRITING COORDINATES TO DCD FILE AT STEP 60800 WRITING COORDINATES TO RESTART FILE AT STEP 60800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60850 0 0 0 0 0 0 0 0 0 GPRESSURE: 60850 0 0 0 0 0 0 0 0 0 PRESSAVG: 60850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60850 0 0 0 0 0 0 0 0 0 ENERGY: 60850 207.0412 794.4614 303.8762 44.7880 -23027.2292 1669.3727 5.4678 0.0000 4194.1953 -15808.0266 302.2505 -15788.2574 -15794.1714 307.5918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60850 WRITING COORDINATES TO DCD FILE AT STEP 60850 WRITING COORDINATES TO RESTART FILE AT STEP 60850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60900 0 0 0 0 0 0 0 0 0 GPRESSURE: 60900 0 0 0 0 0 0 0 0 0 PRESSAVG: 60900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60900 0 0 0 0 0 0 0 0 0 ENERGY: 60900 253.0910 710.2672 303.6694 42.0830 -23025.3390 1677.6362 3.4566 0.0000 4220.3365 -15814.7992 304.1343 -15799.6093 -15787.9570 306.3942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60900 WRITING COORDINATES TO DCD FILE AT STEP 60900 WRITING COORDINATES TO RESTART FILE AT STEP 60900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60950 0 0 0 0 0 0 0 0 0 GPRESSURE: 60950 0 0 0 0 0 0 0 0 0 PRESSAVG: 60950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60950 0 0 0 0 0 0 0 0 0 ENERGY: 60950 225.8869 726.0792 319.3264 44.5017 -22922.6347 1590.8425 3.4679 0.0000 4179.4064 -15833.1237 301.1847 -15814.6503 -15816.9512 304.0874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60950 WRITING COORDINATES TO DCD FILE AT STEP 60950 WRITING COORDINATES TO RESTART FILE AT STEP 60950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61000 0 0 0 0 0 0 0 0 0 GPRESSURE: 61000 0 0 0 0 0 0 0 0 0 PRESSAVG: 61000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61000 0 0 0 0 0 0 0 0 0 TIMING: 61000 CPU: 5880.37, 0.0958934/step Wall: 6028.77, 0.0984413/step, 1.06645 hours remaining, 25296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 61000 235.8668 742.7638 316.5546 43.2407 -23044.6041 1692.6194 2.3785 0.0000 4179.8092 -15831.3712 301.2138 -15813.3578 -15814.3602 302.9637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE AT STEP 61000 WRITING COORDINATES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61050 0 0 0 0 0 0 0 0 0 GPRESSURE: 61050 0 0 0 0 0 0 0 0 0 PRESSAVG: 61050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61050 0 0 0 0 0 0 0 0 0 ENERGY: 61050 226.3623 713.1512 308.7640 43.1945 -22955.3115 1541.6500 3.8040 0.0000 4246.9439 -15871.4417 306.0518 -15852.1857 -15856.4945 305.1069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61050 WRITING COORDINATES TO DCD FILE AT STEP 61050 WRITING COORDINATES TO RESTART FILE AT STEP 61050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61100 0 0 0 0 0 0 0 0 0 GPRESSURE: 61100 0 0 0 0 0 0 0 0 0 PRESSAVG: 61100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61100 0 0 0 0 0 0 0 0 0 ENERGY: 61100 236.7765 703.6104 313.2182 34.7983 -23072.3013 1733.5959 6.0416 0.0000 4251.2272 -15793.0332 306.3604 -15776.5946 -15772.0754 305.1456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61100 WRITING COORDINATES TO DCD FILE AT STEP 61100 WRITING COORDINATES TO RESTART FILE AT STEP 61100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61150 0 0 0 0 0 0 0 0 0 GPRESSURE: 61150 0 0 0 0 0 0 0 0 0 PRESSAVG: 61150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61150 0 0 0 0 0 0 0 0 0 ENERGY: 61150 234.5912 720.2293 295.2088 44.9863 -23027.1445 1619.4056 2.3714 0.0000 4312.7078 -15797.6441 310.7910 -15780.6122 -15777.3278 307.7191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61150 WRITING COORDINATES TO DCD FILE AT STEP 61150 WRITING COORDINATES TO RESTART FILE AT STEP 61150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61200 0 0 0 0 0 0 0 0 0 GPRESSURE: 61200 0 0 0 0 0 0 0 0 0 PRESSAVG: 61200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61200 0 0 0 0 0 0 0 0 0 ENERGY: 61200 230.8103 733.3378 318.8390 51.1190 -23008.4509 1681.3382 5.7473 0.0000 4204.9976 -15782.2616 303.0289 -15763.7302 -15766.5047 308.5178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61200 WRITING COORDINATES TO DCD FILE AT STEP 61200 WRITING COORDINATES TO RESTART FILE AT STEP 61200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61250 0 0 0 0 0 0 0 0 0 GPRESSURE: 61250 0 0 0 0 0 0 0 0 0 PRESSAVG: 61250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61250 0 0 0 0 0 0 0 0 0 ENERGY: 61250 238.3393 727.2398 322.0873 48.4887 -23001.1647 1569.0198 2.9722 0.0000 4263.5532 -15829.4643 307.2487 -15809.0572 -15816.9139 307.3526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61250 WRITING COORDINATES TO DCD FILE AT STEP 61250 WRITING COORDINATES TO RESTART FILE AT STEP 61250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61300 0 0 0 0 0 0 0 0 0 GPRESSURE: 61300 0 0 0 0 0 0 0 0 0 PRESSAVG: 61300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61300 0 0 0 0 0 0 0 0 0 ENERGY: 61300 252.8098 700.9320 322.4485 48.0504 -23243.0119 1694.6401 5.6388 0.0000 4259.7610 -15958.7314 306.9754 -15940.3962 -15939.7816 306.4318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61300 WRITING COORDINATES TO DCD FILE AT STEP 61300 WRITING COORDINATES TO RESTART FILE AT STEP 61300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61350 0 0 0 0 0 0 0 0 0 GPRESSURE: 61350 0 0 0 0 0 0 0 0 0 PRESSAVG: 61350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61350 0 0 0 0 0 0 0 0 0 ENERGY: 61350 224.6902 720.3174 301.6521 45.1826 -23082.3851 1651.9055 6.9270 0.0000 4245.7430 -15885.9673 305.9652 -15868.4250 -15866.4844 305.3298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61350 WRITING COORDINATES TO DCD FILE AT STEP 61350 WRITING COORDINATES TO RESTART FILE AT STEP 61350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61400 0 0 0 0 0 0 0 0 0 GPRESSURE: 61400 0 0 0 0 0 0 0 0 0 PRESSAVG: 61400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61400 0 0 0 0 0 0 0 0 0 ENERGY: 61400 243.7871 707.9400 315.2028 44.5751 -23084.4910 1665.6423 6.4935 0.0000 4308.1058 -15792.7445 310.4593 -15774.6267 -15774.8023 308.5366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61400 WRITING COORDINATES TO DCD FILE AT STEP 61400 WRITING COORDINATES TO RESTART FILE AT STEP 61400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61450 0 0 0 0 0 0 0 0 0 GPRESSURE: 61450 0 0 0 0 0 0 0 0 0 PRESSAVG: 61450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61450 0 0 0 0 0 0 0 0 0 ENERGY: 61450 254.3988 665.5898 316.1579 33.0010 -23063.5024 1713.6279 5.2541 0.0000 4262.6369 -15812.8360 307.1827 -15795.1771 -15792.2126 308.9260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61450 WRITING COORDINATES TO DCD FILE AT STEP 61450 WRITING COORDINATES TO RESTART FILE AT STEP 61450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61500 0 0 0 0 0 0 0 0 0 GPRESSURE: 61500 0 0 0 0 0 0 0 0 0 PRESSAVG: 61500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61500 0 0 0 0 0 0 0 0 0 TIMING: 61500 CPU: 5928.32, 0.0959174/step Wall: 6077.9, 0.0982435/step, 1.05066 hours remaining, 25296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 61500 239.0724 717.4052 304.8111 40.5344 -23034.1066 1652.4298 2.3574 0.0000 4307.0581 -15770.4382 310.3838 -15752.1367 -15752.7721 308.6294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61500 WRITING COORDINATES TO DCD FILE AT STEP 61500 WRITING COORDINATES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61550 0 0 0 0 0 0 0 0 0 GPRESSURE: 61550 0 0 0 0 0 0 0 0 0 PRESSAVG: 61550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61550 0 0 0 0 0 0 0 0 0 ENERGY: 61550 237.4058 728.9921 325.0737 43.4700 -22994.6277 1616.7931 5.3837 0.0000 4250.9799 -15786.5293 306.3426 -15768.7519 -15766.8985 307.8268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61550 WRITING COORDINATES TO DCD FILE AT STEP 61550 WRITING COORDINATES TO RESTART FILE AT STEP 61550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61600 0 0 0 0 0 0 0 0 0 GPRESSURE: 61600 0 0 0 0 0 0 0 0 0 PRESSAVG: 61600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61600 0 0 0 0 0 0 0 0 0 ENERGY: 61600 251.9098 697.1287 320.1697 45.8460 -22956.2723 1581.6766 9.8549 0.0000 4250.4536 -15799.2331 306.3047 -15781.3996 -15778.9244 308.5866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61600 WRITING COORDINATES TO DCD FILE AT STEP 61600 WRITING COORDINATES TO RESTART FILE AT STEP 61600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61650 0 0 0 0 0 0 0 0 0 GPRESSURE: 61650 0 0 0 0 0 0 0 0 0 PRESSAVG: 61650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61650 0 0 0 0 0 0 0 0 0 ENERGY: 61650 247.3377 734.8545 313.7413 46.0822 -23069.9800 1661.8241 2.8270 0.0000 4275.4127 -15787.9003 308.1033 -15768.7645 -15773.1571 306.7993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61650 WRITING COORDINATES TO DCD FILE AT STEP 61650 WRITING COORDINATES TO RESTART FILE AT STEP 61650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61700 0 0 0 0 0 0 0 0 0 GPRESSURE: 61700 0 0 0 0 0 0 0 0 0 PRESSAVG: 61700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61700 0 0 0 0 0 0 0 0 0 ENERGY: 61700 241.9556 688.7549 307.6317 40.6465 -23080.2936 1715.5873 7.7295 0.0000 4237.5129 -15840.4752 305.3721 -15820.1849 -15829.2566 306.5155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61700 WRITING COORDINATES TO DCD FILE AT STEP 61700 WRITING COORDINATES TO RESTART FILE AT STEP 61700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61750 0 0 0 0 0 0 0 0 0 GPRESSURE: 61750 0 0 0 0 0 0 0 0 0 PRESSAVG: 61750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61750 0 0 0 0 0 0 0 0 0 ENERGY: 61750 214.2807 696.0713 305.5236 42.8085 -22991.5223 1615.8916 4.5074 0.0000 4284.7957 -15827.6435 308.7795 -15810.4506 -15808.6611 306.4856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61750 WRITING COORDINATES TO DCD FILE AT STEP 61750 WRITING COORDINATES TO RESTART FILE AT STEP 61750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61800 0 0 0 0 0 0 0 0 0 GPRESSURE: 61800 0 0 0 0 0 0 0 0 0 PRESSAVG: 61800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61800 0 0 0 0 0 0 0 0 0 ENERGY: 61800 229.0000 695.5195 302.6918 50.1334 -23045.0672 1703.2658 4.6852 0.0000 4234.5742 -15825.1972 305.1603 -15808.2390 -15805.0514 303.6055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61800 WRITING COORDINATES TO DCD FILE AT STEP 61800 WRITING COORDINATES TO RESTART FILE AT STEP 61800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61850 0 0 0 0 0 0 0 0 0 GPRESSURE: 61850 0 0 0 0 0 0 0 0 0 PRESSAVG: 61850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61850 0 0 0 0 0 0 0 0 0 ENERGY: 61850 235.4825 713.5238 310.3004 48.3945 -23063.4428 1666.3294 2.8327 0.0000 4273.2019 -15813.3776 307.9440 -15793.8842 -15799.7233 303.8293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61850 WRITING COORDINATES TO DCD FILE AT STEP 61850 WRITING COORDINATES TO RESTART FILE AT STEP 61850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61900 0 0 0 0 0 0 0 0 0 GPRESSURE: 61900 0 0 0 0 0 0 0 0 0 PRESSAVG: 61900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61900 0 0 0 0 0 0 0 0 0 ENERGY: 61900 243.0782 713.3813 308.9719 36.6076 -23017.6421 1628.9901 2.4393 0.0000 4299.9369 -15784.2369 309.8706 -15764.3812 -15771.1253 309.4822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61900 WRITING COORDINATES TO DCD FILE AT STEP 61900 WRITING COORDINATES TO RESTART FILE AT STEP 61900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61950 0 0 0 0 0 0 0 0 0 GPRESSURE: 61950 0 0 0 0 0 0 0 0 0 PRESSAVG: 61950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61950 0 0 0 0 0 0 0 0 0 ENERGY: 61950 236.7367 731.6820 314.3688 43.8643 -23059.6507 1661.8636 3.1331 0.0000 4236.7345 -15831.2677 305.3160 -15813.5707 -15811.5500 306.3498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61950 WRITING COORDINATES TO DCD FILE AT STEP 61950 WRITING COORDINATES TO RESTART FILE AT STEP 61950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62000 0 0 0 0 0 0 0 0 0 GPRESSURE: 62000 0 0 0 0 0 0 0 0 0 PRESSAVG: 62000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62000 0 0 0 0 0 0 0 0 0 TIMING: 62000 CPU: 5976.35, 0.0960534/step Wall: 6127.12, 0.0984392/step, 1.03908 hours remaining, 25296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 62000 235.3867 712.6860 298.3866 45.7588 -23091.2372 1701.4000 8.6088 0.0000 4274.2522 -15814.7580 308.0197 -15798.0829 -15793.2669 308.0360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62050 0 0 0 0 0 0 0 0 0 GPRESSURE: 62050 0 0 0 0 0 0 0 0 0 PRESSAVG: 62050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62050 0 0 0 0 0 0 0 0 0 ENERGY: 62050 241.4468 674.2089 306.3102 37.0435 -22982.8920 1609.3420 3.3986 0.0000 4247.4200 -15863.7220 306.0861 -15842.5581 -15855.3666 308.0876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62050 WRITING COORDINATES TO DCD FILE AT STEP 62050 WRITING COORDINATES TO RESTART FILE AT STEP 62050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62100 0 0 0 0 0 0 0 0 0 GPRESSURE: 62100 0 0 0 0 0 0 0 0 0 PRESSAVG: 62100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62100 0 0 0 0 0 0 0 0 0 ENERGY: 62100 221.1815 714.7210 282.5754 37.2573 -23177.9444 1750.3897 8.7425 0.0000 4318.5389 -15844.5382 311.2112 -15827.7034 -15824.7140 304.8923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62100 WRITING COORDINATES TO DCD FILE AT STEP 62100 WRITING COORDINATES TO RESTART FILE AT STEP 62100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62150 0 0 0 0 0 0 0 0 0 GPRESSURE: 62150 0 0 0 0 0 0 0 0 0 PRESSAVG: 62150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62150 0 0 0 0 0 0 0 0 0 ENERGY: 62150 221.0752 699.9538 294.4475 39.3086 -23117.8019 1680.3945 5.3327 0.0000 4310.1441 -15867.1455 310.6062 -15849.9810 -15846.6816 307.2658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62150 WRITING COORDINATES TO DCD FILE AT STEP 62150 WRITING COORDINATES TO RESTART FILE AT STEP 62150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62200 0 0 0 0 0 0 0 0 0 GPRESSURE: 62200 0 0 0 0 0 0 0 0 0 PRESSAVG: 62200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62200 0 0 0 0 0 0 0 0 0 ENERGY: 62200 219.5705 704.0856 310.2661 31.5145 -22987.6792 1676.0428 1.6044 0.0000 4200.8717 -15843.7235 302.7316 -15824.5320 -15829.0816 307.3506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62200 WRITING COORDINATES TO DCD FILE AT STEP 62200 WRITING COORDINATES TO RESTART FILE AT STEP 62200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62250 0 0 0 0 0 0 0 0 0 GPRESSURE: 62250 0 0 0 0 0 0 0 0 0 PRESSAVG: 62250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62250 0 0 0 0 0 0 0 0 0 ENERGY: 62250 228.9485 670.1167 304.6368 43.8678 -23046.9194 1644.3981 4.3543 0.0000 4288.1905 -15862.4067 309.0241 -15844.0718 -15846.2850 305.3568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62250 WRITING COORDINATES TO DCD FILE AT STEP 62250 WRITING COORDINATES TO RESTART FILE AT STEP 62250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62300 0 0 0 0 0 0 0 0 0 GPRESSURE: 62300 0 0 0 0 0 0 0 0 0 PRESSAVG: 62300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62300 0 0 0 0 0 0 0 0 0 ENERGY: 62300 246.8951 715.2240 299.3805 34.8760 -22963.4441 1638.3516 4.5086 0.0000 4210.4767 -15813.7315 303.4238 -15796.9662 -15793.0081 305.3411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62300 WRITING COORDINATES TO DCD FILE AT STEP 62300 WRITING COORDINATES TO RESTART FILE AT STEP 62300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62350 0 0 0 0 0 0 0 0 0 GPRESSURE: 62350 0 0 0 0 0 0 0 0 0 PRESSAVG: 62350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62350 0 0 0 0 0 0 0 0 0 ENERGY: 62350 229.3846 693.5517 286.7012 40.6722 -22951.0687 1701.2317 2.3253 0.0000 4269.7048 -15727.4972 307.6920 -15709.7816 -15709.9005 306.2886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62350 WRITING COORDINATES TO DCD FILE AT STEP 62350 WRITING COORDINATES TO RESTART FILE AT STEP 62350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62400 0 0 0 0 0 0 0 0 0 GPRESSURE: 62400 0 0 0 0 0 0 0 0 0 PRESSAVG: 62400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62400 0 0 0 0 0 0 0 0 0 ENERGY: 62400 229.7802 708.8957 294.8521 44.0135 -22931.4185 1649.0205 2.6408 0.0000 4317.7119 -15684.5037 311.1516 -15665.7224 -15668.9781 310.4881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62400 WRITING COORDINATES TO DCD FILE AT STEP 62400 WRITING COORDINATES TO RESTART FILE AT STEP 62400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62450 0 0 0 0 0 0 0 0 0 GPRESSURE: 62450 0 0 0 0 0 0 0 0 0 PRESSAVG: 62450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62450 0 0 0 0 0 0 0 0 0 ENERGY: 62450 212.0162 739.7370 300.2498 46.0633 -22808.1668 1545.4379 2.0684 0.0000 4294.3168 -15668.2774 309.4656 -15649.5039 -15651.7714 310.1694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62450 WRITING COORDINATES TO DCD FILE AT STEP 62450 WRITING COORDINATES TO RESTART FILE AT STEP 62450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62500 0 0 0 0 0 0 0 0 0 GPRESSURE: 62500 0 0 0 0 0 0 0 0 0 PRESSAVG: 62500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62500 0 0 0 0 0 0 0 0 0 TIMING: 62500 CPU: 6024.34, 0.0959734/step Wall: 6176.71, 0.0991865/step, 1.03319 hours remaining, 25296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 62500 249.4478 717.9323 315.5613 41.5794 -22839.5366 1586.5894 1.5362 0.0000 4284.5321 -15642.3581 308.7605 -15621.3166 -15631.2466 311.5117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 WRITING COORDINATES TO DCD FILE AT STEP 62500 WRITING COORDINATES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62550 0 0 0 0 0 0 0 0 0 GPRESSURE: 62550 0 0 0 0 0 0 0 0 0 PRESSAVG: 62550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62550 0 0 0 0 0 0 0 0 0 ENERGY: 62550 248.7525 703.9372 305.4689 41.3253 -22870.2169 1609.8925 5.8632 0.0000 4287.3819 -15667.5954 308.9659 -15648.7523 -15649.4453 310.3238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62550 WRITING COORDINATES TO DCD FILE AT STEP 62550 WRITING COORDINATES TO RESTART FILE AT STEP 62550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62600 0 0 0 0 0 0 0 0 0 GPRESSURE: 62600 0 0 0 0 0 0 0 0 0 PRESSAVG: 62600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62600 0 0 0 0 0 0 0 0 0 ENERGY: 62600 254.5942 733.9300 315.2416 39.1702 -22914.3131 1658.6993 1.9419 0.0000 4224.3720 -15686.3639 304.4251 -15667.6701 -15669.3623 310.4182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62600 WRITING COORDINATES TO DCD FILE AT STEP 62600 WRITING COORDINATES TO RESTART FILE AT STEP 62600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62650 0 0 0 0 0 0 0 0 0 GPRESSURE: 62650 0 0 0 0 0 0 0 0 0 PRESSAVG: 62650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62650 0 0 0 0 0 0 0 0 0 ENERGY: 62650 234.1142 707.1868 310.1129 45.3343 -22883.7010 1586.4179 1.8713 0.0000 4340.1248 -15658.5388 312.7667 -15640.4413 -15641.1773 310.5503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62650 WRITING COORDINATES TO DCD FILE AT STEP 62650 WRITING COORDINATES TO RESTART FILE AT STEP 62650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62700 0 0 0 0 0 0 0 0 0 GPRESSURE: 62700 0 0 0 0 0 0 0 0 0 PRESSAVG: 62700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62700 0 0 0 0 0 0 0 0 0 ENERGY: 62700 264.3784 704.5167 290.3686 37.7896 -22786.9609 1554.9423 3.0041 0.0000 4255.6446 -15676.3166 306.6788 -15660.8501 -15651.5307 308.0296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62700 WRITING COORDINATES TO DCD FILE AT STEP 62700 WRITING COORDINATES TO RESTART FILE AT STEP 62700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62750 0 0 0 0 0 0 0 0 0 GPRESSURE: 62750 0 0 0 0 0 0 0 0 0 PRESSAVG: 62750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62750 0 0 0 0 0 0 0 0 0 ENERGY: 62750 234.2890 749.5415 309.3059 44.1043 -22843.4673 1574.7140 5.2723 0.0000 4227.4469 -15698.7934 304.6467 -15682.6576 -15675.2786 308.1274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62750 WRITING COORDINATES TO DCD FILE AT STEP 62750 WRITING COORDINATES TO RESTART FILE AT STEP 62750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62800 0 0 0 0 0 0 0 0 0 GPRESSURE: 62800 0 0 0 0 0 0 0 0 0 PRESSAVG: 62800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62800 0 0 0 0 0 0 0 0 0 ENERGY: 62800 231.4655 716.7264 294.4757 45.0436 -22866.2425 1584.8562 2.9694 0.0000 4278.3862 -15712.3195 308.3176 -15694.4523 -15692.6659 307.8100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62800 WRITING COORDINATES TO DCD FILE AT STEP 62800 WRITING COORDINATES TO RESTART FILE AT STEP 62800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62850 0 0 0 0 0 0 0 0 0 GPRESSURE: 62850 0 0 0 0 0 0 0 0 0 PRESSAVG: 62850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62850 0 0 0 0 0 0 0 0 0 ENERGY: 62850 232.1933 761.2525 305.4189 49.1849 -22964.2671 1651.1877 2.0473 0.0000 4264.1655 -15698.8169 307.2928 -15680.7814 -15678.7459 308.6243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62850 WRITING COORDINATES TO DCD FILE AT STEP 62850 WRITING COORDINATES TO RESTART FILE AT STEP 62850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62900 0 0 0 0 0 0 0 0 0 GPRESSURE: 62900 0 0 0 0 0 0 0 0 0 PRESSAVG: 62900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62900 0 0 0 0 0 0 0 0 0 ENERGY: 62900 251.4442 723.5553 298.2258 39.5061 -22892.1895 1644.0160 1.9416 0.0000 4260.0900 -15673.4104 306.9991 -15655.8532 -15653.8333 307.3232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62900 WRITING COORDINATES TO DCD FILE AT STEP 62900 WRITING COORDINATES TO RESTART FILE AT STEP 62900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62950 0 0 0 0 0 0 0 0 0 GPRESSURE: 62950 0 0 0 0 0 0 0 0 0 PRESSAVG: 62950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62950 0 0 0 0 0 0 0 0 0 ENERGY: 62950 231.9367 684.2329 304.1116 42.9792 -22896.5661 1597.5617 3.7550 0.0000 4392.6582 -15639.3307 316.5525 -15620.3922 -15625.3894 309.1832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62950 WRITING COORDINATES TO DCD FILE AT STEP 62950 WRITING COORDINATES TO RESTART FILE AT STEP 62950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63000 0 0 0 0 0 0 0 0 0 GPRESSURE: 63000 0 0 0 0 0 0 0 0 0 PRESSAVG: 63000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63000 0 0 0 0 0 0 0 0 0 TIMING: 63000 CPU: 6072.31, 0.0959514/step Wall: 6225.94, 0.0984532/step, 1.01188 hours remaining, 25296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 63000 262.0605 720.7908 310.0333 41.1381 -22806.3370 1517.6282 4.8570 0.0000 4335.7201 -15614.1090 312.4493 -15595.8745 -15597.1213 311.4633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 WRITING COORDINATES TO DCD FILE AT STEP 63000 WRITING COORDINATES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63050 0 0 0 0 0 0 0 0 0 GPRESSURE: 63050 0 0 0 0 0 0 0 0 0 PRESSAVG: 63050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63050 0 0 0 0 0 0 0 0 0 ENERGY: 63050 233.0539 722.2694 295.4269 36.4657 -22753.4593 1553.8179 3.4390 0.0000 4237.1072 -15671.8793 305.3429 -15652.9744 -15653.9578 311.2076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63050 WRITING COORDINATES TO DCD FILE AT STEP 63050 WRITING COORDINATES TO RESTART FILE AT STEP 63050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63100 0 0 0 0 0 0 0 0 0 GPRESSURE: 63100 0 0 0 0 0 0 0 0 0 PRESSAVG: 63100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63100 0 0 0 0 0 0 0 0 0 ENERGY: 63100 242.4306 711.7134 294.4085 40.0227 -22832.6660 1514.8224 3.8241 0.0000 4438.8620 -15586.5823 319.8821 -15569.2201 -15567.1841 310.0929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63100 WRITING COORDINATES TO DCD FILE AT STEP 63100 WRITING COORDINATES TO RESTART FILE AT STEP 63100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63150 0 0 0 0 0 0 0 0 0 GPRESSURE: 63150 0 0 0 0 0 0 0 0 0 PRESSAVG: 63150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63150 0 0 0 0 0 0 0 0 0 ENERGY: 63150 225.3376 725.1028 289.3838 35.5984 -22936.5314 1684.8411 3.7155 0.0000 4309.6198 -15662.9325 310.5684 -15643.7222 -15645.8713 312.5452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63150 WRITING COORDINATES TO DCD FILE AT STEP 63150 WRITING COORDINATES TO RESTART FILE AT STEP 63150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63200 0 0 0 0 0 0 0 0 0 GPRESSURE: 63200 0 0 0 0 0 0 0 0 0 PRESSAVG: 63200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63200 0 0 0 0 0 0 0 0 0 ENERGY: 63200 244.4929 712.4107 303.8312 36.0268 -23023.7757 1663.1883 2.1639 0.0000 4423.5382 -15638.1237 318.7778 -15620.8817 -15616.3963 310.6583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63200 WRITING COORDINATES TO DCD FILE AT STEP 63200 WRITING COORDINATES TO RESTART FILE AT STEP 63200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63250 0 0 0 0 0 0 0 0 0 GPRESSURE: 63250 0 0 0 0 0 0 0 0 0 PRESSAVG: 63250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63250 0 0 0 0 0 0 0 0 0 ENERGY: 63250 236.0038 709.1665 299.0344 40.8539 -23022.7763 1753.6481 3.4806 0.0000 4379.7623 -15600.8267 315.6232 -15583.5870 -15579.5612 313.4434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63250 WRITING COORDINATES TO DCD FILE AT STEP 63250 WRITING COORDINATES TO RESTART FILE AT STEP 63250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63300 0 0 0 0 0 0 0 0 0 GPRESSURE: 63300 0 0 0 0 0 0 0 0 0 PRESSAVG: 63300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63300 0 0 0 0 0 0 0 0 0 ENERGY: 63300 254.3010 691.7940 312.1346 43.8136 -22902.4089 1553.7771 4.6340 0.0000 4380.4764 -15661.4784 315.6746 -15643.3245 -15643.3229 313.1705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63300 WRITING COORDINATES TO DCD FILE AT STEP 63300 WRITING COORDINATES TO RESTART FILE AT STEP 63300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63350 0 0 0 0 0 0 0 0 0 GPRESSURE: 63350 0 0 0 0 0 0 0 0 0 PRESSAVG: 63350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63350 0 0 0 0 0 0 0 0 0 ENERGY: 63350 238.7014 731.3676 295.4711 51.3185 -22895.7367 1598.5130 1.3375 0.0000 4333.2594 -15645.7680 312.2720 -15628.2162 -15626.1484 310.4845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63350 WRITING COORDINATES TO DCD FILE AT STEP 63350 WRITING COORDINATES TO RESTART FILE AT STEP 63350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63400 0 0 0 0 0 0 0 0 0 GPRESSURE: 63400 0 0 0 0 0 0 0 0 0 PRESSAVG: 63400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63400 0 0 0 0 0 0 0 0 0 ENERGY: 63400 228.4549 707.2581 314.0705 39.4617 -22889.3645 1583.3094 2.6889 0.0000 4359.2553 -15654.8658 314.1454 -15637.8164 -15634.2193 311.3718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63400 WRITING COORDINATES TO DCD FILE AT STEP 63400 WRITING COORDINATES TO RESTART FILE AT STEP 63400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63450 0 0 0 0 0 0 0 0 0 GPRESSURE: 63450 0 0 0 0 0 0 0 0 0 PRESSAVG: 63450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63450 0 0 0 0 0 0 0 0 0 ENERGY: 63450 235.6888 703.3108 308.8856 44.9622 -23033.4845 1699.0345 1.7260 0.0000 4371.3068 -15668.5698 315.0138 -15650.8147 -15649.6623 311.6933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63450 WRITING COORDINATES TO DCD FILE AT STEP 63450 WRITING COORDINATES TO RESTART FILE AT STEP 63450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63500 0 0 0 0 0 0 0 0 0 GPRESSURE: 63500 0 0 0 0 0 0 0 0 0 PRESSAVG: 63500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63500 0 0 0 0 0 0 0 0 0 TIMING: 63500 CPU: 6120.31, 0.0959934/step Wall: 6275.75, 0.099638/step, 1.01022 hours remaining, 25296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 63500 263.9658 722.2988 306.0434 53.5036 -22923.9759 1498.8964 3.0646 0.0000 4390.8466 -15685.3568 316.4220 -15667.7970 -15666.0102 310.7962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63500 WRITING COORDINATES TO DCD FILE AT STEP 63500 WRITING COORDINATES TO RESTART FILE AT STEP 63500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63550 0 0 0 0 0 0 0 0 0 GPRESSURE: 63550 0 0 0 0 0 0 0 0 0 PRESSAVG: 63550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63550 0 0 0 0 0 0 0 0 0 ENERGY: 63550 235.8338 699.8274 297.7825 51.6584 -22928.0039 1613.2640 3.7014 0.0000 4308.2594 -15717.6770 310.4704 -15699.8233 -15699.8793 308.8264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63550 WRITING COORDINATES TO DCD FILE AT STEP 63550 WRITING COORDINATES TO RESTART FILE AT STEP 63550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63600 0 0 0 0 0 0 0 0 0 GPRESSURE: 63600 0 0 0 0 0 0 0 0 0 PRESSAVG: 63600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63600 0 0 0 0 0 0 0 0 0 ENERGY: 63600 246.3865 696.8831 310.4900 47.7040 -23061.7485 1707.6271 2.0566 0.0000 4327.3823 -15723.2189 311.8485 -15704.9313 -15705.9358 311.4208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63600 WRITING COORDINATES TO DCD FILE AT STEP 63600 WRITING COORDINATES TO RESTART FILE AT STEP 63600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63650 0 0 0 0 0 0 0 0 0 GPRESSURE: 63650 0 0 0 0 0 0 0 0 0 PRESSAVG: 63650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63650 0 0 0 0 0 0 0 0 0 ENERGY: 63650 219.8844 717.7508 312.6057 39.4879 -22965.9257 1655.1009 5.4875 0.0000 4353.1500 -15662.4585 313.7054 -15644.1617 -15644.9879 312.1479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63650 WRITING COORDINATES TO DCD FILE AT STEP 63650 WRITING COORDINATES TO RESTART FILE AT STEP 63650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63700 0 0 0 0 0 0 0 0 0 GPRESSURE: 63700 0 0 0 0 0 0 0 0 0 PRESSAVG: 63700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63700 0 0 0 0 0 0 0 0 0 ENERGY: 63700 236.0285 710.2137 313.9547 40.9846 -22915.2235 1598.7675 2.9157 0.0000 4384.2917 -15628.0672 315.9496 -15611.1723 -15607.0283 313.5287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63700 WRITING COORDINATES TO DCD FILE AT STEP 63700 WRITING COORDINATES TO RESTART FILE AT STEP 63700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63750 0 0 0 0 0 0 0 0 0 GPRESSURE: 63750 0 0 0 0 0 0 0 0 0 PRESSAVG: 63750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63750 0 0 0 0 0 0 0 0 0 ENERGY: 63750 253.8929 732.2709 309.7721 43.7685 -22856.7309 1577.8713 7.4218 0.0000 4323.3235 -15608.4099 311.5560 -15590.2196 -15589.1969 312.5957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63750 WRITING COORDINATES TO DCD FILE AT STEP 63750 WRITING COORDINATES TO RESTART FILE AT STEP 63750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63800 0 0 0 0 0 0 0 0 0 GPRESSURE: 63800 0 0 0 0 0 0 0 0 0 PRESSAVG: 63800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63800 0 0 0 0 0 0 0 0 0 ENERGY: 63800 248.5544 707.9632 306.5939 46.8719 -22997.2638 1649.6414 4.6720 0.0000 4379.0465 -15653.9205 315.5716 -15634.8605 -15635.7395 313.2752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63800 WRITING COORDINATES TO DCD FILE AT STEP 63800 WRITING COORDINATES TO RESTART FILE AT STEP 63800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63850 0 0 0 0 0 0 0 0 0 GPRESSURE: 63850 0 0 0 0 0 0 0 0 0 PRESSAVG: 63850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63850 0 0 0 0 0 0 0 0 0 ENERGY: 63850 248.0671 706.8046 316.9998 46.1335 -22903.2515 1627.0462 3.0159 0.0000 4346.8334 -15608.3510 313.2502 -15589.9852 -15590.1295 313.9664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63850 WRITING COORDINATES TO DCD FILE AT STEP 63850 WRITING COORDINATES TO RESTART FILE AT STEP 63850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63900 0 0 0 0 0 0 0 0 0 GPRESSURE: 63900 0 0 0 0 0 0 0 0 0 PRESSAVG: 63900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63900 0 0 0 0 0 0 0 0 0 ENERGY: 63900 258.4951 717.0920 299.4379 44.6506 -22889.0599 1626.9549 4.7156 0.0000 4286.6180 -15651.0959 308.9108 -15634.3043 -15627.0521 310.2180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63900 WRITING COORDINATES TO DCD FILE AT STEP 63900 WRITING COORDINATES TO RESTART FILE AT STEP 63900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63950 0 0 0 0 0 0 0 0 0 GPRESSURE: 63950 0 0 0 0 0 0 0 0 0 PRESSAVG: 63950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63950 0 0 0 0 0 0 0 0 0 ENERGY: 63950 249.1936 736.3604 294.6307 37.4045 -22845.7472 1582.0016 2.2040 0.0000 4261.5222 -15682.4302 307.1023 -15663.0140 -15666.4332 311.3839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63950 WRITING COORDINATES TO DCD FILE AT STEP 63950 WRITING COORDINATES TO RESTART FILE AT STEP 63950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64000 0 0 0 0 0 0 0 0 0 GPRESSURE: 64000 0 0 0 0 0 0 0 0 0 PRESSAVG: 64000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64000 0 0 0 0 0 0 0 0 0 TIMING: 64000 CPU: 6168.38, 0.0961414/step Wall: 6325.91, 0.100308/step, 1.00308 hours remaining, 25296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 64000 242.6501 710.5518 300.6275 48.2513 -22983.1650 1651.3317 3.8880 0.0000 4324.3424 -15701.5222 311.6294 -15681.6820 -15686.7428 308.0972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 WRITING COORDINATES TO DCD FILE AT STEP 64000 WRITING COORDINATES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64050 0 0 0 0 0 0 0 0 0 GPRESSURE: 64050 0 0 0 0 0 0 0 0 0 PRESSAVG: 64050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64050 0 0 0 0 0 0 0 0 0 ENERGY: 64050 232.1888 749.8312 305.1089 46.8062 -22929.4693 1596.2824 3.9811 0.0000 4312.2928 -15682.9778 310.7611 -15662.5528 -15670.2882 312.1333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64050 WRITING COORDINATES TO DCD FILE AT STEP 64050 WRITING COORDINATES TO RESTART FILE AT STEP 64050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64100 0 0 0 0 0 0 0 0 0 GPRESSURE: 64100 0 0 0 0 0 0 0 0 0 PRESSAVG: 64100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64100 0 0 0 0 0 0 0 0 0 ENERGY: 64100 229.7514 728.4003 306.4414 42.7938 -22830.8487 1583.7091 3.2207 0.0000 4282.6971 -15653.8349 308.6283 -15638.1409 -15629.2963 308.4820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64100 WRITING COORDINATES TO DCD FILE AT STEP 64100 WRITING COORDINATES TO RESTART FILE AT STEP 64100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64150 0 0 0 0 0 0 0 0 0 GPRESSURE: 64150 0 0 0 0 0 0 0 0 0 PRESSAVG: 64150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64150 0 0 0 0 0 0 0 0 0 ENERGY: 64150 253.2782 720.1524 302.5291 44.0591 -22925.4366 1642.0220 4.6169 0.0000 4277.4267 -15681.3522 308.2485 -15660.9738 -15669.5164 308.1735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64150 WRITING COORDINATES TO DCD FILE AT STEP 64150 WRITING COORDINATES TO RESTART FILE AT STEP 64150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64200 0 0 0 0 0 0 0 0 0 GPRESSURE: 64200 0 0 0 0 0 0 0 0 0 PRESSAVG: 64200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64200 0 0 0 0 0 0 0 0 0 ENERGY: 64200 250.4173 720.3694 308.3391 45.2985 -23067.2071 1691.4361 4.5187 0.0000 4356.8290 -15689.9990 313.9705 -15672.9401 -15666.9751 312.8506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64200 WRITING COORDINATES TO DCD FILE AT STEP 64200 WRITING COORDINATES TO RESTART FILE AT STEP 64200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64250 0 0 0 0 0 0 0 0 0 GPRESSURE: 64250 0 0 0 0 0 0 0 0 0 PRESSAVG: 64250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64250 0 0 0 0 0 0 0 0 0 ENERGY: 64250 237.4959 688.7426 305.4767 41.9133 -22846.6999 1508.6466 5.2222 0.0000 4329.8764 -15729.3260 312.0282 -15710.5119 -15712.8603 311.2448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64250 WRITING COORDINATES TO DCD FILE AT STEP 64250 WRITING COORDINATES TO RESTART FILE AT STEP 64250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64300 0 0 0 0 0 0 0 0 0 GPRESSURE: 64300 0 0 0 0 0 0 0 0 0 PRESSAVG: 64300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64300 0 0 0 0 0 0 0 0 0 ENERGY: 64300 246.4788 730.9895 312.3179 40.6765 -22834.9573 1519.6169 5.2106 0.0000 4297.5115 -15682.1557 309.6959 -15664.4056 -15662.3980 309.0614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64300 WRITING COORDINATES TO DCD FILE AT STEP 64300 WRITING COORDINATES TO RESTART FILE AT STEP 64300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64350 0 0 0 0 0 0 0 0 0 GPRESSURE: 64350 0 0 0 0 0 0 0 0 0 PRESSAVG: 64350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64350 0 0 0 0 0 0 0 0 0 ENERGY: 64350 253.2195 702.9868 300.2497 40.4294 -22870.8803 1572.8777 3.9151 0.0000 4306.3824 -15690.8197 310.3351 -15672.2398 -15672.1300 310.1109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64350 WRITING COORDINATES TO DCD FILE AT STEP 64350 WRITING COORDINATES TO RESTART FILE AT STEP 64350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64400 0 0 0 0 0 0 0 0 0 GPRESSURE: 64400 0 0 0 0 0 0 0 0 0 PRESSAVG: 64400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64400 0 0 0 0 0 0 0 0 0 ENERGY: 64400 219.5563 736.5275 297.8296 51.0921 -22944.4254 1629.2639 6.2543 0.0000 4260.3807 -15743.5210 307.0201 -15727.2652 -15719.3784 308.7183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64400 WRITING COORDINATES TO DCD FILE AT STEP 64400 WRITING COORDINATES TO RESTART FILE AT STEP 64400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64450 0 0 0 0 0 0 0 0 0 GPRESSURE: 64450 0 0 0 0 0 0 0 0 0 PRESSAVG: 64450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64450 0 0 0 0 0 0 0 0 0 ENERGY: 64450 228.7253 693.9585 294.7345 32.1505 -22896.9105 1579.7468 6.0788 0.0000 4255.1315 -15806.3848 306.6418 -15788.0487 -15789.7691 308.1103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64450 WRITING COORDINATES TO DCD FILE AT STEP 64450 WRITING COORDINATES TO RESTART FILE AT STEP 64450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64500 0 0 0 0 0 0 0 0 0 GPRESSURE: 64500 0 0 0 0 0 0 0 0 0 PRESSAVG: 64500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64500 0 0 0 0 0 0 0 0 0 TIMING: 64500 CPU: 6216.53, 0.0963054/step Wall: 6375.69, 0.099555/step, 0.981723 hours remaining, 25296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 64500 238.5765 672.7081 310.2239 43.5580 -22915.6853 1573.2364 4.0564 0.0000 4253.7052 -15819.6208 306.5390 -15802.7485 -15798.9911 304.5540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64500 WRITING COORDINATES TO DCD FILE AT STEP 64500 WRITING COORDINATES TO RESTART FILE AT STEP 64500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64550 0 0 0 0 0 0 0 0 0 GPRESSURE: 64550 0 0 0 0 0 0 0 0 0 PRESSAVG: 64550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64550 0 0 0 0 0 0 0 0 0 ENERGY: 64550 232.6649 720.2899 311.9907 38.0441 -22958.1504 1660.5666 1.8303 0.0000 4227.1021 -15765.6619 304.6219 -15747.2691 -15749.9000 307.8332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64550 WRITING COORDINATES TO DCD FILE AT STEP 64550 WRITING COORDINATES TO RESTART FILE AT STEP 64550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64600 0 0 0 0 0 0 0 0 0 GPRESSURE: 64600 0 0 0 0 0 0 0 0 0 PRESSAVG: 64600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64600 0 0 0 0 0 0 0 0 0 ENERGY: 64600 229.0961 687.0533 312.9477 44.3025 -22859.0380 1534.0529 1.7746 0.0000 4360.3729 -15689.4380 314.2259 -15672.8949 -15668.8937 308.8515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64600 WRITING COORDINATES TO DCD FILE AT STEP 64600 WRITING COORDINATES TO RESTART FILE AT STEP 64600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64650 0 0 0 0 0 0 0 0 0 GPRESSURE: 64650 0 0 0 0 0 0 0 0 0 PRESSAVG: 64650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64650 0 0 0 0 0 0 0 0 0 ENERGY: 64650 233.3299 724.8928 324.0706 51.3839 -22860.0446 1515.8214 2.3668 0.0000 4280.5148 -15727.6643 308.4710 -15709.8807 -15709.0045 309.2178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64650 WRITING COORDINATES TO DCD FILE AT STEP 64650 WRITING COORDINATES TO RESTART FILE AT STEP 64650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64700 0 0 0 0 0 0 0 0 0 GPRESSURE: 64700 0 0 0 0 0 0 0 0 0 PRESSAVG: 64700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64700 0 0 0 0 0 0 0 0 0 ENERGY: 64700 242.6734 734.2648 304.9479 42.7144 -22909.7781 1506.2974 1.4103 0.0000 4326.8198 -15750.6501 311.8079 -15733.5278 -15730.7812 307.3554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64700 WRITING COORDINATES TO DCD FILE AT STEP 64700 WRITING COORDINATES TO RESTART FILE AT STEP 64700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64750 0 0 0 0 0 0 0 0 0 GPRESSURE: 64750 0 0 0 0 0 0 0 0 0 PRESSAVG: 64750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64750 0 0 0 0 0 0 0 0 0 ENERGY: 64750 242.6801 695.5483 293.9995 41.1501 -22986.8614 1672.1722 2.1114 0.0000 4307.2790 -15731.9208 310.3997 -15714.7278 -15712.2193 310.2125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64750 WRITING COORDINATES TO DCD FILE AT STEP 64750 WRITING COORDINATES TO RESTART FILE AT STEP 64750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64800 0 0 0 0 0 0 0 0 0 GPRESSURE: 64800 0 0 0 0 0 0 0 0 0 PRESSAVG: 64800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64800 0 0 0 0 0 0 0 0 0 ENERGY: 64800 251.4402 719.8873 317.9876 41.4899 -23036.0305 1644.7440 2.6040 0.0000 4327.4813 -15730.3962 311.8556 -15712.1015 -15712.3011 310.5046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64800 WRITING COORDINATES TO DCD FILE AT STEP 64800 WRITING COORDINATES TO RESTART FILE AT STEP 64800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64850 0 0 0 0 0 0 0 0 0 GPRESSURE: 64850 0 0 0 0 0 0 0 0 0 PRESSAVG: 64850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64850 0 0 0 0 0 0 0 0 0 ENERGY: 64850 232.9333 747.5041 314.0939 48.1251 -23147.5496 1779.5624 4.0653 0.0000 4411.8190 -15609.4465 317.9333 -15590.5848 -15594.3806 311.7159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64850 WRITING COORDINATES TO DCD FILE AT STEP 64850 WRITING COORDINATES TO RESTART FILE AT STEP 64850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64900 0 0 0 0 0 0 0 0 0 GPRESSURE: 64900 0 0 0 0 0 0 0 0 0 PRESSAVG: 64900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64900 0 0 0 0 0 0 0 0 0 ENERGY: 64900 204.7638 728.8902 306.4981 50.6475 -22937.9110 1568.5740 2.9512 0.0000 4420.5194 -15655.0668 318.5603 -15638.3129 -15632.3118 315.5559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64900 WRITING COORDINATES TO DCD FILE AT STEP 64900 WRITING COORDINATES TO RESTART FILE AT STEP 64900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64950 0 0 0 0 0 0 0 0 0 GPRESSURE: 64950 0 0 0 0 0 0 0 0 0 PRESSAVG: 64950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64950 0 0 0 0 0 0 0 0 0 ENERGY: 64950 257.1058 722.4727 298.4994 39.5670 -22842.6759 1554.7646 6.9448 0.0000 4313.8912 -15649.4304 310.8762 -15629.4465 -15637.2777 312.2559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64950 WRITING COORDINATES TO DCD FILE AT STEP 64950 WRITING COORDINATES TO RESTART FILE AT STEP 64950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65000 0 0 0 0 0 0 0 0 0 GPRESSURE: 65000 0 0 0 0 0 0 0 0 0 PRESSAVG: 65000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65000 0 0 0 0 0 0 0 0 0 TIMING: 65000 CPU: 6265, 0.0969273/step Wall: 6425.22, 0.0990732/step, 0.963212 hours remaining, 25296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 65000 221.3394 709.4874 311.8640 50.8702 -22847.5561 1533.2040 7.1656 0.0000 4326.2933 -15687.3323 311.7700 -15670.2773 -15666.5833 311.8733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING COORDINATES TO DCD FILE AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65050 0 0 0 0 0 0 0 0 0 GPRESSURE: 65050 0 0 0 0 0 0 0 0 0 PRESSAVG: 65050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65050 0 0 0 0 0 0 0 0 0 ENERGY: 65050 245.3749 723.6192 300.2214 40.3252 -22887.2486 1585.1888 4.6488 0.0000 4313.3400 -15674.5303 310.8365 -15657.4194 -15653.9555 310.2925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65050 WRITING COORDINATES TO DCD FILE AT STEP 65050 WRITING COORDINATES TO RESTART FILE AT STEP 65050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65100 0 0 0 0 0 0 0 0 0 GPRESSURE: 65100 0 0 0 0 0 0 0 0 0 PRESSAVG: 65100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65100 0 0 0 0 0 0 0 0 0 ENERGY: 65100 258.3241 728.0219 309.3490 45.2965 -23007.7759 1662.0367 3.0428 0.0000 4305.3150 -15696.3898 310.2582 -15678.3745 -15676.2460 313.0541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65100 WRITING COORDINATES TO DCD FILE AT STEP 65100 WRITING COORDINATES TO RESTART FILE AT STEP 65100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65150 0 0 0 0 0 0 0 0 0 GPRESSURE: 65150 0 0 0 0 0 0 0 0 0 PRESSAVG: 65150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65150 0 0 0 0 0 0 0 0 0 ENERGY: 65150 219.1109 722.4360 305.6755 45.5659 -22956.1163 1643.7218 2.6042 0.0000 4367.2516 -15649.7504 314.7216 -15629.7776 -15633.5002 314.8842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65150 WRITING COORDINATES TO DCD FILE AT STEP 65150 WRITING COORDINATES TO RESTART FILE AT STEP 65150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65200 0 0 0 0 0 0 0 0 0 GPRESSURE: 65200 0 0 0 0 0 0 0 0 0 PRESSAVG: 65200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65200 0 0 0 0 0 0 0 0 0 ENERGY: 65200 272.5520 733.0929 311.4603 43.6927 -22940.7683 1611.8533 5.7171 0.0000 4343.6527 -15618.7473 313.0210 -15598.1944 -15605.3194 315.8636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65200 WRITING COORDINATES TO DCD FILE AT STEP 65200 WRITING COORDINATES TO RESTART FILE AT STEP 65200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65250 0 0 0 0 0 0 0 0 0 GPRESSURE: 65250 0 0 0 0 0 0 0 0 0 PRESSAVG: 65250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65250 0 0 0 0 0 0 0 0 0 ENERGY: 65250 223.2602 732.8752 314.8720 43.1215 -23045.6003 1690.4359 4.1157 0.0000 4324.5539 -15712.3659 311.6446 -15692.7364 -15696.6987 314.3414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65250 WRITING COORDINATES TO DCD FILE AT STEP 65250 WRITING COORDINATES TO RESTART FILE AT STEP 65250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65300 0 0 0 0 0 0 0 0 0 GPRESSURE: 65300 0 0 0 0 0 0 0 0 0 PRESSAVG: 65300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65300 0 0 0 0 0 0 0 0 0 ENERGY: 65300 265.3989 688.6063 310.8863 38.4255 -22826.8704 1477.8818 0.5584 0.0000 4290.6121 -15754.5011 309.1987 -15736.7038 -15733.6616 309.0123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65300 WRITING COORDINATES TO DCD FILE AT STEP 65300 WRITING COORDINATES TO RESTART FILE AT STEP 65300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65350 0 0 0 0 0 0 0 0 0 GPRESSURE: 65350 0 0 0 0 0 0 0 0 0 PRESSAVG: 65350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65350 0 0 0 0 0 0 0 0 0 ENERGY: 65350 245.1954 711.1782 288.4823 51.7075 -22918.8388 1573.3491 1.6261 0.0000 4345.6868 -15701.6135 313.1676 -15683.8648 -15682.9452 308.4400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65350 WRITING COORDINATES TO DCD FILE AT STEP 65350 WRITING COORDINATES TO RESTART FILE AT STEP 65350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65400 0 0 0 0 0 0 0 0 0 GPRESSURE: 65400 0 0 0 0 0 0 0 0 0 PRESSAVG: 65400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65400 0 0 0 0 0 0 0 0 0 ENERGY: 65400 225.5066 712.5525 311.6870 52.3196 -22991.7420 1685.7784 1.2382 0.0000 4319.8001 -15682.8597 311.3021 -15666.7274 -15659.0148 311.0969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65400 WRITING COORDINATES TO DCD FILE AT STEP 65400 WRITING COORDINATES TO RESTART FILE AT STEP 65400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65450 0 0 0 0 0 0 0 0 0 GPRESSURE: 65450 0 0 0 0 0 0 0 0 0 PRESSAVG: 65450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65450 0 0 0 0 0 0 0 0 0 ENERGY: 65450 237.4752 750.9532 296.3101 39.5986 -22955.7303 1616.3264 2.6049 0.0000 4357.5401 -15654.9218 314.0218 -15634.2916 -15641.0239 314.6842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65450 WRITING COORDINATES TO DCD FILE AT STEP 65450 WRITING COORDINATES TO RESTART FILE AT STEP 65450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65500 0 0 0 0 0 0 0 0 0 GPRESSURE: 65500 0 0 0 0 0 0 0 0 0 PRESSAVG: 65500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65500 0 0 0 0 0 0 0 0 0 TIMING: 65500 CPU: 6313.48, 0.0969633/step Wall: 6474.82, 0.0992027/step, 0.950693 hours remaining, 25296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 65500 209.0855 719.7597 309.7406 43.5797 -22857.0013 1602.1884 1.1462 0.0000 4269.2595 -15702.2418 307.6599 -15685.2668 -15678.4286 310.2046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 WRITING COORDINATES TO DCD FILE AT STEP 65500 WRITING COORDINATES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65550 0 0 0 0 0 0 0 0 0 GPRESSURE: 65550 0 0 0 0 0 0 0 0 0 PRESSAVG: 65550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65550 0 0 0 0 0 0 0 0 0 ENERGY: 65550 229.5848 717.3337 299.7387 39.2252 -23024.6073 1704.7510 1.3731 0.0000 4328.7552 -15703.8456 311.9474 -15687.3007 -15679.8340 308.9616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65550 WRITING COORDINATES TO DCD FILE AT STEP 65550 WRITING COORDINATES TO RESTART FILE AT STEP 65550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65600 0 0 0 0 0 0 0 0 0 GPRESSURE: 65600 0 0 0 0 0 0 0 0 0 PRESSAVG: 65600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65600 0 0 0 0 0 0 0 0 0 ENERGY: 65600 243.8169 703.7624 307.9014 42.6131 -22956.9884 1626.3164 1.6238 0.0000 4371.4725 -15659.4820 315.0258 -15641.0563 -15639.7224 313.1403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65600 WRITING COORDINATES TO DCD FILE AT STEP 65600 WRITING COORDINATES TO RESTART FILE AT STEP 65600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65650 0 0 0 0 0 0 0 0 0 GPRESSURE: 65650 0 0 0 0 0 0 0 0 0 PRESSAVG: 65650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65650 0 0 0 0 0 0 0 0 0 ENERGY: 65650 218.0877 717.4734 314.0972 38.1714 -22992.7240 1687.9854 4.8747 0.0000 4349.0757 -15662.9585 313.4118 -15645.1612 -15641.9203 311.3964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65650 WRITING COORDINATES TO DCD FILE AT STEP 65650 WRITING COORDINATES TO RESTART FILE AT STEP 65650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65700 0 0 0 0 0 0 0 0 0 GPRESSURE: 65700 0 0 0 0 0 0 0 0 0 PRESSAVG: 65700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65700 0 0 0 0 0 0 0 0 0 ENERGY: 65700 251.5239 733.6867 307.3499 47.6847 -22940.9131 1579.5515 3.8836 0.0000 4374.4275 -15642.8053 315.2387 -15625.2232 -15621.6385 312.6326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65700 WRITING COORDINATES TO DCD FILE AT STEP 65700 WRITING COORDINATES TO RESTART FILE AT STEP 65700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65750 0 0 0 0 0 0 0 0 0 GPRESSURE: 65750 0 0 0 0 0 0 0 0 0 PRESSAVG: 65750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65750 0 0 0 0 0 0 0 0 0 ENERGY: 65750 226.7390 726.6886 323.7547 44.0367 -22896.0861 1638.0504 2.8794 0.0000 4283.9037 -15650.0335 308.7152 -15631.3581 -15632.9470 313.2412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65750 WRITING COORDINATES TO DCD FILE AT STEP 65750 WRITING COORDINATES TO RESTART FILE AT STEP 65750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65800 0 0 0 0 0 0 0 0 0 GPRESSURE: 65800 0 0 0 0 0 0 0 0 0 PRESSAVG: 65800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65800 0 0 0 0 0 0 0 0 0 ENERGY: 65800 245.0865 744.3206 293.1776 40.6298 -22945.5716 1628.8921 2.2280 0.0000 4294.4094 -15696.8275 309.4723 -15678.4687 -15678.8753 308.3430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65800 WRITING COORDINATES TO DCD FILE AT STEP 65800 WRITING COORDINATES TO RESTART FILE AT STEP 65800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65850 0 0 0 0 0 0 0 0 0 GPRESSURE: 65850 0 0 0 0 0 0 0 0 0 PRESSAVG: 65850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65850 0 0 0 0 0 0 0 0 0 ENERGY: 65850 234.9001 711.2664 300.8110 38.8504 -22786.1096 1517.8209 4.6137 0.0000 4245.2782 -15732.5689 305.9317 -15712.9671 -15716.9980 308.6519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65850 WRITING COORDINATES TO DCD FILE AT STEP 65850 WRITING COORDINATES TO RESTART FILE AT STEP 65850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65900 0 0 0 0 0 0 0 0 0 GPRESSURE: 65900 0 0 0 0 0 0 0 0 0 PRESSAVG: 65900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65900 0 0 0 0 0 0 0 0 0 ENERGY: 65900 250.5944 707.8555 301.6706 34.9375 -22860.8233 1575.3463 4.6698 0.0000 4230.6242 -15755.1251 304.8757 -15735.4635 -15739.7471 307.0490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65900 WRITING COORDINATES TO DCD FILE AT STEP 65900 WRITING COORDINATES TO RESTART FILE AT STEP 65900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65950 0 0 0 0 0 0 0 0 0 GPRESSURE: 65950 0 0 0 0 0 0 0 0 0 PRESSAVG: 65950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65950 0 0 0 0 0 0 0 0 0 ENERGY: 65950 243.7075 706.8221 312.4406 39.9055 -22920.2943 1567.9807 7.5884 0.0000 4384.6441 -15657.2054 315.9750 -15637.3253 -15643.2211 309.3313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65950 WRITING COORDINATES TO DCD FILE AT STEP 65950 WRITING COORDINATES TO RESTART FILE AT STEP 65950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66000 0 0 0 0 0 0 0 0 0 GPRESSURE: 66000 0 0 0 0 0 0 0 0 0 PRESSAVG: 66000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66000 0 0 0 0 0 0 0 0 0 TIMING: 66000 CPU: 6361.59, 0.0962174/step Wall: 6524.18, 0.0987156/step, 0.932314 hours remaining, 25336 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 66000 248.1227 715.7483 318.1823 46.2326 -22939.7427 1567.0417 2.7362 0.0000 4233.8037 -15807.8750 305.1048 -15790.4633 -15785.2320 308.4635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE AT STEP 66000 WRITING COORDINATES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66050 0 0 0 0 0 0 0 0 0 GPRESSURE: 66050 0 0 0 0 0 0 0 0 0 PRESSAVG: 66050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66050 0 0 0 0 0 0 0 0 0 ENERGY: 66050 240.9209 719.6603 299.5322 43.6621 -23036.2767 1645.9315 2.9849 0.0000 4257.6312 -15825.9536 306.8219 -15810.5247 -15798.4526 305.6398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66050 WRITING COORDINATES TO DCD FILE AT STEP 66050 WRITING COORDINATES TO RESTART FILE AT STEP 66050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66100 0 0 0 0 0 0 0 0 0 GPRESSURE: 66100 0 0 0 0 0 0 0 0 0 PRESSAVG: 66100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66100 0 0 0 0 0 0 0 0 0 ENERGY: 66100 226.3035 754.8604 311.8447 44.7199 -23109.8180 1661.8557 3.3717 0.0000 4333.2928 -15773.5692 312.2744 -15754.0810 -15756.7295 311.5785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66100 WRITING COORDINATES TO DCD FILE AT STEP 66100 WRITING COORDINATES TO RESTART FILE AT STEP 66100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66150 0 0 0 0 0 0 0 0 0 GPRESSURE: 66150 0 0 0 0 0 0 0 0 0 PRESSAVG: 66150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66150 0 0 0 0 0 0 0 0 0 ENERGY: 66150 275.4278 771.9829 307.9019 44.1256 -23009.4111 1579.5948 2.5214 0.0000 4301.5212 -15726.3356 309.9848 -15707.0957 -15709.6813 312.1922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66150 WRITING COORDINATES TO DCD FILE AT STEP 66150 WRITING COORDINATES TO RESTART FILE AT STEP 66150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66200 0 0 0 0 0 0 0 0 0 GPRESSURE: 66200 0 0 0 0 0 0 0 0 0 PRESSAVG: 66200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66200 0 0 0 0 0 0 0 0 0 ENERGY: 66200 256.3825 782.5943 303.8473 48.9194 -23118.6697 1664.6684 3.9306 0.0000 4300.3402 -15757.9869 309.8997 -15737.8643 -15743.1654 310.6464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66200 WRITING COORDINATES TO DCD FILE AT STEP 66200 WRITING COORDINATES TO RESTART FILE AT STEP 66200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66250 0 0 0 0 0 0 0 0 0 GPRESSURE: 66250 0 0 0 0 0 0 0 0 0 PRESSAVG: 66250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66250 0 0 0 0 0 0 0 0 0 ENERGY: 66250 240.3586 709.1207 301.8118 44.0433 -23034.2533 1624.7708 3.8162 0.0000 4351.9078 -15758.4241 313.6159 -15737.4090 -15745.3529 313.0886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66250 WRITING COORDINATES TO DCD FILE AT STEP 66250 WRITING COORDINATES TO RESTART FILE AT STEP 66250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66300 0 0 0 0 0 0 0 0 0 GPRESSURE: 66300 0 0 0 0 0 0 0 0 0 PRESSAVG: 66300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66300 0 0 0 0 0 0 0 0 0 ENERGY: 66300 258.2035 734.2167 321.4398 45.3920 -23096.5112 1630.7303 5.1506 0.0000 4353.4049 -15747.9736 313.7238 -15731.8185 -15722.6257 312.7045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66300 WRITING COORDINATES TO DCD FILE AT STEP 66300 WRITING COORDINATES TO RESTART FILE AT STEP 66300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66350 0 0 0 0 0 0 0 0 0 GPRESSURE: 66350 0 0 0 0 0 0 0 0 0 PRESSAVG: 66350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66350 0 0 0 0 0 0 0 0 0 ENERGY: 66350 247.9656 700.7757 316.0340 40.0461 -23206.7436 1798.2714 3.0529 0.0000 4383.5549 -15717.0430 315.8965 -15700.0459 -15695.2401 314.0010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66350 WRITING COORDINATES TO DCD FILE AT STEP 66350 WRITING COORDINATES TO RESTART FILE AT STEP 66350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66400 0 0 0 0 0 0 0 0 0 GPRESSURE: 66400 0 0 0 0 0 0 0 0 0 PRESSAVG: 66400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66400 0 0 0 0 0 0 0 0 0 ENERGY: 66400 252.2425 715.1410 320.8662 33.5274 -23095.6382 1685.2736 4.6764 0.0000 4358.8718 -15725.0393 314.1177 -15707.3808 -15705.1161 312.1223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66400 WRITING COORDINATES TO DCD FILE AT STEP 66400 WRITING COORDINATES TO RESTART FILE AT STEP 66400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66450 0 0 0 0 0 0 0 0 0 GPRESSURE: 66450 0 0 0 0 0 0 0 0 0 PRESSAVG: 66450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66450 0 0 0 0 0 0 0 0 0 ENERGY: 66450 264.5780 716.4253 324.9213 42.3075 -23158.9320 1729.7767 3.8053 0.0000 4279.4390 -15797.6790 308.3935 -15777.8773 -15782.5888 311.9665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66450 WRITING COORDINATES TO DCD FILE AT STEP 66450 WRITING COORDINATES TO RESTART FILE AT STEP 66450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66500 0 0 0 0 0 0 0 0 0 GPRESSURE: 66500 0 0 0 0 0 0 0 0 0 PRESSAVG: 66500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66500 0 0 0 0 0 0 0 0 0 TIMING: 66500 CPU: 6409.95, 0.0967233/step Wall: 6574.07, 0.0997695/step, 0.92841 hours remaining, 25336 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 66500 229.7945 699.5170 307.5490 36.9415 -23077.5233 1718.1655 5.2544 0.0000 4330.6911 -15749.6103 312.0869 -15729.2868 -15737.3910 312.7759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66500 WRITING COORDINATES TO DCD FILE AT STEP 66500 WRITING COORDINATES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66550 0 0 0 0 0 0 0 0 0 GPRESSURE: 66550 0 0 0 0 0 0 0 0 0 PRESSAVG: 66550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66550 0 0 0 0 0 0 0 0 0 ENERGY: 66550 229.2774 721.3879 316.1075 31.7916 -23090.0246 1646.4151 1.8764 0.0000 4348.7125 -15794.4562 313.3856 -15775.4313 -15777.7897 309.6950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66550 WRITING COORDINATES TO DCD FILE AT STEP 66550 WRITING COORDINATES TO RESTART FILE AT STEP 66550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66600 0 0 0 0 0 0 0 0 0 GPRESSURE: 66600 0 0 0 0 0 0 0 0 0 PRESSAVG: 66600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66600 0 0 0 0 0 0 0 0 0 ENERGY: 66600 226.1515 706.0861 324.3755 35.9161 -23135.5854 1679.7223 1.6709 0.0000 4302.2791 -15859.3840 310.0394 -15840.6986 -15842.2913 308.9879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66600 WRITING COORDINATES TO DCD FILE AT STEP 66600 WRITING COORDINATES TO RESTART FILE AT STEP 66600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66650 0 0 0 0 0 0 0 0 0 GPRESSURE: 66650 0 0 0 0 0 0 0 0 0 PRESSAVG: 66650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66650 0 0 0 0 0 0 0 0 0 ENERGY: 66650 252.0707 686.3930 305.8490 42.9832 -23122.6386 1715.1292 3.9813 0.0000 4282.4382 -15833.7939 308.6096 -15816.0719 -15813.9338 309.3611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66650 WRITING COORDINATES TO DCD FILE AT STEP 66650 WRITING COORDINATES TO RESTART FILE AT STEP 66650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66700 0 0 0 0 0 0 0 0 0 GPRESSURE: 66700 0 0 0 0 0 0 0 0 0 PRESSAVG: 66700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66700 0 0 0 0 0 0 0 0 0 ENERGY: 66700 250.0119 705.3179 299.5596 35.9579 -23070.2259 1643.4173 3.9106 0.0000 4279.9302 -15852.1205 308.4289 -15834.8440 -15832.1500 308.0626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66700 WRITING COORDINATES TO DCD FILE AT STEP 66700 WRITING COORDINATES TO RESTART FILE AT STEP 66700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66750 0 0 0 0 0 0 0 0 0 GPRESSURE: 66750 0 0 0 0 0 0 0 0 0 PRESSAVG: 66750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66750 0 0 0 0 0 0 0 0 0 ENERGY: 66750 224.5047 695.9265 294.8187 35.8870 -22971.6138 1565.8897 1.1633 0.0000 4281.9891 -15871.4348 308.5772 -15853.0366 -15855.7634 306.3430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66750 WRITING COORDINATES TO DCD FILE AT STEP 66750 WRITING COORDINATES TO RESTART FILE AT STEP 66750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66800 0 0 0 0 0 0 0 0 0 GPRESSURE: 66800 0 0 0 0 0 0 0 0 0 PRESSAVG: 66800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66800 0 0 0 0 0 0 0 0 0 ENERGY: 66800 248.9422 662.8653 298.7059 40.8790 -23004.1648 1670.7970 5.6226 0.0000 4256.1579 -15820.1949 306.7157 -15802.5518 -15802.6849 305.5264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66800 WRITING COORDINATES TO DCD FILE AT STEP 66800 WRITING COORDINATES TO RESTART FILE AT STEP 66800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66850 0 0 0 0 0 0 0 0 0 GPRESSURE: 66850 0 0 0 0 0 0 0 0 0 PRESSAVG: 66850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66850 0 0 0 0 0 0 0 0 0 ENERGY: 66850 226.1923 711.8918 303.9977 40.5114 -23041.3228 1618.2380 2.9810 0.0000 4234.4990 -15903.0115 305.1549 -15886.5690 -15880.0766 304.9795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66850 WRITING COORDINATES TO DCD FILE AT STEP 66850 WRITING COORDINATES TO RESTART FILE AT STEP 66850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66900 0 0 0 0 0 0 0 0 0 GPRESSURE: 66900 0 0 0 0 0 0 0 0 0 PRESSAVG: 66900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66900 0 0 0 0 0 0 0 0 0 ENERGY: 66900 238.9251 683.4501 295.2843 41.4673 -23120.9392 1695.0551 3.1408 0.0000 4342.9627 -15820.6536 312.9713 -15803.6677 -15799.5356 309.3369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66900 WRITING COORDINATES TO DCD FILE AT STEP 66900 WRITING COORDINATES TO RESTART FILE AT STEP 66900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66950 0 0 0 0 0 0 0 0 0 GPRESSURE: 66950 0 0 0 0 0 0 0 0 0 PRESSAVG: 66950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66950 0 0 0 0 0 0 0 0 0 ENERGY: 66950 217.8306 703.7231 298.6202 47.5330 -23010.9875 1579.7447 2.8027 0.0000 4307.3136 -15853.4196 310.4022 -15837.7716 -15829.9867 307.3587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66950 WRITING COORDINATES TO DCD FILE AT STEP 66950 WRITING COORDINATES TO RESTART FILE AT STEP 66950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67000 0 0 0 0 0 0 0 0 0 GPRESSURE: 67000 0 0 0 0 0 0 0 0 0 PRESSAVG: 67000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67000 0 0 0 0 0 0 0 0 0 TIMING: 67000 CPU: 6458.23, 0.0965613/step Wall: 6623.75, 0.0993636/step, 0.910833 hours remaining, 25376 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 67000 250.0680 694.9820 303.7826 46.9043 -23049.6873 1710.6325 3.7756 0.0000 4203.1997 -15836.3425 302.8994 -15818.4129 -15818.2342 307.9968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 WRITING COORDINATES TO DCD FILE AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67050 0 0 0 0 0 0 0 0 0 GPRESSURE: 67050 0 0 0 0 0 0 0 0 0 PRESSAVG: 67050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67050 0 0 0 0 0 0 0 0 0 ENERGY: 67050 234.1388 709.3234 308.0872 48.9232 -22971.6990 1573.9789 5.8174 0.0000 4295.6639 -15795.7662 309.5627 -15778.7126 -15774.7667 307.5352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67050 WRITING COORDINATES TO DCD FILE AT STEP 67050 WRITING COORDINATES TO RESTART FILE AT STEP 67050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67100 0 0 0 0 0 0 0 0 0 GPRESSURE: 67100 0 0 0 0 0 0 0 0 0 PRESSAVG: 67100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67100 0 0 0 0 0 0 0 0 0 ENERGY: 67100 253.6453 652.4921 325.0730 45.0189 -22935.3247 1603.5132 1.9116 0.0000 4241.8400 -15811.8307 305.6839 -15793.2871 -15795.1245 308.4139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67100 WRITING COORDINATES TO DCD FILE AT STEP 67100 WRITING COORDINATES TO RESTART FILE AT STEP 67100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67150 0 0 0 0 0 0 0 0 0 GPRESSURE: 67150 0 0 0 0 0 0 0 0 0 PRESSAVG: 67150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67150 0 0 0 0 0 0 0 0 0 ENERGY: 67150 239.5180 706.7397 304.8029 47.9699 -22972.4767 1550.7207 2.6960 0.0000 4311.3665 -15808.6629 310.6943 -15792.2286 -15786.0633 308.9654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67150 WRITING COORDINATES TO DCD FILE AT STEP 67150 WRITING COORDINATES TO RESTART FILE AT STEP 67150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67200 0 0 0 0 0 0 0 0 0 GPRESSURE: 67200 0 0 0 0 0 0 0 0 0 PRESSAVG: 67200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67200 0 0 0 0 0 0 0 0 0 ENERGY: 67200 239.2981 706.5839 312.1315 42.3378 -23019.8806 1620.9123 1.7030 0.0000 4292.9741 -15803.9400 309.3689 -15785.5171 -15786.9889 308.7648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67200 WRITING COORDINATES TO DCD FILE AT STEP 67200 WRITING COORDINATES TO RESTART FILE AT STEP 67200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67250 0 0 0 0 0 0 0 0 0 GPRESSURE: 67250 0 0 0 0 0 0 0 0 0 PRESSAVG: 67250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67250 0 0 0 0 0 0 0 0 0 ENERGY: 67250 226.8011 720.7871 307.9742 39.0085 -23022.4931 1631.8992 1.9005 0.0000 4230.5538 -15863.5686 304.8706 -15844.0371 -15849.5893 308.0314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67250 WRITING COORDINATES TO DCD FILE AT STEP 67250 WRITING COORDINATES TO RESTART FILE AT STEP 67250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67300 0 0 0 0 0 0 0 0 0 GPRESSURE: 67300 0 0 0 0 0 0 0 0 0 PRESSAVG: 67300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67300 0 0 0 0 0 0 0 0 0 ENERGY: 67300 248.4745 688.8019 320.9725 39.6337 -23014.8462 1633.9884 1.7887 0.0000 4259.7064 -15821.4801 306.9715 -15803.5195 -15803.0655 307.8576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67300 WRITING COORDINATES TO DCD FILE AT STEP 67300 WRITING COORDINATES TO RESTART FILE AT STEP 67300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67350 0 0 0 0 0 0 0 0 0 GPRESSURE: 67350 0 0 0 0 0 0 0 0 0 PRESSAVG: 67350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67350 0 0 0 0 0 0 0 0 0 ENERGY: 67350 233.3518 709.9474 313.7248 46.2480 -23017.0571 1590.5667 1.9681 0.0000 4318.5235 -15802.7267 311.2101 -15786.5080 -15778.7000 306.6251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67350 WRITING COORDINATES TO DCD FILE AT STEP 67350 WRITING COORDINATES TO RESTART FILE AT STEP 67350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67400 0 0 0 0 0 0 0 0 0 GPRESSURE: 67400 0 0 0 0 0 0 0 0 0 PRESSAVG: 67400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67400 0 0 0 0 0 0 0 0 0 ENERGY: 67400 235.8275 704.6123 321.6126 38.4550 -23065.1214 1629.9233 3.0816 0.0000 4286.2608 -15845.3483 308.8851 -15827.1833 -15826.3501 307.7879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67400 WRITING COORDINATES TO DCD FILE AT STEP 67400 WRITING COORDINATES TO RESTART FILE AT STEP 67400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67450 0 0 0 0 0 0 0 0 0 GPRESSURE: 67450 0 0 0 0 0 0 0 0 0 PRESSAVG: 67450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67450 0 0 0 0 0 0 0 0 0 ENERGY: 67450 237.8871 727.6543 311.5249 38.7995 -23059.8124 1634.0104 2.3065 0.0000 4292.1145 -15815.5153 309.3069 -15798.8706 -15793.5188 308.1660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67450 WRITING COORDINATES TO DCD FILE AT STEP 67450 WRITING COORDINATES TO RESTART FILE AT STEP 67450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67500 0 0 0 0 0 0 0 0 0 GPRESSURE: 67500 0 0 0 0 0 0 0 0 0 PRESSAVG: 67500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67500 0 0 0 0 0 0 0 0 0 TIMING: 67500 CPU: 6506.54, 0.0966173/step Wall: 6673.28, 0.0990724/step, 0.894404 hours remaining, 25376 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 67500 222.4634 756.9300 301.4306 38.9465 -23068.2439 1649.4737 3.1492 0.0000 4299.3883 -15796.4622 309.8311 -15779.1563 -15776.6407 310.1275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67500 WRITING COORDINATES TO DCD FILE AT STEP 67500 WRITING COORDINATES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67550 0 0 0 0 0 0 0 0 0 GPRESSURE: 67550 0 0 0 0 0 0 0 0 0 PRESSAVG: 67550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67550 0 0 0 0 0 0 0 0 0 ENERGY: 67550 235.3832 711.3048 308.6482 42.4992 -23033.0210 1629.7491 4.5972 0.0000 4206.1607 -15894.6785 303.1128 -15876.9586 -15875.7021 308.3035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67550 WRITING COORDINATES TO DCD FILE AT STEP 67550 WRITING COORDINATES TO RESTART FILE AT STEP 67550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67600 0 0 0 0 0 0 0 0 0 GPRESSURE: 67600 0 0 0 0 0 0 0 0 0 PRESSAVG: 67600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67600 0 0 0 0 0 0 0 0 0 ENERGY: 67600 232.3781 733.7334 295.5532 40.8711 -23045.9600 1675.3519 5.8777 0.0000 4209.9720 -15852.2225 303.3874 -15835.0564 -15834.1069 304.2714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67600 WRITING COORDINATES TO DCD FILE AT STEP 67600 WRITING COORDINATES TO RESTART FILE AT STEP 67600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67650 0 0 0 0 0 0 0 0 0 GPRESSURE: 67650 0 0 0 0 0 0 0 0 0 PRESSAVG: 67650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67650 0 0 0 0 0 0 0 0 0 ENERGY: 67650 242.7527 712.0983 294.6836 47.2357 -22990.5080 1628.2050 1.7815 0.0000 4240.7319 -15823.0193 305.6041 -15806.8132 -15801.6386 304.6635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67650 WRITING 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4167.1450 -15860.1508 300.3011 -15842.4178 -15843.6855 303.7499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67750 WRITING COORDINATES TO DCD FILE AT STEP 67750 WRITING COORDINATES TO RESTART FILE AT STEP 67750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67800 0 0 0 0 0 0 0 0 0 GPRESSURE: 67800 0 0 0 0 0 0 0 0 0 PRESSAVG: 67800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67800 0 0 0 0 0 0 0 0 0 ENERGY: 67800 243.2252 684.6392 300.3808 45.1215 -22913.1010 1522.3966 4.7902 0.0000 4242.2000 -15870.3475 305.7099 -15854.1737 -15848.5975 303.6807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67800 WRITING COORDINATES TO DCD FILE AT STEP 67800 WRITING COORDINATES TO RESTART FILE AT STEP 67800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67850 0 0 0 0 0 0 0 0 0 GPRESSURE: 67850 0 0 0 0 0 0 0 0 0 PRESSAVG: 67850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67850 0 0 0 0 0 0 0 0 0 ENERGY: 67850 252.5173 702.6837 316.8139 42.1120 -22997.1754 1596.0528 3.2122 0.0000 4297.7167 -15786.0669 309.7106 -15769.2443 -15766.4463 307.6061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67850 WRITING COORDINATES TO DCD FILE AT STEP 67850 WRITING COORDINATES TO RESTART FILE AT STEP 67850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67900 0 0 0 0 0 0 0 0 0 GPRESSURE: 67900 0 0 0 0 0 0 0 0 0 PRESSAVG: 67900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67900 0 0 0 0 0 0 0 0 0 ENERGY: 67900 221.2365 709.1408 306.3269 37.7625 -22993.2046 1545.3543 3.7882 0.0000 4324.8062 -15844.7892 311.6628 -15826.3727 -15828.2134 308.0415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67900 WRITING COORDINATES TO DCD FILE AT STEP 67900 WRITING COORDINATES TO RESTART FILE AT STEP 67900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67950 0 0 0 0 0 0 0 0 0 GPRESSURE: 67950 0 0 0 0 0 0 0 0 0 PRESSAVG: 67950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67950 0 0 0 0 0 0 0 0 0 ENERGY: 67950 227.5751 690.9474 302.1372 36.1633 -22994.0759 1658.5108 1.6540 0.0000 4256.3008 -15820.7873 306.7260 -15804.4230 -15798.3911 306.5290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67950 WRITING COORDINATES TO DCD FILE AT STEP 67950 WRITING COORDINATES TO RESTART FILE AT STEP 67950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68000 0 0 0 0 0 0 0 0 0 GPRESSURE: 68000 0 0 0 0 0 0 0 0 0 PRESSAVG: 68000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68000 0 0 0 0 0 0 0 0 0 TIMING: 68000 CPU: 6554.77, 0.0964733/step Wall: 6722.74, 0.0989106/step, 0.879206 hours remaining, 25420 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 68000 221.1194 705.5862 300.1939 43.3582 -22884.1960 1560.1725 1.7280 0.0000 4210.6377 -15841.4001 303.4354 -15825.0414 -15817.7419 308.0754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68050 0 0 0 0 0 0 0 0 0 GPRESSURE: 68050 0 0 0 0 0 0 0 0 0 PRESSAVG: 68050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68050 0 0 0 0 0 0 0 0 0 ENERGY: 68050 212.1284 708.2536 296.6837 40.7777 -23086.1082 1672.1220 3.7857 0.0000 4274.2259 -15878.1313 308.0178 -15860.1626 -15858.7041 308.5400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68050 WRITING COORDINATES TO DCD FILE AT STEP 68050 WRITING COORDINATES TO RESTART FILE AT STEP 68050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68100 0 0 0 0 0 0 0 0 0 GPRESSURE: 68100 0 0 0 0 0 0 0 0 0 PRESSAVG: 68100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68100 0 0 0 0 0 0 0 0 0 ENERGY: 68100 230.0934 724.6729 301.6100 38.1609 -23059.4527 1608.6329 3.0425 0.0000 4280.8226 -15872.4175 308.4932 -15855.1503 -15852.9476 306.9914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68100 WRITING COORDINATES TO DCD FILE AT STEP 68100 WRITING COORDINATES TO RESTART FILE AT STEP 68100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68150 0 0 0 0 0 0 0 0 0 GPRESSURE: 68150 0 0 0 0 0 0 0 0 0 PRESSAVG: 68150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68150 0 0 0 0 0 0 0 0 0 ENERGY: 68150 233.0273 752.2723 308.0387 46.6154 -23159.1415 1684.3606 5.3045 0.0000 4308.6967 -15820.8260 310.5019 -15800.9624 -15806.9518 308.3054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68150 WRITING COORDINATES TO DCD FILE AT STEP 68150 WRITING COORDINATES TO RESTART FILE AT STEP 68150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68200 0 0 0 0 0 0 0 0 0 GPRESSURE: 68200 0 0 0 0 0 0 0 0 0 PRESSAVG: 68200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68200 0 0 0 0 0 0 0 0 0 ENERGY: 68200 245.5223 717.2930 299.2794 50.2969 -23069.3775 1658.6248 3.5185 0.0000 4257.5855 -15837.2572 306.8186 -15818.2682 -15820.1083 308.3459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68200 WRITING COORDINATES TO DCD FILE AT STEP 68200 WRITING COORDINATES TO RESTART FILE AT STEP 68200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68250 0 0 0 0 0 0 0 0 0 GPRESSURE: 68250 0 0 0 0 0 0 0 0 0 PRESSAVG: 68250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68250 0 0 0 0 0 0 0 0 0 ENERGY: 68250 254.2809 706.4714 303.2027 51.9988 -23034.1669 1642.1279 4.6092 0.0000 4268.3443 -15803.1317 307.5940 -15783.3247 -15790.2344 308.9122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68250 WRITING COORDINATES TO DCD FILE AT STEP 68250 WRITING COORDINATES TO RESTART FILE AT STEP 68250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68300 0 0 0 0 0 0 0 0 0 GPRESSURE: 68300 0 0 0 0 0 0 0 0 0 PRESSAVG: 68300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68300 0 0 0 0 0 0 0 0 0 ENERGY: 68300 226.9932 686.5490 309.3756 47.6691 -23024.0063 1633.1996 6.3949 0.0000 4296.1314 -15817.6935 309.5964 -15800.2687 -15798.4812 307.5374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68300 WRITING COORDINATES TO DCD FILE AT STEP 68300 WRITING COORDINATES TO RESTART FILE AT STEP 68300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68350 0 0 0 0 0 0 0 0 0 GPRESSURE: 68350 0 0 0 0 0 0 0 0 0 PRESSAVG: 68350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68350 0 0 0 0 0 0 0 0 0 ENERGY: 68350 237.0791 685.6834 308.0200 39.9718 -22993.0675 1632.3976 3.2745 0.0000 4280.4616 -15806.1795 308.4672 -15787.1819 -15791.1537 308.7286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68350 WRITING COORDINATES TO DCD FILE AT STEP 68350 WRITING COORDINATES TO RESTART FILE AT STEP 68350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68400 0 0 0 0 0 0 0 0 0 GPRESSURE: 68400 0 0 0 0 0 0 0 0 0 PRESSAVG: 68400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68400 0 0 0 0 0 0 0 0 0 ENERGY: 68400 229.6231 705.0247 304.3913 38.9927 -22925.0615 1604.1187 2.2396 0.0000 4298.3899 -15742.2814 309.7592 -15725.1561 -15722.7585 308.0299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68400 WRITING COORDINATES TO DCD FILE AT STEP 68400 WRITING COORDINATES TO RESTART FILE AT STEP 68400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68450 0 0 0 0 0 0 0 0 0 GPRESSURE: 68450 0 0 0 0 0 0 0 0 0 PRESSAVG: 68450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68450 0 0 0 0 0 0 0 0 0 ENERGY: 68450 239.0498 712.0515 301.7918 47.9735 -22955.9663 1631.4915 3.2937 0.0000 4290.9729 -15729.3415 309.2247 -15714.0897 -15704.0846 308.7438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68450 WRITING COORDINATES TO DCD FILE AT STEP 68450 WRITING COORDINATES TO RESTART FILE AT STEP 68450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68500 0 0 0 0 0 0 0 0 0 GPRESSURE: 68500 0 0 0 0 0 0 0 0 0 PRESSAVG: 68500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68500 0 0 0 0 0 0 0 0 0 TIMING: 68500 CPU: 6603.13, 0.0967173/step Wall: 6772.77, 0.100067/step, 0.875586 hours remaining, 25420 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 68500 268.1163 707.0187 309.3853 35.5195 -23151.5672 1786.0421 4.9425 0.0000 4308.6924 -15731.8505 310.5016 -15710.5524 -15722.5306 310.3855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 WRITING COORDINATES TO DCD FILE AT STEP 68500 WRITING COORDINATES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68550 0 0 0 0 0 0 0 0 0 GPRESSURE: 68550 0 0 0 0 0 0 0 0 0 PRESSAVG: 68550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68550 0 0 0 0 0 0 0 0 0 ENERGY: 68550 244.4620 714.5007 303.9476 45.4722 -22938.4101 1608.3429 4.2547 0.0000 4322.3062 -15695.1238 311.4827 -15677.4152 -15676.7118 313.6516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68550 WRITING COORDINATES TO DCD FILE AT STEP 68550 WRITING COORDINATES TO RESTART FILE AT STEP 68550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68600 0 0 0 0 0 0 0 0 0 GPRESSURE: 68600 0 0 0 0 0 0 0 0 0 PRESSAVG: 68600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68600 0 0 0 0 0 0 0 0 0 ENERGY: 68600 221.2942 704.0410 297.9266 46.2113 -22856.7972 1577.7556 3.5681 0.0000 4268.3496 -15737.6508 307.5943 -15720.1325 -15717.5342 309.9283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68600 WRITING COORDINATES TO DCD FILE AT STEP 68600 WRITING COORDINATES TO RESTART FILE AT STEP 68600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68650 0 0 0 0 0 0 0 0 0 GPRESSURE: 68650 0 0 0 0 0 0 0 0 0 PRESSAVG: 68650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68650 0 0 0 0 0 0 0 0 0 ENERGY: 68650 218.6583 709.5334 318.8847 43.7378 -22920.5533 1646.3063 3.5077 0.0000 4280.2965 -15699.6286 308.4553 -15680.4209 -15684.3124 310.7642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68650 WRITING COORDINATES TO DCD FILE AT STEP 68650 WRITING COORDINATES TO RESTART FILE AT STEP 68650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68700 0 0 0 0 0 0 0 0 0 GPRESSURE: 68700 0 0 0 0 0 0 0 0 0 PRESSAVG: 68700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68700 0 0 0 0 0 0 0 0 0 ENERGY: 68700 224.5589 717.4192 306.7314 36.0206 -22922.7963 1673.5899 2.3168 0.0000 4334.0975 -15628.0619 312.3324 -15608.7880 -15612.9810 312.3841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68700 WRITING COORDINATES TO DCD FILE AT STEP 68700 WRITING COORDINATES TO RESTART FILE AT STEP 68700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68750 0 0 0 0 0 0 0 0 0 GPRESSURE: 68750 0 0 0 0 0 0 0 0 0 PRESSAVG: 68750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68750 0 0 0 0 0 0 0 0 0 ENERGY: 68750 251.8985 682.9486 306.3058 36.5140 -22859.3704 1587.1055 8.0760 0.0000 4374.1317 -15612.3902 315.2174 -15595.4429 -15589.3802 313.4128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68750 WRITING COORDINATES TO DCD FILE AT STEP 68750 WRITING COORDINATES TO RESTART FILE AT STEP 68750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68800 0 0 0 0 0 0 0 0 0 GPRESSURE: 68800 0 0 0 0 0 0 0 0 0 PRESSAVG: 68800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68800 0 0 0 0 0 0 0 0 0 ENERGY: 68800 228.2475 715.1896 304.9520 49.1811 -22931.5048 1598.5956 5.5783 0.0000 4393.0732 -15636.6876 316.5824 -15620.1144 -15613.6868 312.5566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68800 WRITING COORDINATES TO DCD FILE AT STEP 68800 WRITING COORDINATES TO RESTART FILE AT STEP 68800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68850 0 0 0 0 0 0 0 0 0 GPRESSURE: 68850 0 0 0 0 0 0 0 0 0 PRESSAVG: 68850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68850 0 0 0 0 0 0 0 0 0 ENERGY: 68850 243.0108 744.5905 299.6722 41.5367 -23049.8106 1765.7463 2.5169 0.0000 4300.8699 -15651.8674 309.9379 -15632.4306 -15636.2738 312.2197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68850 WRITING COORDINATES TO DCD FILE AT STEP 68850 WRITING COORDINATES TO RESTART FILE AT STEP 68850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68900 0 0 0 0 0 0 0 0 0 GPRESSURE: 68900 0 0 0 0 0 0 0 0 0 PRESSAVG: 68900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68900 0 0 0 0 0 0 0 0 0 ENERGY: 68900 248.1514 732.2464 311.7954 37.5006 -23022.2819 1642.6868 3.1831 0.0000 4306.5261 -15740.1922 310.3455 -15723.3267 -15716.9035 310.3823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68900 WRITING COORDINATES TO DCD FILE AT STEP 68900 WRITING COORDINATES TO RESTART FILE AT STEP 68900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68950 0 0 0 0 0 0 0 0 0 GPRESSURE: 68950 0 0 0 0 0 0 0 0 0 PRESSAVG: 68950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68950 0 0 0 0 0 0 0 0 0 ENERGY: 68950 218.0622 738.9441 306.8010 40.2408 -22958.1797 1616.3749 6.5425 0.0000 4284.3694 -15746.8449 308.7488 -15730.1124 -15724.9878 308.0136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68950 WRITING COORDINATES TO DCD FILE AT STEP 68950 WRITING COORDINATES TO RESTART FILE AT STEP 68950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69000 0 0 0 0 0 0 0 0 0 GPRESSURE: 69000 0 0 0 0 0 0 0 0 0 PRESSAVG: 69000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69000 0 0 0 0 0 0 0 0 0 TIMING: 69000 CPU: 6651.29, 0.0963054/step Wall: 6821.98, 0.0984069/step, 0.847392 hours remaining, 25420 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 69000 255.3564 728.9205 304.5001 47.2702 -22862.6034 1599.7660 2.5257 0.0000 4216.2276 -15708.0370 303.8382 -15688.2154 -15694.8431 311.1716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE AT STEP 69000 WRITING COORDINATES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69050 0 0 0 0 0 0 0 0 0 GPRESSURE: 69050 0 0 0 0 0 0 0 0 0 PRESSAVG: 69050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69050 0 0 0 0 0 0 0 0 0 ENERGY: 69050 238.2266 690.2929 314.2350 40.6346 -22946.7948 1609.5280 2.4045 0.0000 4346.5309 -15704.9423 313.2284 -15688.5504 -15681.7269 309.1631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69050 WRITING COORDINATES TO DCD FILE AT STEP 69050 WRITING COORDINATES TO RESTART FILE AT STEP 69050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69100 0 0 0 0 0 0 0 0 0 GPRESSURE: 69100 0 0 0 0 0 0 0 0 0 PRESSAVG: 69100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69100 0 0 0 0 0 0 0 0 0 ENERGY: 69100 235.2288 685.4306 298.8937 40.6548 -22905.1697 1589.0882 4.9550 0.0000 4350.2470 -15700.6716 313.4962 -15683.3316 -15679.5398 306.8390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69100 WRITING COORDINATES TO DCD FILE AT STEP 69100 WRITING COORDINATES TO RESTART FILE AT STEP 69100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69150 0 0 0 0 0 0 0 0 0 GPRESSURE: 69150 0 0 0 0 0 0 0 0 0 PRESSAVG: 69150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69150 0 0 0 0 0 0 0 0 0 ENERGY: 69150 235.1579 732.9305 301.1482 45.4105 -23012.7639 1630.2356 5.9962 0.0000 4355.1665 -15706.7184 313.8507 -15688.0061 -15688.9144 310.2504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69150 WRITING COORDINATES TO DCD FILE AT STEP 69150 WRITING COORDINATES TO RESTART FILE AT STEP 69150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69200 0 0 0 0 0 0 0 0 0 GPRESSURE: 69200 0 0 0 0 0 0 0 0 0 PRESSAVG: 69200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69200 0 0 0 0 0 0 0 0 0 ENERGY: 69200 236.4472 696.3459 304.3464 34.8897 -23017.0945 1696.6962 6.4747 0.0000 4283.2671 -15758.6273 308.6693 -15738.9404 -15743.0925 310.8317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69200 WRITING COORDINATES TO DCD FILE AT STEP 69200 WRITING COORDINATES TO RESTART FILE AT STEP 69200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69250 0 0 0 0 0 0 0 0 0 GPRESSURE: 69250 0 0 0 0 0 0 0 0 0 PRESSAVG: 69250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69250 0 0 0 0 0 0 0 0 0 ENERGY: 69250 241.6633 713.8731 297.6268 45.8178 -22896.4758 1598.0945 8.1624 0.0000 4239.1378 -15752.1001 305.4892 -15733.5594 -15735.5714 307.9915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69250 WRITING COORDINATES TO DCD FILE AT STEP 69250 WRITING COORDINATES TO RESTART FILE AT STEP 69250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69300 0 0 0 0 0 0 0 0 0 GPRESSURE: 69300 0 0 0 0 0 0 0 0 0 PRESSAVG: 69300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69300 0 0 0 0 0 0 0 0 0 ENERGY: 69300 242.9628 701.7491 315.7435 50.5598 -22925.4422 1623.5049 2.4220 0.0000 4295.4501 -15693.0500 309.5473 -15675.0501 -15675.2894 311.2645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69300 WRITING COORDINATES TO DCD FILE AT STEP 69300 WRITING COORDINATES TO RESTART FILE AT STEP 69300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69350 0 0 0 0 0 0 0 0 0 GPRESSURE: 69350 0 0 0 0 0 0 0 0 0 PRESSAVG: 69350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69350 0 0 0 0 0 0 0 0 0 ENERGY: 69350 260.0155 675.2727 298.3299 41.5077 -23087.3248 1748.6603 4.0663 0.0000 4275.3656 -15784.1067 308.0999 -15767.3891 -15761.7760 309.0389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69350 WRITING COORDINATES TO DCD FILE AT STEP 69350 WRITING COORDINATES TO RESTART FILE AT STEP 69350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69400 0 0 0 0 0 0 0 0 0 GPRESSURE: 69400 0 0 0 0 0 0 0 0 0 PRESSAVG: 69400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69400 0 0 0 0 0 0 0 0 0 ENERGY: 69400 263.4677 693.3164 306.1072 37.9749 -22981.5280 1620.8197 6.8865 0.0000 4236.1310 -15816.8246 305.2725 -15798.2370 -15799.6462 307.0243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69400 WRITING COORDINATES TO DCD FILE AT STEP 69400 WRITING COORDINATES TO RESTART FILE AT STEP 69400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69450 0 0 0 0 0 0 0 0 0 GPRESSURE: 69450 0 0 0 0 0 0 0 0 0 PRESSAVG: 69450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69450 0 0 0 0 0 0 0 0 0 ENERGY: 69450 214.5956 733.9106 288.9297 37.0354 -23104.2960 1670.8699 3.9888 0.0000 4322.3235 -15832.6426 311.4839 -15816.3784 -15809.5411 306.8546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69450 WRITING COORDINATES TO DCD FILE AT STEP 69450 WRITING COORDINATES TO RESTART FILE AT STEP 69450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69500 0 0 0 0 0 0 0 0 0 GPRESSURE: 69500 0 0 0 0 0 0 0 0 0 PRESSAVG: 69500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69500 0 0 0 0 0 0 0 0 0 TIMING: 69500 CPU: 6699.44, 0.0962994/step Wall: 6871.18, 0.0983986/step, 0.833655 hours remaining, 25420 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 69500 216.9961 714.3632 305.9245 37.5664 -22968.2171 1594.6703 3.5084 0.0000 4192.4294 -15902.7588 302.1232 -15886.1611 -15880.2851 303.5550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 WRITING COORDINATES TO DCD FILE AT STEP 69500 WRITING COORDINATES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69550 0 0 0 0 0 0 0 0 0 GPRESSURE: 69550 0 0 0 0 0 0 0 0 0 PRESSAVG: 69550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69550 0 0 0 0 0 0 0 0 0 ENERGY: 69550 224.8834 727.2034 310.1137 44.1668 -23079.4050 1721.9137 4.3340 0.0000 4268.3016 -15778.4884 307.5909 -15757.4826 -15769.5722 306.4447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69550 WRITING COORDINATES TO DCD FILE AT STEP 69550 WRITING COORDINATES TO RESTART FILE AT STEP 69550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69600 0 0 0 0 0 0 0 0 0 GPRESSURE: 69600 0 0 0 0 0 0 0 0 0 PRESSAVG: 69600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69600 0 0 0 0 0 0 0 0 0 ENERGY: 69600 237.4141 667.8337 315.9994 45.6297 -23003.6103 1631.6585 3.0267 0.0000 4309.2931 -15792.7551 310.5449 -15775.0407 -15773.1404 309.7581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69600 WRITING COORDINATES TO DCD FILE AT STEP 69600 WRITING COORDINATES TO RESTART FILE AT STEP 69600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69650 0 0 0 0 0 0 0 0 0 GPRESSURE: 69650 0 0 0 0 0 0 0 0 0 PRESSAVG: 69650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69650 0 0 0 0 0 0 0 0 0 ENERGY: 69650 223.4496 709.9945 296.4332 34.7723 -23036.3436 1682.5278 4.7114 0.0000 4257.5430 -15826.9118 306.8156 -15809.0431 -15808.2623 306.3704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69650 WRITING COORDINATES TO DCD FILE AT STEP 69650 WRITING COORDINATES TO RESTART FILE AT STEP 69650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69700 0 0 0 0 0 0 0 0 0 GPRESSURE: 69700 0 0 0 0 0 0 0 0 0 PRESSAVG: 69700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69700 0 0 0 0 0 0 0 0 0 ENERGY: 69700 222.3191 660.5338 308.5929 39.8927 -23112.1673 1730.6504 4.2644 0.0000 4211.2903 -15934.6237 303.4824 -15917.9424 -15912.3602 306.8335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69700 WRITING COORDINATES TO DCD FILE AT STEP 69700 WRITING COORDINATES TO RESTART FILE AT STEP 69700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69750 0 0 0 0 0 0 0 0 0 GPRESSURE: 69750 0 0 0 0 0 0 0 0 0 PRESSAVG: 69750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69750 0 0 0 0 0 0 0 0 0 ENERGY: 69750 217.9810 647.6342 308.1001 41.1573 -23074.0537 1655.7714 3.1194 0.0000 4261.5829 -15938.7075 307.1067 -15921.7095 -15919.6869 302.2475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69750 WRITING COORDINATES TO DCD FILE AT STEP 69750 WRITING COORDINATES TO RESTART FILE AT STEP 69750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69800 0 0 0 0 0 0 0 0 0 GPRESSURE: 69800 0 0 0 0 0 0 0 0 0 PRESSAVG: 69800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69800 0 0 0 0 0 0 0 0 0 ENERGY: 69800 244.3107 704.6580 292.5858 42.4599 -23092.7881 1647.3986 3.5049 0.0000 4276.2178 -15881.6523 308.1613 -15861.4861 -15871.8666 305.1963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69800 WRITING COORDINATES TO DCD FILE AT STEP 69800 WRITING COORDINATES TO RESTART FILE AT STEP 69800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69850 0 0 0 0 0 0 0 0 0 GPRESSURE: 69850 0 0 0 0 0 0 0 0 0 PRESSAVG: 69850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69850 0 0 0 0 0 0 0 0 0 ENERGY: 69850 248.6059 680.7424 312.9487 40.3211 -23053.3378 1609.1595 3.6013 0.0000 4339.1789 -15818.7801 312.6986 -15800.8010 -15801.0587 307.2182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69850 WRITING COORDINATES TO DCD FILE AT STEP 69850 WRITING COORDINATES TO RESTART FILE AT STEP 69850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69900 0 0 0 0 0 0 0 0 0 GPRESSURE: 69900 0 0 0 0 0 0 0 0 0 PRESSAVG: 69900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69900 0 0 0 0 0 0 0 0 0 ENERGY: 69900 250.4483 721.1342 317.4832 41.3563 -22959.9363 1583.3044 3.3058 0.0000 4248.3696 -15794.5345 306.1545 -15776.0098 -15778.1270 305.5843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69900 WRITING COORDINATES TO DCD FILE AT STEP 69900 WRITING COORDINATES TO RESTART FILE AT STEP 69900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69950 0 0 0 0 0 0 0 0 0 GPRESSURE: 69950 0 0 0 0 0 0 0 0 0 PRESSAVG: 69950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69950 0 0 0 0 0 0 0 0 0 ENERGY: 69950 226.2232 776.8929 313.6267 36.9409 -23013.1665 1657.6090 6.9920 0.0000 4255.8913 -15738.9906 306.6965 -15721.1333 -15717.8785 308.9102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69950 WRITING COORDINATES TO DCD FILE AT STEP 69950 WRITING COORDINATES TO RESTART FILE AT STEP 69950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70000 0 0 0 0 0 0 0 0 0 GPRESSURE: 70000 0 0 0 0 0 0 0 0 0 PRESSAVG: 70000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70000 0 0 0 0 0 0 0 0 0 TIMING: 70000 CPU: 6747.66, 0.0964493/step Wall: 6920.57, 0.0987895/step, 0.823246 hours remaining, 25420 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 70000 257.0808 727.8691 309.7072 39.8675 -22987.0178 1639.6800 4.7890 0.0000 4263.1616 -15744.8625 307.2205 -15725.9075 -15727.2855 308.8701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70050 0 0 0 0 0 0 0 0 0 GPRESSURE: 70050 0 0 0 0 0 0 0 0 0 PRESSAVG: 70050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70050 0 0 0 0 0 0 0 0 0 ENERGY: 70050 257.6572 700.1747 308.8424 41.1535 -22955.2199 1688.4181 5.6285 0.0000 4234.6909 -15718.6545 305.1688 -15699.7252 -15702.0671 309.6002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70050 WRITING COORDINATES TO DCD FILE AT STEP 70050 WRITING COORDINATES TO RESTART FILE AT STEP 70050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70100 0 0 0 0 0 0 0 0 0 GPRESSURE: 70100 0 0 0 0 0 0 0 0 0 PRESSAVG: 70100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70100 0 0 0 0 0 0 0 0 0 ENERGY: 70100 246.5206 754.0492 316.9982 42.6663 -22921.2142 1589.3525 4.3119 0.0000 4283.6875 -15683.6282 308.6996 -15664.3371 -15669.0313 309.0520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70100 WRITING COORDINATES TO DCD FILE AT STEP 70100 WRITING COORDINATES TO RESTART FILE AT STEP 70100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70150 0 0 0 0 0 0 0 0 0 GPRESSURE: 70150 0 0 0 0 0 0 0 0 0 PRESSAVG: 70150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70150 0 0 0 0 0 0 0 0 0 ENERGY: 70150 238.6467 724.6070 306.1130 41.0789 -22757.1372 1454.7735 5.1637 0.0000 4272.4658 -15714.2887 307.8910 -15696.0579 -15695.9846 310.7792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70150 WRITING COORDINATES TO DCD FILE AT STEP 70150 WRITING COORDINATES TO RESTART FILE AT STEP 70150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70200 0 0 0 0 0 0 0 0 0 GPRESSURE: 70200 0 0 0 0 0 0 0 0 0 PRESSAVG: 70200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70200 0 0 0 0 0 0 0 0 0 ENERGY: 70200 237.8552 735.1387 294.3720 33.8526 -22838.1927 1557.4131 2.1986 0.0000 4274.7175 -15702.6450 308.0532 -15684.0662 -15687.5493 306.9240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70200 WRITING COORDINATES TO DCD FILE AT STEP 70200 WRITING COORDINATES TO RESTART FILE AT STEP 70200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70250 0 0 0 0 0 0 0 0 0 GPRESSURE: 70250 0 0 0 0 0 0 0 0 0 PRESSAVG: 70250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70250 0 0 0 0 0 0 0 0 0 ENERGY: 70250 244.6771 705.0983 299.3619 36.6171 -23010.8501 1664.1583 2.5863 0.0000 4354.2091 -15704.1420 313.7817 -15687.0568 -15684.5974 306.4575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70250 WRITING COORDINATES TO DCD FILE AT STEP 70250 WRITING COORDINATES TO RESTART FILE AT STEP 70250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70300 0 0 0 0 0 0 0 0 0 GPRESSURE: 70300 0 0 0 0 0 0 0 0 0 PRESSAVG: 70300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70300 0 0 0 0 0 0 0 0 0 ENERGY: 70300 214.3135 719.6467 300.2680 33.5024 -22920.2794 1665.0835 5.9578 0.0000 4315.3826 -15666.1250 310.9837 -15649.1679 -15644.7266 311.0257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70300 WRITING COORDINATES TO DCD FILE AT STEP 70300 WRITING COORDINATES TO RESTART FILE AT STEP 70300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70350 0 0 0 0 0 0 0 0 0 GPRESSURE: 70350 0 0 0 0 0 0 0 0 0 PRESSAVG: 70350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70350 0 0 0 0 0 0 0 0 0 ENERGY: 70350 243.6362 694.2285 294.1189 35.6048 -23030.7267 1742.2846 3.0847 0.0000 4328.2495 -15689.5195 311.9110 -15671.3187 -15672.5746 307.8172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70350 WRITING COORDINATES TO DCD FILE AT STEP 70350 WRITING COORDINATES TO RESTART FILE AT STEP 70350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70400 0 0 0 0 0 0 0 0 0 GPRESSURE: 70400 0 0 0 0 0 0 0 0 0 PRESSAVG: 70400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70400 0 0 0 0 0 0 0 0 0 ENERGY: 70400 249.8341 735.8544 284.0537 45.5968 -22843.7711 1642.6912 7.7741 0.0000 4223.7586 -15654.2082 304.3809 -15636.3616 -15636.6990 308.6947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70400 WRITING COORDINATES TO DCD FILE AT STEP 70400 WRITING COORDINATES TO RESTART FILE AT STEP 70400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70450 0 0 0 0 0 0 0 0 0 GPRESSURE: 70450 0 0 0 0 0 0 0 0 0 PRESSAVG: 70450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70450 0 0 0 0 0 0 0 0 0 ENERGY: 70450 239.4629 669.8589 308.5851 42.6550 -22829.7906 1543.2801 7.0895 0.0000 4322.1599 -15696.6993 311.4721 -15681.4027 -15670.5453 307.6954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70450 WRITING COORDINATES TO DCD FILE AT STEP 70450 WRITING COORDINATES TO RESTART FILE AT STEP 70450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70500 0 0 0 0 0 0 0 0 0 GPRESSURE: 70500 0 0 0 0 0 0 0 0 0 PRESSAVG: 70500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70500 0 0 0 0 0 0 0 0 0 TIMING: 70500 CPU: 6795.62, 0.0959134/step Wall: 6969.9, 0.0986596/step, 0.80846 hours remaining, 25420 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 70500 231.6815 733.2158 297.6790 39.0911 -22957.1673 1674.1987 6.8917 0.0000 4293.3098 -15681.0997 309.3931 -15663.6653 -15661.9606 307.4626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 WRITING COORDINATES TO DCD FILE AT STEP 70500 WRITING COORDINATES TO RESTART FILE AT STEP 70500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70550 0 0 0 0 0 0 0 0 0 GPRESSURE: 70550 0 0 0 0 0 0 0 0 0 PRESSAVG: 70550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70550 0 0 0 0 0 0 0 0 0 ENERGY: 70550 216.9764 700.8860 307.1868 46.4058 -22894.5154 1668.3387 0.9537 0.0000 4289.5108 -15664.2572 309.1193 -15646.1270 -15645.1015 310.5122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70550 WRITING COORDINATES TO DCD FILE AT STEP 70550 WRITING COORDINATES TO RESTART FILE AT STEP 70550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70600 0 0 0 0 0 0 0 0 0 GPRESSURE: 70600 0 0 0 0 0 0 0 0 0 PRESSAVG: 70600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70600 0 0 0 0 0 0 0 0 0 ENERGY: 70600 247.8216 707.0067 304.3614 46.5180 -22978.5698 1690.7416 6.2720 0.0000 4283.1428 -15692.7058 308.6604 -15674.9202 -15673.3922 310.3806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70600 WRITING COORDINATES TO DCD FILE AT STEP 70600 WRITING COORDINATES TO RESTART FILE AT STEP 70600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70650 0 0 0 0 0 0 0 0 0 GPRESSURE: 70650 0 0 0 0 0 0 0 0 0 PRESSAVG: 70650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70650 0 0 0 0 0 0 0 0 0 ENERGY: 70650 254.6709 713.3079 291.6858 40.3664 -22897.7099 1657.1730 3.6408 0.0000 4231.5194 -15705.3457 304.9402 -15687.6883 -15685.8239 309.9036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70650 WRITING COORDINATES TO DCD FILE AT STEP 70650 WRITING COORDINATES TO RESTART FILE AT STEP 70650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70700 0 0 0 0 0 0 0 0 0 GPRESSURE: 70700 0 0 0 0 0 0 0 0 0 PRESSAVG: 70700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70700 0 0 0 0 0 0 0 0 0 ENERGY: 70700 243.5258 701.4472 291.0650 35.9564 -22871.4278 1559.7665 2.4266 0.0000 4313.5750 -15723.6653 310.8535 -15705.1221 -15706.1619 304.3490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70700 WRITING COORDINATES TO DCD FILE AT STEP 70700 WRITING COORDINATES TO RESTART FILE AT STEP 70700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70750 0 0 0 0 0 0 0 0 0 GPRESSURE: 70750 0 0 0 0 0 0 0 0 0 PRESSAVG: 70750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70750 0 0 0 0 0 0 0 0 0 ENERGY: 70750 235.7107 690.2158 291.4043 37.7841 -22955.8093 1633.2247 9.2978 0.0000 4356.6244 -15701.5474 313.9558 -15684.1919 -15680.4293 310.1608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70750 WRITING COORDINATES TO DCD FILE AT STEP 70750 WRITING COORDINATES TO RESTART FILE AT STEP 70750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70800 0 0 0 0 0 0 0 0 0 GPRESSURE: 70800 0 0 0 0 0 0 0 0 0 PRESSAVG: 70800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70800 0 0 0 0 0 0 0 0 0 ENERGY: 70800 247.0930 717.5112 302.5350 47.5143 -22946.9815 1597.6296 7.4993 0.0000 4282.2962 -15744.9029 308.5994 -15726.7679 -15726.4516 307.8538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70800 WRITING COORDINATES TO DCD FILE AT STEP 70800 WRITING COORDINATES TO RESTART FILE AT STEP 70800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70850 0 0 0 0 0 0 0 0 0 GPRESSURE: 70850 0 0 0 0 0 0 0 0 0 PRESSAVG: 70850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70850 0 0 0 0 0 0 0 0 0 ENERGY: 70850 224.1836 702.3029 297.9746 36.9634 -22901.9998 1628.0902 5.8328 0.0000 4257.2940 -15749.3584 306.7976 -15732.5282 -15727.1036 307.5867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70850 WRITING COORDINATES TO DCD FILE AT STEP 70850 WRITING COORDINATES TO RESTART FILE AT STEP 70850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70900 0 0 0 0 0 0 0 0 0 GPRESSURE: 70900 0 0 0 0 0 0 0 0 0 PRESSAVG: 70900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70900 0 0 0 0 0 0 0 0 0 ENERGY: 70900 235.5371 722.7218 303.3751 48.2626 -23000.8605 1640.1941 4.1068 0.0000 4324.7320 -15721.9309 311.6575 -15707.0536 -15696.2915 308.4439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70900 WRITING COORDINATES TO DCD FILE AT STEP 70900 WRITING COORDINATES TO RESTART FILE AT STEP 70900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70950 0 0 0 0 0 0 0 0 0 GPRESSURE: 70950 0 0 0 0 0 0 0 0 0 PRESSAVG: 70950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70950 0 0 0 0 0 0 0 0 0 ENERGY: 70950 223.1063 705.1575 300.5229 43.4280 -22964.2116 1664.3308 5.0042 0.0000 4281.4313 -15741.2307 308.5371 -15723.6927 -15722.8260 308.0679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70950 WRITING COORDINATES TO DCD FILE AT STEP 70950 WRITING COORDINATES TO RESTART FILE AT STEP 70950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71000 0 0 0 0 0 0 0 0 0 GPRESSURE: 71000 0 0 0 0 0 0 0 0 0 PRESSAVG: 71000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71000 0 0 0 0 0 0 0 0 0 TIMING: 71000 CPU: 6843.48, 0.0957294/step Wall: 7018.82, 0.0978378/step, 0.788138 hours remaining, 25420 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 71000 230.8144 730.5509 305.8350 37.7623 -22924.9081 1613.0274 6.1964 0.0000 4171.2328 -15829.4889 300.5957 -15810.9625 -15811.9693 303.8570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE AT STEP 71000 WRITING COORDINATES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71050 0 0 0 0 0 0 0 0 0 GPRESSURE: 71050 0 0 0 0 0 0 0 0 0 PRESSAVG: 71050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71050 0 0 0 0 0 0 0 0 0 ENERGY: 71050 235.9147 737.2996 282.2253 44.3735 -22938.6391 1619.9284 6.1740 0.0000 4205.6148 -15807.1087 303.0734 -15790.0240 -15786.2187 303.0348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71050 WRITING COORDINATES TO DCD FILE AT STEP 71050 WRITING COORDINATES TO RESTART FILE AT STEP 71050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71100 0 0 0 0 0 0 0 0 0 GPRESSURE: 71100 0 0 0 0 0 0 0 0 0 PRESSAVG: 71100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71100 0 0 0 0 0 0 0 0 0 ENERGY: 71100 248.3436 709.3675 296.5893 39.6776 -23142.9508 1797.7814 8.1293 0.0000 4218.4952 -15824.5669 304.0016 -15806.6128 -15805.5011 304.5605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71100 WRITING COORDINATES TO DCD FILE AT STEP 71100 WRITING COORDINATES TO RESTART FILE AT STEP 71100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71150 0 0 0 0 0 0 0 0 0 GPRESSURE: 71150 0 0 0 0 0 0 0 0 0 PRESSAVG: 71150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71150 0 0 0 0 0 0 0 0 0 ENERGY: 71150 251.4398 692.6526 301.5576 39.5915 -22984.3075 1689.3536 3.7263 0.0000 4207.9039 -15798.0821 303.2384 -15778.6171 -15783.1787 305.4912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71150 WRITING COORDINATES TO DCD FILE AT STEP 71150 WRITING COORDINATES TO RESTART FILE AT STEP 71150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71200 0 0 0 0 0 0 0 0 0 GPRESSURE: 71200 0 0 0 0 0 0 0 0 0 PRESSAVG: 71200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71200 0 0 0 0 0 0 0 0 0 ENERGY: 71200 215.9709 713.4580 300.2411 39.2202 -22958.6056 1661.0593 4.2319 0.0000 4256.8163 -15767.6078 306.7632 -15752.5006 -15741.8681 305.9964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71200 WRITING COORDINATES TO DCD FILE AT STEP 71200 WRITING COORDINATES TO RESTART FILE AT STEP 71200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71250 0 0 0 0 0 0 0 0 0 GPRESSURE: 71250 0 0 0 0 0 0 0 0 0 PRESSAVG: 71250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71250 0 0 0 0 0 0 0 0 0 ENERGY: 71250 228.8616 736.4012 302.9346 38.1408 -23055.2777 1710.3816 4.2397 0.0000 4267.4086 -15766.9096 307.5265 -15750.0198 -15746.3202 309.4877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71250 WRITING COORDINATES TO DCD FILE AT STEP 71250 WRITING COORDINATES TO RESTART FILE AT STEP 71250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71300 0 0 0 0 0 0 0 0 0 GPRESSURE: 71300 0 0 0 0 0 0 0 0 0 PRESSAVG: 71300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71300 0 0 0 0 0 0 0 0 0 ENERGY: 71300 249.8397 705.0857 288.2695 35.6529 -23020.3199 1694.1746 3.7878 0.0000 4349.9305 -15693.5789 313.4734 -15675.4754 -15676.1554 310.2926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71300 WRITING COORDINATES TO DCD FILE AT STEP 71300 WRITING COORDINATES TO RESTART FILE AT STEP 71300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71350 0 0 0 0 0 0 0 0 0 GPRESSURE: 71350 0 0 0 0 0 0 0 0 0 PRESSAVG: 71350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71350 0 0 0 0 0 0 0 0 0 ENERGY: 71350 231.0017 697.3820 304.1631 42.4486 -22957.3827 1673.2894 6.1255 0.0000 4275.9517 -15727.0208 308.1422 -15709.0216 -15708.1608 310.2939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71350 WRITING COORDINATES TO DCD FILE AT STEP 71350 WRITING COORDINATES TO RESTART FILE AT STEP 71350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71400 0 0 0 0 0 0 0 0 0 GPRESSURE: 71400 0 0 0 0 0 0 0 0 0 PRESSAVG: 71400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71400 0 0 0 0 0 0 0 0 0 ENERGY: 71400 225.8679 743.7924 315.8548 36.1958 -23124.3391 1723.5416 8.6309 0.0000 4356.9494 -15713.5064 313.9792 -15697.4993 -15689.4834 310.1941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71400 WRITING COORDINATES TO DCD FILE AT STEP 71400 WRITING COORDINATES TO RESTART FILE AT STEP 71400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71450 0 0 0 0 0 0 0 0 0 GPRESSURE: 71450 0 0 0 0 0 0 0 0 0 PRESSAVG: 71450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71450 0 0 0 0 0 0 0 0 0 ENERGY: 71450 228.5423 667.5277 304.0724 41.0838 -22968.8251 1663.2556 1.8574 0.0000 4322.0014 -15740.4846 311.4607 -15722.5181 -15721.5235 311.7601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71450 WRITING COORDINATES TO DCD FILE AT STEP 71450 WRITING COORDINATES TO RESTART FILE AT STEP 71450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71500 0 0 0 0 0 0 0 0 0 GPRESSURE: 71500 0 0 0 0 0 0 0 0 0 PRESSAVG: 71500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71500 0 0 0 0 0 0 0 0 0 TIMING: 71500 CPU: 6891.63, 0.0962934/step Wall: 7068.15, 0.0986539/step, 0.78101 hours remaining, 25420 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 71500 250.5212 695.2248 305.6268 49.2849 -22884.1572 1566.0307 4.9059 0.0000 4329.8890 -15682.6738 312.0291 -15664.7469 -15666.1380 310.3234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71500 WRITING COORDINATES TO DCD FILE AT STEP 71500 WRITING COORDINATES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71550 0 0 0 0 0 0 0 0 0 GPRESSURE: 71550 0 0 0 0 0 0 0 0 0 PRESSAVG: 71550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71550 0 0 0 0 0 0 0 0 0 ENERGY: 71550 240.5822 689.5430 308.3525 58.1513 -23011.1586 1726.4830 5.3938 0.0000 4250.5742 -15732.0786 306.3134 -15712.7732 -15716.2478 312.5854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71550 WRITING COORDINATES TO DCD FILE AT STEP 71550 WRITING COORDINATES TO RESTART FILE AT STEP 71550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71600 0 0 0 0 0 0 0 0 0 GPRESSURE: 71600 0 0 0 0 0 0 0 0 0 PRESSAVG: 71600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71600 0 0 0 0 0 0 0 0 0 ENERGY: 71600 218.0179 720.6602 296.2818 36.6903 -22988.3049 1650.8251 4.6403 0.0000 4296.6548 -15764.5346 309.6341 -15747.2801 -15744.4800 310.7215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71600 WRITING COORDINATES TO DCD FILE AT STEP 71600 WRITING COORDINATES TO RESTART FILE AT STEP 71600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71650 0 0 0 0 0 0 0 0 0 GPRESSURE: 71650 0 0 0 0 0 0 0 0 0 PRESSAVG: 71650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71650 0 0 0 0 0 0 0 0 0 ENERGY: 71650 232.6568 741.1673 304.5512 44.8389 -23029.5393 1687.8871 5.4197 0.0000 4254.1026 -15758.9157 306.5676 -15739.7156 -15745.8356 307.0926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71650 WRITING COORDINATES TO DCD FILE AT STEP 71650 WRITING COORDINATES TO RESTART FILE AT STEP 71650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71700 0 0 0 0 0 0 0 0 0 GPRESSURE: 71700 0 0 0 0 0 0 0 0 0 PRESSAVG: 71700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71700 0 0 0 0 0 0 0 0 0 ENERGY: 71700 232.6620 709.4339 304.9478 42.5455 -23112.5869 1716.7377 0.9764 0.0000 4238.7562 -15866.5273 305.4617 -15849.3227 -15845.8325 306.8230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71700 WRITING COORDINATES TO DCD FILE AT STEP 71700 WRITING COORDINATES TO RESTART FILE AT STEP 71700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71750 0 0 0 0 0 0 0 0 0 GPRESSURE: 71750 0 0 0 0 0 0 0 0 0 PRESSAVG: 71750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71750 0 0 0 0 0 0 0 0 0 ENERGY: 71750 244.0723 704.1057 318.4622 43.7180 -23083.3679 1694.4890 3.0701 0.0000 4161.9580 -15913.4925 299.9273 -15894.6897 -15898.0034 302.8310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71750 WRITING COORDINATES TO DCD FILE AT STEP 71750 WRITING COORDINATES TO RESTART FILE AT STEP 71750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71800 0 0 0 0 0 0 0 0 0 GPRESSURE: 71800 0 0 0 0 0 0 0 0 0 PRESSAVG: 71800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71800 0 0 0 0 0 0 0 0 0 ENERGY: 71800 249.1705 688.5709 303.4601 36.4696 -23133.8291 1709.2905 2.4575 0.0000 4229.9530 -15914.4570 304.8273 -15896.2233 -15896.7464 306.2751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71800 WRITING COORDINATES TO DCD FILE AT STEP 71800 WRITING COORDINATES TO RESTART FILE AT STEP 71800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71850 0 0 0 0 0 0 0 0 0 GPRESSURE: 71850 0 0 0 0 0 0 0 0 0 PRESSAVG: 71850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71850 0 0 0 0 0 0 0 0 0 ENERGY: 71850 234.3913 716.3230 315.7231 38.2887 -23116.5153 1661.8445 4.0711 0.0000 4282.1791 -15863.6944 308.5909 -15844.8688 -15848.9441 307.3230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71850 WRITING COORDINATES TO DCD FILE AT STEP 71850 WRITING COORDINATES TO RESTART FILE AT STEP 71850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71900 0 0 0 0 0 0 0 0 0 GPRESSURE: 71900 0 0 0 0 0 0 0 0 0 PRESSAVG: 71900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71900 0 0 0 0 0 0 0 0 0 ENERGY: 71900 251.3603 685.2306 307.3486 39.4542 -23075.8184 1700.5543 3.4502 0.0000 4197.6245 -15890.7959 302.4976 -15873.6318 -15870.2891 305.5394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71900 WRITING COORDINATES TO DCD FILE AT STEP 71900 WRITING COORDINATES TO RESTART FILE AT STEP 71900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71950 0 0 0 0 0 0 0 0 0 GPRESSURE: 71950 0 0 0 0 0 0 0 0 0 PRESSAVG: 71950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71950 0 0 0 0 0 0 0 0 0 ENERGY: 71950 227.3249 706.7093 315.3696 43.0175 -23061.6644 1618.2701 1.7215 0.0000 4213.9981 -15935.2535 303.6775 -15917.2727 -15918.0546 302.4110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71950 WRITING COORDINATES TO DCD FILE AT STEP 71950 WRITING COORDINATES TO RESTART FILE AT STEP 71950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72000 0 0 0 0 0 0 0 0 0 GPRESSURE: 72000 0 0 0 0 0 0 0 0 0 PRESSAVG: 72000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72000 0 0 0 0 0 0 0 0 0 TIMING: 72000 CPU: 6939.84, 0.0964273/step Wall: 7117.67, 0.0990521/step, 0.770405 hours remaining, 25420 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 72000 227.6164 705.2446 302.8337 37.7288 -23122.7687 1694.2760 4.4229 0.0000 4287.3827 -15863.2635 308.9659 -15846.3683 -15842.3696 304.0337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 WRITING COORDINATES TO DCD FILE AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72050 0 0 0 0 0 0 0 0 0 GPRESSURE: 72050 0 0 0 0 0 0 0 0 0 PRESSAVG: 72050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72050 0 0 0 0 0 0 0 0 0 ENERGY: 72050 247.7395 694.8036 307.1587 39.7811 -23107.8533 1688.6473 5.5005 0.0000 4232.8484 -15891.3741 305.0360 -15872.7199 -15873.9324 306.7321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72050 WRITING COORDINATES TO DCD FILE AT STEP 72050 WRITING COORDINATES TO RESTART FILE AT STEP 72050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72100 0 0 0 0 0 0 0 0 0 GPRESSURE: 72100 0 0 0 0 0 0 0 0 0 PRESSAVG: 72100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72100 0 0 0 0 0 0 0 0 0 ENERGY: 72100 252.6941 756.2884 293.6537 37.8231 -23197.4344 1697.3107 5.6438 0.0000 4317.3682 -15836.6526 311.1268 -15820.8794 -15811.6272 306.2006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72100 WRITING COORDINATES TO DCD FILE AT STEP 72100 WRITING COORDINATES TO RESTART FILE AT STEP 72100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72150 0 0 0 0 0 0 0 0 0 GPRESSURE: 72150 0 0 0 0 0 0 0 0 0 PRESSAVG: 72150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72150 0 0 0 0 0 0 0 0 0 ENERGY: 72150 275.5331 695.2000 299.1075 39.5215 -23096.5470 1666.9049 3.3076 0.0000 4269.8204 -15847.1521 307.7003 -15826.9921 -15832.7506 307.6311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72150 WRITING COORDINATES TO DCD FILE AT STEP 72150 WRITING COORDINATES TO RESTART FILE AT STEP 72150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72200 0 0 0 0 0 0 0 0 0 GPRESSURE: 72200 0 0 0 0 0 0 0 0 0 PRESSAVG: 72200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72200 0 0 0 0 0 0 0 0 0 ENERGY: 72200 248.0498 724.5539 317.1993 38.8835 -23065.6102 1654.6743 1.5453 0.0000 4206.8662 -15873.8380 303.1636 -15854.5975 -15856.1113 306.3858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72200 WRITING COORDINATES TO DCD FILE AT STEP 72200 WRITING COORDINATES TO RESTART FILE AT STEP 72200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72250 0 0 0 0 0 0 0 0 0 GPRESSURE: 72250 0 0 0 0 0 0 0 0 0 PRESSAVG: 72250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72250 0 0 0 0 0 0 0 0 0 ENERGY: 72250 245.1612 721.5138 296.0281 46.3639 -23086.4011 1683.8315 2.9656 0.0000 4249.1241 -15841.4128 306.2089 -15821.6358 -15824.6124 306.7032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72250 WRITING COORDINATES TO DCD FILE AT STEP 72250 WRITING COORDINATES TO RESTART FILE AT STEP 72250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72300 0 0 0 0 0 0 0 0 0 GPRESSURE: 72300 0 0 0 0 0 0 0 0 0 PRESSAVG: 72300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72300 0 0 0 0 0 0 0 0 0 ENERGY: 72300 237.0621 788.0406 309.0162 37.5768 -23100.6029 1685.8132 3.9902 0.0000 4304.2604 -15734.8435 310.1822 -15715.8555 -15718.4017 308.9730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72300 WRITING COORDINATES TO DCD FILE AT STEP 72300 WRITING COORDINATES TO RESTART FILE AT STEP 72300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72350 0 0 0 0 0 0 0 0 0 GPRESSURE: 72350 0 0 0 0 0 0 0 0 0 PRESSAVG: 72350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72350 0 0 0 0 0 0 0 0 0 ENERGY: 72350 234.0369 741.7783 309.0338 44.2132 -22944.9457 1577.5271 4.8361 0.0000 4275.9803 -15757.5400 308.1442 -15740.3520 -15735.5457 309.3726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72350 WRITING COORDINATES TO DCD FILE AT STEP 72350 WRITING COORDINATES TO RESTART FILE AT STEP 72350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72400 0 0 0 0 0 0 0 0 0 GPRESSURE: 72400 0 0 0 0 0 0 0 0 0 PRESSAVG: 72400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72400 0 0 0 0 0 0 0 0 0 ENERGY: 72400 244.4756 725.6961 294.4749 47.8677 -22968.9065 1652.7364 2.3978 0.0000 4243.2519 -15758.0062 305.7857 -15742.2032 -15730.6411 307.5818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72400 WRITING COORDINATES TO DCD FILE AT STEP 72400 WRITING COORDINATES TO RESTART FILE AT STEP 72400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72450 0 0 0 0 0 0 0 0 0 GPRESSURE: 72450 0 0 0 0 0 0 0 0 0 PRESSAVG: 72450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72450 0 0 0 0 0 0 0 0 0 ENERGY: 72450 265.5542 733.0841 307.7611 39.9232 -22873.2224 1537.7725 4.0400 0.0000 4322.6722 -15662.4150 311.5090 -15643.9148 -15644.9803 306.7511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72450 WRITING COORDINATES TO DCD FILE AT STEP 72450 WRITING COORDINATES TO RESTART FILE AT STEP 72450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72500 0 0 0 0 0 0 0 0 0 GPRESSURE: 72500 0 0 0 0 0 0 0 0 0 PRESSAVG: 72500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72500 0 0 0 0 0 0 0 0 0 TIMING: 72500 CPU: 6987.8, 0.0959114/step Wall: 7167.13, 0.0989229/step, 0.755661 hours remaining, 25420 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 72500 251.1370 713.4886 309.7494 54.7947 -22935.3982 1635.6694 6.3558 0.0000 4337.3916 -15626.8117 312.5698 -15606.7020 -15613.3865 310.8394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 WRITING COORDINATES TO DCD FILE AT STEP 72500 WRITING COORDINATES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72550 0 0 0 0 0 0 0 0 0 GPRESSURE: 72550 0 0 0 0 0 0 0 0 0 PRESSAVG: 72550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72550 0 0 0 0 0 0 0 0 0 ENERGY: 72550 230.9701 756.2489 291.8352 40.8134 -22998.8971 1681.9818 4.4139 0.0000 4308.0250 -15684.6088 310.4535 -15665.1298 -15667.0894 314.0726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72550 WRITING COORDINATES TO DCD FILE AT STEP 72550 WRITING COORDINATES TO RESTART FILE AT STEP 72550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72600 0 0 0 0 0 0 0 0 0 GPRESSURE: 72600 0 0 0 0 0 0 0 0 0 PRESSAVG: 72600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72600 0 0 0 0 0 0 0 0 0 ENERGY: 72600 242.7448 734.9258 281.0132 34.3079 -22937.4527 1594.9847 4.2900 0.0000 4313.0137 -15732.1727 310.8130 -15715.8681 -15707.9981 308.4837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72600 WRITING COORDINATES TO DCD FILE AT STEP 72600 WRITING COORDINATES TO RESTART FILE AT STEP 72600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72650 0 0 0 0 0 0 0 0 0 GPRESSURE: 72650 0 0 0 0 0 0 0 0 0 PRESSAVG: 72650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72650 0 0 0 0 0 0 0 0 0 ENERGY: 72650 243.3609 730.5943 292.1136 42.7140 -23004.2365 1682.7126 5.8152 0.0000 4267.3065 -15739.6194 307.5192 -15720.9709 -15720.7458 310.9680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72650 WRITING COORDINATES TO DCD FILE AT STEP 72650 WRITING COORDINATES TO RESTART FILE AT STEP 72650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72700 0 0 0 0 0 0 0 0 0 GPRESSURE: 72700 0 0 0 0 0 0 0 0 0 PRESSAVG: 72700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72700 0 0 0 0 0 0 0 0 0 ENERGY: 72700 213.8946 737.6337 304.4112 38.4131 -23064.5219 1740.8303 3.5164 0.0000 4276.2000 -15749.6226 308.1601 -15730.6038 -15732.4674 309.7634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72700 WRITING COORDINATES TO DCD FILE AT STEP 72700 WRITING COORDINATES TO RESTART FILE AT STEP 72700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72750 0 0 0 0 0 0 0 0 0 GPRESSURE: 72750 0 0 0 0 0 0 0 0 0 PRESSAVG: 72750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72750 0 0 0 0 0 0 0 0 0 ENERGY: 72750 216.7833 707.6419 310.4724 48.2518 -23014.3130 1652.7165 4.0541 0.0000 4347.6231 -15726.7699 313.3071 -15709.0144 -15706.5093 310.8045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72750 WRITING COORDINATES TO DCD FILE AT STEP 72750 WRITING COORDINATES TO RESTART FILE AT STEP 72750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72800 0 0 0 0 0 0 0 0 0 GPRESSURE: 72800 0 0 0 0 0 0 0 0 0 PRESSAVG: 72800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72800 0 0 0 0 0 0 0 0 0 ENERGY: 72800 250.3162 732.5419 303.1427 37.7815 -23015.0465 1669.8994 3.2274 0.0000 4280.8047 -15737.3326 308.4919 -15718.6870 -15720.2423 312.5444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72800 WRITING COORDINATES TO DCD FILE AT STEP 72800 WRITING COORDINATES TO RESTART FILE AT STEP 72800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72850 0 0 0 0 0 0 0 0 0 GPRESSURE: 72850 0 0 0 0 0 0 0 0 0 PRESSAVG: 72850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72850 0 0 0 0 0 0 0 0 0 ENERGY: 72850 223.4154 730.4630 311.1446 40.7089 -22922.2924 1626.4025 4.7696 0.0000 4298.8846 -15686.5036 309.7948 -15668.7907 -15666.1539 309.9887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72850 WRITING COORDINATES TO DCD FILE AT STEP 72850 WRITING COORDINATES TO RESTART FILE AT STEP 72850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72900 0 0 0 0 0 0 0 0 0 GPRESSURE: 72900 0 0 0 0 0 0 0 0 0 PRESSAVG: 72900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72900 0 0 0 0 0 0 0 0 0 ENERGY: 72900 236.4925 737.2851 297.2069 35.9181 -22870.2362 1632.9107 4.0842 0.0000 4296.3972 -15629.9413 309.6156 -15610.9605 -15613.8407 309.8221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72900 WRITING COORDINATES TO DCD FILE AT STEP 72900 WRITING COORDINATES TO RESTART FILE AT STEP 72900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72950 0 0 0 0 0 0 0 0 0 GPRESSURE: 72950 0 0 0 0 0 0 0 0 0 PRESSAVG: 72950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72950 0 0 0 0 0 0 0 0 0 ENERGY: 72950 237.6478 703.5955 313.2040 45.0994 -22911.7470 1666.0047 3.7062 0.0000 4337.5818 -15604.9077 312.5835 -15584.4497 -15591.6699 311.0724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72950 WRITING COORDINATES TO DCD FILE AT STEP 72950 WRITING COORDINATES TO RESTART FILE AT STEP 72950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73000 0 0 0 0 0 0 0 0 0 GPRESSURE: 73000 0 0 0 0 0 0 0 0 0 PRESSAVG: 73000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73000 0 0 0 0 0 0 0 0 0 TIMING: 73000 CPU: 7035.98, 0.0963554/step Wall: 7216.49, 0.0987034/step, 0.740276 hours remaining, 25420 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 73000 233.8685 701.2783 316.6176 46.7639 -22864.0549 1626.9260 1.5721 0.0000 4337.0874 -15599.9412 312.5479 -15578.7314 -15588.1681 312.5480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING COORDINATES TO DCD FILE AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73050 0 0 0 0 0 0 0 0 0 GPRESSURE: 73050 0 0 0 0 0 0 0 0 0 PRESSAVG: 73050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73050 0 0 0 0 0 0 0 0 0 ENERGY: 73050 232.9707 751.4674 316.6638 39.2168 -22956.0170 1624.6127 1.7042 0.0000 4356.1189 -15633.2625 313.9193 -15614.0961 -15614.5753 316.7649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73050 WRITING COORDINATES TO DCD FILE AT STEP 73050 WRITING COORDINATES TO RESTART FILE AT STEP 73050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73100 0 0 0 0 0 0 0 0 0 GPRESSURE: 73100 0 0 0 0 0 0 0 0 0 PRESSAVG: 73100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73100 0 0 0 0 0 0 0 0 0 ENERGY: 73100 242.8378 726.5367 314.0792 54.9450 -22945.2402 1607.8298 3.6471 0.0000 4364.6711 -15630.6935 314.5356 -15612.3378 -15611.6044 312.4464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73100 WRITING COORDINATES TO DCD FILE AT STEP 73100 WRITING COORDINATES TO RESTART FILE AT STEP 73100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73150 0 0 0 0 0 0 0 0 0 GPRESSURE: 73150 0 0 0 0 0 0 0 0 0 PRESSAVG: 73150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73150 0 0 0 0 0 0 0 0 0 ENERGY: 73150 254.1625 735.4540 299.7133 37.9220 -22973.5532 1700.1412 2.4201 0.0000 4264.6119 -15679.1282 307.3250 -15658.1743 -15667.4952 312.6942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73150 WRITING COORDINATES TO DCD FILE AT STEP 73150 WRITING COORDINATES TO RESTART FILE AT STEP 73150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73200 0 0 0 0 0 0 0 0 0 GPRESSURE: 73200 0 0 0 0 0 0 0 0 0 PRESSAVG: 73200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73200 0 0 0 0 0 0 0 0 0 ENERGY: 73200 236.1171 678.7841 305.9693 41.5775 -22928.0394 1659.7145 3.7705 0.0000 4373.2707 -15628.8359 315.1554 -15611.4968 -15607.9112 312.0617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73200 WRITING COORDINATES TO DCD FILE AT STEP 73200 WRITING COORDINATES TO RESTART FILE AT STEP 73200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73250 0 0 0 0 0 0 0 0 0 GPRESSURE: 73250 0 0 0 0 0 0 0 0 0 PRESSAVG: 73250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73250 0 0 0 0 0 0 0 0 0 ENERGY: 73250 243.5378 708.1181 311.3733 36.2917 -22964.3884 1637.0652 4.2499 0.0000 4407.8353 -15615.9173 317.6462 -15597.1723 -15598.6970 313.0025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73250 WRITING COORDINATES TO DCD FILE AT STEP 73250 WRITING COORDINATES TO RESTART FILE AT STEP 73250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73300 0 0 0 0 0 0 0 0 0 GPRESSURE: 73300 0 0 0 0 0 0 0 0 0 PRESSAVG: 73300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73300 0 0 0 0 0 0 0 0 0 ENERGY: 73300 250.0950 701.0870 296.7016 45.6971 -22931.1870 1681.4256 4.4351 0.0000 4337.8879 -15613.8576 312.6055 -15595.3011 -15596.5891 313.1371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73300 WRITING COORDINATES TO DCD FILE AT STEP 73300 WRITING COORDINATES TO RESTART FILE AT STEP 73300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73350 0 0 0 0 0 0 0 0 0 GPRESSURE: 73350 0 0 0 0 0 0 0 0 0 PRESSAVG: 73350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73350 0 0 0 0 0 0 0 0 0 ENERGY: 73350 248.6547 715.6340 307.9557 39.2904 -22917.6142 1591.7971 5.0779 0.0000 4363.2054 -15645.9989 314.4300 -15626.7358 -15630.4932 314.4492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73350 WRITING COORDINATES TO DCD FILE AT STEP 73350 WRITING COORDINATES TO RESTART FILE AT STEP 73350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73400 0 0 0 0 0 0 0 0 0 GPRESSURE: 73400 0 0 0 0 0 0 0 0 0 PRESSAVG: 73400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73400 0 0 0 0 0 0 0 0 0 ENERGY: 73400 225.5698 702.7295 305.5025 42.6581 -22903.7378 1666.5121 2.3386 0.0000 4360.9452 -15597.4821 314.2671 -15575.7144 -15588.0496 316.5108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73400 WRITING COORDINATES TO DCD FILE AT STEP 73400 WRITING COORDINATES TO RESTART FILE AT STEP 73400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73450 0 0 0 0 0 0 0 0 0 GPRESSURE: 73450 0 0 0 0 0 0 0 0 0 PRESSAVG: 73450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73450 0 0 0 0 0 0 0 0 0 ENERGY: 73450 272.3211 720.4879 298.8666 42.0142 -22992.6727 1706.6649 2.1816 0.0000 4355.7098 -15594.4265 313.8899 -15575.3556 -15578.4261 312.8893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73450 WRITING COORDINATES TO DCD FILE AT STEP 73450 WRITING COORDINATES TO RESTART FILE AT STEP 73450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73500 0 0 0 0 0 0 0 0 0 GPRESSURE: 73500 0 0 0 0 0 0 0 0 0 PRESSAVG: 73500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73500 0 0 0 0 0 0 0 0 0 TIMING: 73500 CPU: 7084.13, 0.0963014/step Wall: 7265.77, 0.0985634/step, 0.725536 hours remaining, 25420 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 73500 241.7247 719.6603 296.4399 39.2156 -22858.5613 1605.0653 3.6245 0.0000 4339.1697 -15613.6614 312.6979 -15592.4693 -15603.1874 314.6781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 WRITING COORDINATES TO DCD FILE AT STEP 73500 WRITING COORDINATES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73550 0 0 0 0 0 0 0 0 0 GPRESSURE: 73550 0 0 0 0 0 0 0 0 0 PRESSAVG: 73550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73550 0 0 0 0 0 0 0 0 0 ENERGY: 73550 205.5245 662.3862 298.9405 52.3399 -22974.5288 1700.3480 5.1759 0.0000 4347.6365 -15702.1773 313.3081 -15686.1655 -15676.9640 312.1639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73550 WRITING COORDINATES TO DCD FILE AT STEP 73550 WRITING COORDINATES TO RESTART FILE AT STEP 73550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73600 0 0 0 0 0 0 0 0 0 GPRESSURE: 73600 0 0 0 0 0 0 0 0 0 PRESSAVG: 73600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73600 0 0 0 0 0 0 0 0 0 ENERGY: 73600 225.1524 718.6066 316.5833 40.2540 -22931.5292 1627.0400 4.9708 0.0000 4236.8508 -15762.0713 305.3244 -15741.4960 -15749.3608 309.1433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73600 WRITING COORDINATES TO DCD FILE AT STEP 73600 WRITING COORDINATES TO RESTART FILE AT STEP 73600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73650 0 0 0 0 0 0 0 0 0 GPRESSURE: 73650 0 0 0 0 0 0 0 0 0 PRESSAVG: 73650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73650 0 0 0 0 0 0 0 0 0 ENERGY: 73650 209.3395 745.5313 301.0086 38.8655 -23005.8870 1697.9526 3.1051 0.0000 4275.3551 -15734.7295 308.0992 -15717.8305 -15714.0752 307.1702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73650 WRITING COORDINATES TO DCD FILE AT STEP 73650 WRITING COORDINATES TO RESTART FILE AT STEP 73650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73700 0 0 0 0 0 0 0 0 0 GPRESSURE: 73700 0 0 0 0 0 0 0 0 0 PRESSAVG: 73700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73700 0 0 0 0 0 0 0 0 0 ENERGY: 73700 246.8570 712.0055 317.9237 37.8614 -23032.3458 1665.2265 4.3690 0.0000 4273.6252 -15774.4775 307.9745 -15757.0443 -15753.1381 309.0836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73700 WRITING COORDINATES TO DCD FILE AT STEP 73700 WRITING COORDINATES TO RESTART FILE AT STEP 73700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73750 0 0 0 0 0 0 0 0 0 GPRESSURE: 73750 0 0 0 0 0 0 0 0 0 PRESSAVG: 73750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73750 0 0 0 0 0 0 0 0 0 ENERGY: 73750 239.7309 695.4364 320.8361 43.6579 -23150.6321 1716.0731 2.7220 0.0000 4283.5718 -15848.6039 308.6913 -15828.8711 -15834.1236 308.4203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73750 WRITING COORDINATES TO DCD FILE AT STEP 73750 WRITING COORDINATES TO RESTART FILE AT STEP 73750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73800 0 0 0 0 0 0 0 0 0 GPRESSURE: 73800 0 0 0 0 0 0 0 0 0 PRESSAVG: 73800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73800 0 0 0 0 0 0 0 0 0 ENERGY: 73800 228.0329 726.0890 301.0974 50.3248 -23157.6258 1753.7609 2.9524 0.0000 4269.0954 -15826.2730 307.6481 -15809.6077 -15804.7841 308.6103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73800 WRITING COORDINATES TO DCD FILE AT STEP 73800 WRITING COORDINATES TO RESTART FILE AT STEP 73800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73850 0 0 0 0 0 0 0 0 0 GPRESSURE: 73850 0 0 0 0 0 0 0 0 0 PRESSAVG: 73850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73850 0 0 0 0 0 0 0 0 0 ENERGY: 73850 235.1744 712.6053 299.0579 53.2474 -23075.6359 1608.4612 2.7866 0.0000 4392.8079 -15771.4953 316.5633 -15754.4881 -15750.9348 312.3501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73850 WRITING COORDINATES TO DCD FILE AT STEP 73850 WRITING COORDINATES TO RESTART FILE AT STEP 73850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73900 0 0 0 0 0 0 0 0 0 GPRESSURE: 73900 0 0 0 0 0 0 0 0 0 PRESSAVG: 73900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73900 0 0 0 0 0 0 0 0 0 ENERGY: 73900 234.5976 691.9837 305.7942 39.3666 -22986.1465 1594.7881 1.5624 0.0000 4288.9310 -15829.1229 309.0775 -15811.7402 -15808.3143 310.4519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73900 WRITING COORDINATES TO DCD FILE AT STEP 73900 WRITING COORDINATES TO RESTART FILE AT STEP 73900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73950 0 0 0 0 0 0 0 0 0 GPRESSURE: 73950 0 0 0 0 0 0 0 0 0 PRESSAVG: 73950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73950 0 0 0 0 0 0 0 0 0 ENERGY: 73950 248.9672 728.5077 299.3117 36.2219 -23031.1712 1669.7831 4.5571 0.0000 4249.1384 -15794.6841 306.2099 -15777.3096 -15775.2243 308.1194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73950 WRITING COORDINATES TO DCD FILE AT STEP 73950 WRITING COORDINATES TO RESTART FILE AT STEP 73950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74000 0 0 0 0 0 0 0 0 0 GPRESSURE: 74000 0 0 0 0 0 0 0 0 0 PRESSAVG: 74000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74000 0 0 0 0 0 0 0 0 0 TIMING: 74000 CPU: 7132.26, 0.0962754/step Wall: 7315.04, 0.0985369/step, 0.711655 hours remaining, 25420 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 74000 220.3640 721.0199 303.7639 39.8178 -23027.5922 1673.3185 3.2260 0.0000 4262.6075 -15803.4745 307.1805 -15788.3727 -15776.9609 310.1693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE AT STEP 74000 WRITING COORDINATES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74050 0 0 0 0 0 0 0 0 0 GPRESSURE: 74050 0 0 0 0 0 0 0 0 0 PRESSAVG: 74050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74050 0 0 0 0 0 0 0 0 0 ENERGY: 74050 247.2292 715.6565 298.2510 40.7532 -23177.0309 1778.3072 6.2370 0.0000 4263.9327 -15826.6640 307.2760 -15807.8059 -15810.9311 308.4967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74050 WRITING COORDINATES TO DCD FILE AT STEP 74050 WRITING COORDINATES TO RESTART FILE AT STEP 74050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74100 0 0 0 0 0 0 0 0 0 GPRESSURE: 74100 0 0 0 0 0 0 0 0 0 PRESSAVG: 74100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74100 0 0 0 0 0 0 0 0 0 ENERGY: 74100 220.4083 714.9101 304.6118 52.4940 -23104.9483 1730.8905 1.1468 0.0000 4323.6914 -15756.7954 311.5825 -15738.5251 -15739.1238 309.4023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74100 WRITING COORDINATES TO DCD FILE AT STEP 74100 WRITING COORDINATES TO RESTART FILE AT STEP 74100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74150 0 0 0 0 0 0 0 0 0 GPRESSURE: 74150 0 0 0 0 0 0 0 0 0 PRESSAVG: 74150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74150 0 0 0 0 0 0 0 0 0 ENERGY: 74150 246.8157 710.8700 307.3605 36.6263 -23053.2681 1687.2027 2.5588 0.0000 4326.2662 -15735.5677 311.7680 -15715.6902 -15720.3813 312.3255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74150 WRITING COORDINATES TO DCD FILE AT STEP 74150 WRITING COORDINATES TO RESTART FILE AT STEP 74150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74200 0 0 0 0 0 0 0 0 0 GPRESSURE: 74200 0 0 0 0 0 0 0 0 0 PRESSAVG: 74200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74200 0 0 0 0 0 0 0 0 0 ENERGY: 74200 230.1138 729.9088 325.0824 37.3586 -23045.7018 1732.1735 5.9985 0.0000 4258.9490 -15726.1172 306.9169 -15707.4219 -15706.9760 310.0291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74200 WRITING COORDINATES TO DCD FILE AT STEP 74200 WRITING COORDINATES TO RESTART FILE AT STEP 74200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74250 0 0 0 0 0 0 0 0 0 GPRESSURE: 74250 0 0 0 0 0 0 0 0 0 PRESSAVG: 74250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74250 0 0 0 0 0 0 0 0 0 ENERGY: 74250 232.0538 724.7314 315.0968 45.2806 -23019.3965 1672.1706 3.7746 0.0000 4318.6904 -15707.5983 311.2221 -15689.8676 -15687.0671 310.8749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74250 WRITING COORDINATES TO DCD FILE AT STEP 74250 WRITING COORDINATES TO RESTART FILE AT STEP 74250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74300 0 0 0 0 0 0 0 0 0 GPRESSURE: 74300 0 0 0 0 0 0 0 0 0 PRESSAVG: 74300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74300 0 0 0 0 0 0 0 0 0 ENERGY: 74300 241.1546 699.6552 305.0237 46.7862 -22909.6767 1601.1220 2.5015 0.0000 4247.4655 -15765.9679 306.0893 -15748.1615 -15744.2159 310.7055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74300 WRITING COORDINATES TO DCD FILE AT STEP 74300 WRITING COORDINATES TO RESTART FILE AT STEP 74300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74350 0 0 0 0 0 0 0 0 0 GPRESSURE: 74350 0 0 0 0 0 0 0 0 0 PRESSAVG: 74350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74350 0 0 0 0 0 0 0 0 0 ENERGY: 74350 231.3419 731.1424 310.2636 47.7908 -23019.7378 1658.3968 5.5015 0.0000 4282.2026 -15753.0981 308.5926 -15732.8401 -15740.1098 308.8233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74350 WRITING COORDINATES TO DCD FILE AT STEP 74350 WRITING COORDINATES TO RESTART FILE AT STEP 74350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74400 0 0 0 0 0 0 0 0 0 GPRESSURE: 74400 0 0 0 0 0 0 0 0 0 PRESSAVG: 74400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74400 0 0 0 0 0 0 0 0 0 ENERGY: 74400 229.7224 728.9943 293.9977 38.6726 -23111.2704 1720.3523 1.9621 0.0000 4302.7622 -15794.8069 310.0742 -15772.2474 -15788.1585 309.5415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74400 WRITING COORDINATES TO DCD FILE AT STEP 74400 WRITING COORDINATES TO RESTART FILE AT STEP 74400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74450 0 0 0 0 0 0 0 0 0 GPRESSURE: 74450 0 0 0 0 0 0 0 0 0 PRESSAVG: 74450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74450 0 0 0 0 0 0 0 0 0 ENERGY: 74450 220.9364 723.1007 284.1918 40.9825 -23125.3349 1710.5292 4.1068 0.0000 4347.1758 -15794.3117 313.2749 -15776.5451 -15773.9700 309.8940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74450 WRITING COORDINATES TO DCD FILE AT STEP 74450 WRITING COORDINATES TO RESTART FILE AT STEP 74450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74500 0 0 0 0 0 0 0 0 0 GPRESSURE: 74500 0 0 0 0 0 0 0 0 0 PRESSAVG: 74500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74500 0 0 0 0 0 0 0 0 0 TIMING: 74500 CPU: 7180.66, 0.0967953/step Wall: 7365.03, 0.099996/step, 0.708305 hours remaining, 25420 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 74500 254.9232 723.1617 296.0027 38.1652 -22952.6627 1648.1956 2.1412 0.0000 4234.2644 -15755.8087 305.1380 -15737.4192 -15736.5873 311.4009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74500 WRITING COORDINATES TO DCD FILE AT STEP 74500 WRITING COORDINATES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74550 0 0 0 0 0 0 0 0 0 GPRESSURE: 74550 0 0 0 0 0 0 0 0 0 PRESSAVG: 74550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74550 0 0 0 0 0 0 0 0 0 ENERGY: 74550 239.2659 718.8936 305.1234 46.9869 -23085.1938 1668.9228 2.5413 0.0000 4330.6605 -15772.7993 312.0847 -15751.7398 -15759.8424 312.3818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74550 WRITING COORDINATES TO DCD FILE AT STEP 74550 WRITING COORDINATES TO RESTART FILE AT STEP 74550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74600 0 0 0 0 0 0 0 0 0 GPRESSURE: 74600 0 0 0 0 0 0 0 0 0 PRESSAVG: 74600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74600 0 0 0 0 0 0 0 0 0 ENERGY: 74600 238.0759 697.5061 293.7179 43.0267 -22888.7377 1523.9507 6.3894 0.0000 4265.1969 -15820.8741 307.3671 -15800.3728 -15806.0396 309.9782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74600 WRITING COORDINATES TO DCD FILE AT STEP 74600 WRITING COORDINATES TO RESTART FILE AT STEP 74600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74650 0 0 0 0 0 0 0 0 0 GPRESSURE: 74650 0 0 0 0 0 0 0 0 0 PRESSAVG: 74650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74650 0 0 0 0 0 0 0 0 0 ENERGY: 74650 228.5993 754.9738 284.9498 46.8464 -23038.9611 1588.9852 5.5381 0.0000 4288.0326 -15841.0359 309.0128 -15822.7357 -15820.3638 308.1003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74650 WRITING COORDINATES TO DCD FILE AT STEP 74650 WRITING COORDINATES TO RESTART FILE AT STEP 74650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74700 0 0 0 0 0 0 0 0 0 GPRESSURE: 74700 0 0 0 0 0 0 0 0 0 PRESSAVG: 74700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74700 0 0 0 0 0 0 0 0 0 ENERGY: 74700 240.1222 713.1165 313.1260 42.8538 -23051.5647 1646.6389 5.2355 0.0000 4254.6674 -15835.8043 306.6083 -15816.9820 -15816.5902 308.3443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74700 WRITING COORDINATES TO DCD FILE AT STEP 74700 WRITING COORDINATES TO RESTART FILE AT STEP 74700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74750 0 0 0 0 0 0 0 0 0 GPRESSURE: 74750 0 0 0 0 0 0 0 0 0 PRESSAVG: 74750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74750 0 0 0 0 0 0 0 0 0 ENERGY: 74750 238.3072 733.9133 300.8461 37.7035 -23138.5181 1681.3492 2.7040 0.0000 4296.7845 -15846.9103 309.6435 -15828.5310 -15825.5530 309.7988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74750 WRITING COORDINATES TO DCD FILE AT STEP 74750 WRITING COORDINATES TO RESTART FILE AT STEP 74750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74800 0 0 0 0 0 0 0 0 0 GPRESSURE: 74800 0 0 0 0 0 0 0 0 0 PRESSAVG: 74800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74800 0 0 0 0 0 0 0 0 0 ENERGY: 74800 243.1984 705.6841 307.0564 46.9567 -23178.7008 1668.6773 3.1246 0.0000 4339.6091 -15864.3942 312.7296 -15845.4199 -15844.8023 309.2571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74800 WRITING COORDINATES TO DCD FILE AT STEP 74800 WRITING COORDINATES TO RESTART FILE AT STEP 74800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74850 0 0 0 0 0 0 0 0 0 GPRESSURE: 74850 0 0 0 0 0 0 0 0 0 PRESSAVG: 74850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74850 0 0 0 0 0 0 0 0 0 ENERGY: 74850 230.5134 698.1416 307.5970 43.1118 -23241.3794 1817.0896 1.9780 0.0000 4314.7388 -15828.2092 310.9373 -15809.3955 -15809.8848 311.2290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74850 WRITING COORDINATES TO DCD FILE AT STEP 74850 WRITING COORDINATES TO RESTART FILE AT STEP 74850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74900 0 0 0 0 0 0 0 0 0 GPRESSURE: 74900 0 0 0 0 0 0 0 0 0 PRESSAVG: 74900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74900 0 0 0 0 0 0 0 0 0 ENERGY: 74900 221.7200 726.8000 305.2447 55.0774 -23184.9648 1673.4379 2.8234 0.0000 4316.7798 -15883.0816 311.0844 -15864.8870 -15862.5919 310.5770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74900 WRITING COORDINATES TO DCD FILE AT STEP 74900 WRITING COORDINATES TO RESTART FILE AT STEP 74900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74950 0 0 0 0 0 0 0 0 0 GPRESSURE: 74950 0 0 0 0 0 0 0 0 0 PRESSAVG: 74950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74950 0 0 0 0 0 0 0 0 0 ENERGY: 74950 236.1815 712.9645 305.0625 42.2609 -23124.2182 1626.3227 3.3317 0.0000 4275.8470 -15922.2474 308.1346 -15902.5957 -15907.2599 306.1600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74950 WRITING COORDINATES TO DCD FILE AT STEP 74950 WRITING COORDINATES TO RESTART FILE AT STEP 74950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75000 0 0 0 0 0 0 0 0 0 GPRESSURE: 75000 0 0 0 0 0 0 0 0 0 PRESSAVG: 75000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75000 0 0 0 0 0 0 0 0 0 TIMING: 75000 CPU: 7228.79, 0.0962654/step Wall: 7414.22, 0.0983786/step, 0.683185 hours remaining, 25420 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 75000 219.7162 687.0987 285.5818 36.2257 -23079.7511 1733.1126 2.9061 0.0000 4298.0599 -15817.0501 309.7354 -15798.3270 -15799.2475 309.2100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 WRITING COORDINATES TO DCD FILE AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75050 0 0 0 0 0 0 0 0 0 GPRESSURE: 75050 0 0 0 0 0 0 0 0 0 PRESSAVG: 75050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75050 0 0 0 0 0 0 0 0 0 ENERGY: 75050 254.6578 706.3207 305.3896 37.8908 -23062.6214 1629.6717 5.8600 0.0000 4344.1650 -15778.6656 313.0579 -15760.1640 -15761.6999 309.1559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75050 WRITING COORDINATES TO DCD FILE AT STEP 75050 WRITING COORDINATES TO RESTART FILE AT STEP 75050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75100 0 0 0 0 0 0 0 0 0 GPRESSURE: 75100 0 0 0 0 0 0 0 0 0 PRESSAVG: 75100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75100 0 0 0 0 0 0 0 0 0 ENERGY: 75100 222.8004 724.1812 284.3010 50.3526 -23017.2932 1660.9680 4.1627 0.0000 4293.9701 -15776.5571 309.4407 -15757.8329 -15758.5879 311.6357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75100 WRITING COORDINATES TO DCD FILE AT STEP 75100 WRITING COORDINATES TO RESTART FILE AT STEP 75100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75150 0 0 0 0 0 0 0 0 0 GPRESSURE: 75150 0 0 0 0 0 0 0 0 0 PRESSAVG: 75150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75150 0 0 0 0 0 0 0 0 0 ENERGY: 75150 241.0161 703.6240 289.0474 45.0197 -23102.5889 1700.2876 2.5352 0.0000 4329.6115 -15791.4474 312.0091 -15772.1032 -15774.2537 311.4517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75150 WRITING COORDINATES TO DCD FILE AT STEP 75150 WRITING COORDINATES TO RESTART FILE AT STEP 75150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75200 0 0 0 0 0 0 0 0 0 GPRESSURE: 75200 0 0 0 0 0 0 0 0 0 PRESSAVG: 75200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75200 0 0 0 0 0 0 0 0 0 ENERGY: 75200 246.7415 718.4471 299.3378 46.6494 -23180.4416 1767.9447 6.3272 0.0000 4332.8225 -15762.1715 312.2405 -15740.0590 -15752.3440 313.9034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75200 WRITING COORDINATES TO DCD FILE AT STEP 75200 WRITING COORDINATES TO RESTART FILE AT STEP 75200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75250 0 0 0 0 0 0 0 0 0 GPRESSURE: 75250 0 0 0 0 0 0 0 0 0 PRESSAVG: 75250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75250 0 0 0 0 0 0 0 0 0 ENERGY: 75250 250.9214 738.3348 300.1863 47.9051 -23069.7470 1650.0262 4.4061 0.0000 4352.3210 -15725.6461 313.6456 -15705.4834 -15711.3684 313.0319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75250 WRITING COORDINATES TO DCD FILE AT STEP 75250 WRITING COORDINATES TO RESTART FILE AT STEP 75250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75300 0 0 0 0 0 0 0 0 0 GPRESSURE: 75300 0 0 0 0 0 0 0 0 0 PRESSAVG: 75300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75300 0 0 0 0 0 0 0 0 0 ENERGY: 75300 226.2942 761.0669 301.9991 40.5209 -23080.4944 1718.6157 6.2312 0.0000 4252.5369 -15773.2295 306.4548 -15753.2682 -15756.4672 310.2775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75300 WRITING COORDINATES TO DCD FILE AT STEP 75300 WRITING COORDINATES TO RESTART FILE AT STEP 75300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75350 0 0 0 0 0 0 0 0 0 GPRESSURE: 75350 0 0 0 0 0 0 0 0 0 PRESSAVG: 75350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75350 0 0 0 0 0 0 0 0 0 ENERGY: 75350 245.7040 718.9165 311.4070 43.8045 -22993.3073 1564.6140 3.5714 0.0000 4310.3806 -15794.9092 310.6233 -15776.9319 -15774.2261 307.1651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75350 WRITING COORDINATES TO DCD FILE AT STEP 75350 WRITING COORDINATES TO RESTART FILE AT STEP 75350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75400 0 0 0 0 0 0 0 0 0 GPRESSURE: 75400 0 0 0 0 0 0 0 0 0 PRESSAVG: 75400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75400 0 0 0 0 0 0 0 0 0 ENERGY: 75400 231.0430 737.0864 299.1619 43.9121 -22972.7297 1595.1268 3.9986 0.0000 4319.0244 -15743.3765 311.2462 -15724.6668 -15726.5056 311.4122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75400 WRITING COORDINATES TO DCD FILE AT STEP 75400 WRITING COORDINATES TO RESTART FILE AT STEP 75400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75450 0 0 0 0 0 0 0 0 0 GPRESSURE: 75450 0 0 0 0 0 0 0 0 0 PRESSAVG: 75450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75450 0 0 0 0 0 0 0 0 0 ENERGY: 75450 246.5806 710.9317 307.3188 42.2542 -22957.9269 1621.6035 3.3593 0.0000 4302.0330 -15723.8457 310.0217 -15704.6753 -15707.3072 308.4446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75450 WRITING COORDINATES TO DCD FILE AT STEP 75450 WRITING COORDINATES TO RESTART FILE AT STEP 75450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75500 0 0 0 0 0 0 0 0 0 GPRESSURE: 75500 0 0 0 0 0 0 0 0 0 PRESSAVG: 75500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75500 0 0 0 0 0 0 0 0 0 TIMING: 75500 CPU: 7276.82, 0.0960534/step Wall: 7463.45, 0.0984471/step, 0.669987 hours remaining, 25420 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 75500 245.9979 718.9026 300.2738 32.9220 -22810.1579 1550.8342 2.0860 0.0000 4279.3260 -15679.8154 308.3853 -15663.2718 -15654.5645 311.3825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75500 WRITING COORDINATES TO DCD FILE AT STEP 75500 WRITING COORDINATES TO RESTART FILE AT STEP 75500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75550 0 0 0 0 0 0 0 0 0 GPRESSURE: 75550 0 0 0 0 0 0 0 0 0 PRESSAVG: 75550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75550 0 0 0 0 0 0 0 0 0 ENERGY: 75550 243.1765 697.6009 307.1343 48.6369 -22875.2650 1651.7620 3.6670 0.0000 4298.8249 -15624.4624 309.7905 -15603.4128 -15614.0043 311.8878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75550 WRITING COORDINATES TO DCD FILE AT STEP 75550 WRITING COORDINATES TO RESTART FILE AT STEP 75550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75600 0 0 0 0 0 0 0 0 0 GPRESSURE: 75600 0 0 0 0 0 0 0 0 0 PRESSAVG: 75600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75600 0 0 0 0 0 0 0 0 0 ENERGY: 75600 222.1105 686.7840 295.5272 46.4183 -22845.9625 1609.4932 3.5985 0.0000 4329.8697 -15652.1612 312.0277 -15634.1023 -15633.0955 311.4796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75600 WRITING COORDINATES TO DCD FILE AT STEP 75600 WRITING COORDINATES TO RESTART FILE AT STEP 75600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75650 0 0 0 0 0 0 0 0 0 GPRESSURE: 75650 0 0 0 0 0 0 0 0 0 PRESSAVG: 75650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75650 0 0 0 0 0 0 0 0 0 ENERGY: 75650 244.8737 709.8377 291.2627 44.9514 -22778.6458 1563.2452 3.2855 0.0000 4314.1874 -15607.0022 310.8976 -15588.6974 -15589.7100 311.3727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75650 WRITING COORDINATES TO DCD FILE AT STEP 75650 WRITING COORDINATES TO RESTART FILE AT STEP 75650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75700 0 0 0 0 0 0 0 0 0 GPRESSURE: 75700 0 0 0 0 0 0 0 0 0 PRESSAVG: 75700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75700 0 0 0 0 0 0 0 0 0 ENERGY: 75700 253.8697 669.3299 296.4702 45.8740 -22926.8347 1670.6120 8.0046 0.0000 4358.1873 -15624.4868 314.0684 -15607.1267 -15602.7359 313.7106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75700 WRITING COORDINATES TO DCD FILE AT STEP 75700 WRITING COORDINATES TO RESTART FILE AT STEP 75700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75750 0 0 0 0 0 0 0 0 0 GPRESSURE: 75750 0 0 0 0 0 0 0 0 0 PRESSAVG: 75750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75750 0 0 0 0 0 0 0 0 0 ENERGY: 75750 239.2967 685.1620 307.0951 42.0742 -22968.6447 1684.2458 5.0779 0.0000 4353.6243 -15652.0686 313.7396 -15632.9881 -15634.5928 313.8411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75750 WRITING COORDINATES TO DCD FILE AT STEP 75750 WRITING COORDINATES TO RESTART FILE AT STEP 75750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75800 0 0 0 0 0 0 0 0 0 GPRESSURE: 75800 0 0 0 0 0 0 0 0 0 PRESSAVG: 75800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75800 0 0 0 0 0 0 0 0 0 ENERGY: 75800 231.4851 700.1217 303.8902 42.5275 -22959.0807 1634.2204 0.8615 0.0000 4369.6516 -15676.3228 314.8946 -15657.3287 -15659.0547 313.1484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75800 WRITING COORDINATES TO DCD FILE AT STEP 75800 WRITING COORDINATES TO RESTART FILE AT STEP 75800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75850 0 0 0 0 0 0 0 0 0 GPRESSURE: 75850 0 0 0 0 0 0 0 0 0 PRESSAVG: 75850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75850 0 0 0 0 0 0 0 0 0 ENERGY: 75850 223.6879 672.3909 302.6668 43.3633 -22859.0172 1551.6172 2.5295 0.0000 4292.0366 -15770.7251 309.3013 -15753.1526 -15751.2798 309.9800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75850 WRITING COORDINATES TO DCD FILE AT STEP 75850 WRITING COORDINATES TO RESTART FILE AT STEP 75850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75900 0 0 0 0 0 0 0 0 0 GPRESSURE: 75900 0 0 0 0 0 0 0 0 0 PRESSAVG: 75900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75900 0 0 0 0 0 0 0 0 0 ENERGY: 75900 233.5213 675.6738 293.1463 48.9964 -23001.2174 1657.6955 8.2567 0.0000 4354.4023 -15729.5250 313.7956 -15714.0836 -15704.3490 312.3487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75900 WRITING COORDINATES TO DCD FILE AT STEP 75900 WRITING COORDINATES TO RESTART FILE AT STEP 75900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75950 0 0 0 0 0 0 0 0 0 GPRESSURE: 75950 0 0 0 0 0 0 0 0 0 PRESSAVG: 75950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75950 0 0 0 0 0 0 0 0 0 ENERGY: 75950 237.1110 729.9135 300.1336 43.6956 -23013.9911 1723.2884 4.0509 0.0000 4317.6103 -15658.1877 311.1443 -15641.3627 -15637.8483 311.6324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75950 WRITING COORDINATES TO DCD FILE AT STEP 75950 WRITING COORDINATES TO RESTART FILE AT STEP 75950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76000 0 0 0 0 0 0 0 0 0 GPRESSURE: 76000 0 0 0 0 0 0 0 0 0 PRESSAVG: 76000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76000 0 0 0 0 0 0 0 0 0 TIMING: 76000 CPU: 7324.72, 0.0957954/step Wall: 7512.37, 0.0978538/step, 0.652358 hours remaining, 25420 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 76000 240.4203 700.1240 297.2855 44.2840 -22876.6768 1603.4222 1.1545 0.0000 4324.0636 -15665.9227 311.6093 -15647.4269 -15649.2599 312.9633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76050 0 0 0 0 0 0 0 0 0 GPRESSURE: 76050 0 0 0 0 0 0 0 0 0 PRESSAVG: 76050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76050 0 0 0 0 0 0 0 0 0 ENERGY: 76050 258.4718 718.8659 305.1781 44.6783 -22998.9532 1685.9382 3.8641 0.0000 4239.0550 -15742.9019 305.4832 -15722.6773 -15729.1722 310.7959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76050 WRITING COORDINATES TO DCD FILE AT STEP 76050 WRITING COORDINATES TO RESTART FILE AT STEP 76050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76100 0 0 0 0 0 0 0 0 0 GPRESSURE: 76100 0 0 0 0 0 0 0 0 0 PRESSAVG: 76100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76100 0 0 0 0 0 0 0 0 0 ENERGY: 76100 232.0138 753.2518 291.5234 42.8806 -22884.7848 1612.9634 4.6354 0.0000 4325.2790 -15622.2374 311.6969 -15606.6593 -15598.8202 307.1895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76100 WRITING COORDINATES TO DCD FILE AT STEP 76100 WRITING COORDINATES TO RESTART FILE AT STEP 76100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76150 0 0 0 0 0 0 0 0 0 GPRESSURE: 76150 0 0 0 0 0 0 0 0 0 PRESSAVG: 76150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76150 0 0 0 0 0 0 0 0 0 ENERGY: 76150 234.9821 790.1130 300.4964 45.2435 -22844.9446 1576.7857 3.3103 0.0000 4317.7388 -15576.2748 311.1535 -15554.7521 -15566.3753 313.3965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76150 WRITING COORDINATES TO DCD FILE AT STEP 76150 WRITING COORDINATES TO RESTART FILE AT STEP 76150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76200 0 0 0 0 0 0 0 0 0 GPRESSURE: 76200 0 0 0 0 0 0 0 0 0 PRESSAVG: 76200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76200 0 0 0 0 0 0 0 0 0 ENERGY: 76200 245.7784 714.9984 315.7899 39.2851 -22965.0017 1658.9350 1.7630 0.0000 4278.0421 -15710.4098 308.2928 -15693.5717 -15685.9981 310.6386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76200 WRITING COORDINATES TO DCD FILE AT STEP 76200 WRITING COORDINATES TO RESTART FILE AT STEP 76200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76250 0 0 0 0 0 0 0 0 0 GPRESSURE: 76250 0 0 0 0 0 0 0 0 0 PRESSAVG: 76250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76250 0 0 0 0 0 0 0 0 0 ENERGY: 76250 219.9330 718.0335 306.4537 33.9322 -23176.5473 1808.6346 1.2175 0.0000 4360.4166 -15727.9262 314.2290 -15709.6069 -15708.3201 311.2780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76250 WRITING COORDINATES TO DCD FILE AT STEP 76250 WRITING COORDINATES TO RESTART FILE AT STEP 76250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76300 0 0 0 0 0 0 0 0 0 GPRESSURE: 76300 0 0 0 0 0 0 0 0 0 PRESSAVG: 76300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76300 0 0 0 0 0 0 0 0 0 ENERGY: 76300 237.3707 749.3692 316.5779 46.1450 -23144.1705 1671.6467 1.0041 0.0000 4362.0287 -15760.0282 314.3452 -15742.3885 -15738.4695 312.3597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76300 WRITING COORDINATES TO DCD FILE AT STEP 76300 WRITING COORDINATES TO RESTART FILE AT STEP 76300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76350 0 0 0 0 0 0 0 0 0 GPRESSURE: 76350 0 0 0 0 0 0 0 0 0 PRESSAVG: 76350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76350 0 0 0 0 0 0 0 0 0 ENERGY: 76350 236.8066 734.6286 305.7368 39.9378 -22937.1437 1622.6595 3.3740 0.0000 4197.7158 -15796.2846 302.5042 -15777.7215 -15777.8003 309.5451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76350 WRITING COORDINATES TO DCD FILE AT STEP 76350 WRITING COORDINATES TO RESTART FILE AT STEP 76350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76400 0 0 0 0 0 0 0 0 0 GPRESSURE: 76400 0 0 0 0 0 0 0 0 0 PRESSAVG: 76400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76400 0 0 0 0 0 0 0 0 0 ENERGY: 76400 241.2487 704.2350 306.3933 53.9309 -22923.9256 1533.2578 4.1874 0.0000 4246.0871 -15834.5853 305.9900 -15816.8123 -15814.3708 305.2033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76400 WRITING COORDINATES TO DCD FILE AT STEP 76400 WRITING COORDINATES TO RESTART FILE AT STEP 76400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76450 0 0 0 0 0 0 0 0 0 GPRESSURE: 76450 0 0 0 0 0 0 0 0 0 PRESSAVG: 76450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76450 0 0 0 0 0 0 0 0 0 ENERGY: 76450 235.8321 698.3211 303.1475 45.3611 -23041.1468 1684.5002 4.5726 0.0000 4203.4587 -15865.9535 302.9180 -15844.9699 -15855.0177 305.7222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76450 WRITING COORDINATES TO DCD FILE AT STEP 76450 WRITING COORDINATES TO RESTART FILE AT STEP 76450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76500 0 0 0 0 0 0 0 0 0 GPRESSURE: 76500 0 0 0 0 0 0 0 0 0 PRESSAVG: 76500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76500 0 0 0 0 0 0 0 0 0 TIMING: 76500 CPU: 7372.92, 0.0964033/step Wall: 7562.09, 0.0994356/step, 0.649093 hours remaining, 25420 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 76500 251.3056 723.9356 290.4719 45.0054 -22974.0201 1601.1495 6.4276 0.0000 4245.0698 -15810.6546 305.9167 -15793.3602 -15789.3976 306.3606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 WRITING COORDINATES TO DCD FILE AT STEP 76500 WRITING COORDINATES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76550 0 0 0 0 0 0 0 0 0 GPRESSURE: 76550 0 0 0 0 0 0 0 0 0 PRESSAVG: 76550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76550 0 0 0 0 0 0 0 0 0 ENERGY: 76550 241.1172 713.8153 299.1545 52.6074 -23036.3882 1672.3641 6.0949 0.0000 4234.8763 -15816.3586 305.1821 -15799.2179 -15794.0276 305.5330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76550 WRITING COORDINATES TO DCD FILE AT STEP 76550 WRITING COORDINATES TO RESTART FILE AT STEP 76550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76600 0 0 0 0 0 0 0 0 0 GPRESSURE: 76600 0 0 0 0 0 0 0 0 0 PRESSAVG: 76600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76600 0 0 0 0 0 0 0 0 0 ENERGY: 76600 262.4604 706.8235 305.9745 39.8186 -23088.1514 1612.6537 1.9245 0.0000 4344.6750 -15813.8212 313.0946 -15794.9390 -15794.3667 306.4206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76600 WRITING COORDINATES TO DCD FILE AT STEP 76600 WRITING COORDINATES TO RESTART FILE AT STEP 76600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76650 0 0 0 0 0 0 0 0 0 GPRESSURE: 76650 0 0 0 0 0 0 0 0 0 PRESSAVG: 76650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76650 0 0 0 0 0 0 0 0 0 ENERGY: 76650 270.0423 719.0949 291.8019 34.2054 -23037.1600 1712.1832 1.2772 0.0000 4289.6563 -15718.8988 309.1298 -15701.5073 -15697.0023 310.2339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76650 WRITING 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4242.6742 -15765.9284 305.7441 -15747.2984 -15746.5162 306.8841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76750 WRITING COORDINATES TO DCD FILE AT STEP 76750 WRITING COORDINATES TO RESTART FILE AT STEP 76750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76800 0 0 0 0 0 0 0 0 0 GPRESSURE: 76800 0 0 0 0 0 0 0 0 0 PRESSAVG: 76800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76800 0 0 0 0 0 0 0 0 0 ENERGY: 76800 234.0873 730.6885 300.4165 48.5831 -23154.4222 1793.8606 1.4712 0.0000 4306.0407 -15739.2743 310.3105 -15720.2111 -15722.3573 311.0032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76800 WRITING COORDINATES TO DCD FILE AT STEP 76800 WRITING COORDINATES TO RESTART FILE AT STEP 76800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76850 0 0 0 0 0 0 0 0 0 GPRESSURE: 76850 0 0 0 0 0 0 0 0 0 PRESSAVG: 76850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76850 0 0 0 0 0 0 0 0 0 ENERGY: 76850 225.3659 716.9663 296.1575 44.1801 -23009.0422 1666.6451 2.9481 0.0000 4299.5829 -15757.1963 309.8451 -15739.8140 -15734.8563 310.1614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76850 WRITING COORDINATES TO DCD FILE AT STEP 76850 WRITING COORDINATES TO RESTART FILE AT STEP 76850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76900 0 0 0 0 0 0 0 0 0 GPRESSURE: 76900 0 0 0 0 0 0 0 0 0 PRESSAVG: 76900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76900 0 0 0 0 0 0 0 0 0 ENERGY: 76900 238.7778 736.1969 313.7675 48.7118 -23022.2120 1616.6605 4.6116 0.0000 4288.8853 -15774.6006 309.0742 -15758.1442 -15750.5144 308.0593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76900 WRITING COORDINATES TO DCD FILE AT STEP 76900 WRITING COORDINATES TO RESTART FILE AT STEP 76900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76950 0 0 0 0 0 0 0 0 0 GPRESSURE: 76950 0 0 0 0 0 0 0 0 0 PRESSAVG: 76950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76950 0 0 0 0 0 0 0 0 0 ENERGY: 76950 232.9960 714.5611 314.8931 42.4791 -23125.4036 1715.0147 3.2111 0.0000 4309.8909 -15792.3576 310.5880 -15772.7792 -15775.4821 310.7405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76950 WRITING COORDINATES TO DCD FILE AT STEP 76950 WRITING COORDINATES TO RESTART FILE AT STEP 76950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77000 0 0 0 0 0 0 0 0 0 GPRESSURE: 77000 0 0 0 0 0 0 0 0 0 PRESSAVG: 77000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77000 0 0 0 0 0 0 0 0 0 TIMING: 77000 CPU: 7421.19, 0.0965393/step Wall: 7611.58, 0.0989867/step, 0.632415 hours remaining, 25420 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 77000 242.4443 710.1501 299.0897 52.4810 -23084.9185 1712.2717 1.5160 0.0000 4294.8285 -15772.1372 309.5025 -15752.7726 -15755.8510 310.6806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE AT STEP 77000 WRITING COORDINATES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77050 0 0 0 0 0 0 0 0 0 GPRESSURE: 77050 0 0 0 0 0 0 0 0 0 PRESSAVG: 77050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77050 0 0 0 0 0 0 0 0 0 ENERGY: 77050 243.7658 742.5236 303.3009 43.5786 -23077.2043 1650.9199 3.1230 0.0000 4330.6063 -15759.3863 312.0808 -15739.4802 -15745.0149 312.2734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77050 WRITING COORDINATES TO DCD FILE AT STEP 77050 WRITING COORDINATES TO RESTART FILE AT STEP 77050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77100 0 0 0 0 0 0 0 0 0 GPRESSURE: 77100 0 0 0 0 0 0 0 0 0 PRESSAVG: 77100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77100 0 0 0 0 0 0 0 0 0 ENERGY: 77100 232.9375 761.8905 290.7272 47.7287 -23094.1053 1693.2411 4.8636 0.0000 4268.2654 -15794.4512 307.5883 -15777.2233 -15771.9832 310.8455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77100 WRITING COORDINATES TO DCD FILE AT STEP 77100 WRITING COORDINATES TO RESTART FILE AT STEP 77100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77150 0 0 0 0 0 0 0 0 0 GPRESSURE: 77150 0 0 0 0 0 0 0 0 0 PRESSAVG: 77150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77150 0 0 0 0 0 0 0 0 0 ENERGY: 77150 247.7266 701.1328 296.4358 46.9666 -23021.3786 1628.2952 6.2027 0.0000 4206.0487 -15888.5703 303.1047 -15870.4297 -15869.7175 306.7998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77150 WRITING COORDINATES TO DCD FILE AT STEP 77150 WRITING COORDINATES TO RESTART FILE AT STEP 77150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77200 0 0 0 0 0 0 0 0 0 GPRESSURE: 77200 0 0 0 0 0 0 0 0 0 PRESSAVG: 77200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77200 0 0 0 0 0 0 0 0 0 ENERGY: 77200 237.8045 732.4192 292.1158 40.0183 -23088.5394 1629.0312 5.2585 0.0000 4280.5524 -15871.3395 308.4737 -15849.9084 -15862.4710 304.9818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77200 WRITING COORDINATES TO DCD FILE AT STEP 77200 WRITING COORDINATES TO RESTART FILE AT STEP 77200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77250 0 0 0 0 0 0 0 0 0 GPRESSURE: 77250 0 0 0 0 0 0 0 0 0 PRESSAVG: 77250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77250 0 0 0 0 0 0 0 0 0 ENERGY: 77250 226.8423 729.2016 306.6168 38.0920 -22976.4531 1629.8563 4.3543 0.0000 4162.3497 -15879.1401 299.9556 -15859.0142 -15865.9482 305.3992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77250 WRITING COORDINATES TO DCD FILE AT STEP 77250 WRITING COORDINATES TO RESTART FILE AT STEP 77250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77300 0 0 0 0 0 0 0 0 0 GPRESSURE: 77300 0 0 0 0 0 0 0 0 0 PRESSAVG: 77300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77300 0 0 0 0 0 0 0 0 0 ENERGY: 77300 238.1397 707.5522 298.4945 43.0484 -23226.8763 1713.3158 3.9146 0.0000 4304.5649 -15917.8464 310.2042 -15902.6564 -15890.7090 304.9343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77300 WRITING COORDINATES TO DCD FILE AT STEP 77300 WRITING COORDINATES TO RESTART FILE AT STEP 77300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77350 0 0 0 0 0 0 0 0 0 GPRESSURE: 77350 0 0 0 0 0 0 0 0 0 PRESSAVG: 77350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77350 0 0 0 0 0 0 0 0 0 ENERGY: 77350 236.7021 724.4113 297.9172 45.9376 -23124.7113 1674.2220 5.0474 0.0000 4206.8512 -15933.6225 303.1625 -15915.3539 -15916.0850 304.9129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77350 WRITING COORDINATES TO DCD FILE AT STEP 77350 WRITING COORDINATES TO RESTART FILE AT STEP 77350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77400 0 0 0 0 0 0 0 0 0 GPRESSURE: 77400 0 0 0 0 0 0 0 0 0 PRESSAVG: 77400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77400 0 0 0 0 0 0 0 0 0 ENERGY: 77400 245.7903 713.9292 303.4931 43.9044 -23145.2070 1674.9971 3.3892 0.0000 4283.7444 -15875.9592 308.7037 -15856.7574 -15860.3224 304.7791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77400 WRITING COORDINATES TO DCD FILE AT STEP 77400 WRITING COORDINATES TO RESTART FILE AT STEP 77400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77450 0 0 0 0 0 0 0 0 0 GPRESSURE: 77450 0 0 0 0 0 0 0 0 0 PRESSAVG: 77450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77450 0 0 0 0 0 0 0 0 0 ENERGY: 77450 214.6520 686.0751 308.3642 42.5642 -23068.6169 1609.3495 9.5231 0.0000 4275.3969 -15922.6918 308.1022 -15904.3310 -15904.0947 304.8408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77450 WRITING COORDINATES TO DCD FILE AT STEP 77450 WRITING COORDINATES TO RESTART FILE AT STEP 77450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77500 0 0 0 0 0 0 0 0 0 GPRESSURE: 77500 0 0 0 0 0 0 0 0 0 PRESSAVG: 77500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77500 0 0 0 0 0 0 0 0 0 TIMING: 77500 CPU: 7469.32, 0.0962634/step Wall: 7660.8, 0.0984233/step, 0.615146 hours remaining, 25420 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 77500 244.5545 734.8646 310.4610 45.4804 -23134.0755 1675.8824 3.6855 0.0000 4240.4019 -15878.7452 305.5803 -15860.7143 -15859.3119 305.0903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77500 WRITING COORDINATES TO DCD FILE AT STEP 77500 WRITING COORDINATES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77550 0 0 0 0 0 0 0 0 0 GPRESSURE: 77550 0 0 0 0 0 0 0 0 0 PRESSAVG: 77550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77550 0 0 0 0 0 0 0 0 0 ENERGY: 77550 229.5570 733.6612 302.0028 42.5343 -23233.8511 1768.7933 6.3298 0.0000 4310.2583 -15840.7144 310.6144 -15820.8662 -15827.9157 305.8244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77550 WRITING COORDINATES TO DCD FILE AT STEP 77550 WRITING COORDINATES TO RESTART FILE AT STEP 77550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77600 0 0 0 0 0 0 0 0 0 GPRESSURE: 77600 0 0 0 0 0 0 0 0 0 PRESSAVG: 77600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77600 0 0 0 0 0 0 0 0 0 ENERGY: 77600 232.5192 719.0160 288.7215 38.4330 -23097.8479 1670.0973 5.2284 0.0000 4300.1810 -15843.6515 309.8882 -15827.5785 -15819.8738 306.2996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77600 WRITING COORDINATES TO DCD FILE AT STEP 77600 WRITING COORDINATES TO RESTART FILE AT STEP 77600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77650 0 0 0 0 0 0 0 0 0 GPRESSURE: 77650 0 0 0 0 0 0 0 0 0 PRESSAVG: 77650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77650 0 0 0 0 0 0 0 0 0 ENERGY: 77650 225.7600 658.1457 312.5646 38.8792 -23045.9042 1683.7557 2.8853 0.0000 4199.3116 -15924.6021 302.6192 -15907.2847 -15903.1103 306.1655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77650 WRITING COORDINATES TO DCD FILE AT STEP 77650 WRITING COORDINATES TO RESTART FILE AT STEP 77650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77700 0 0 0 0 0 0 0 0 0 GPRESSURE: 77700 0 0 0 0 0 0 0 0 0 PRESSAVG: 77700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77700 0 0 0 0 0 0 0 0 0 ENERGY: 77700 255.1144 653.2656 302.9118 40.2586 -23159.9847 1713.1717 1.8054 0.0000 4303.9202 -15889.5370 310.1577 -15872.2654 -15868.5070 307.1367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77700 WRITING COORDINATES TO DCD FILE AT STEP 77700 WRITING COORDINATES TO RESTART FILE AT STEP 77700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77750 0 0 0 0 0 0 0 0 0 GPRESSURE: 77750 0 0 0 0 0 0 0 0 0 PRESSAVG: 77750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77750 0 0 0 0 0 0 0 0 0 ENERGY: 77750 206.0044 714.0337 294.8332 42.2144 -23152.1137 1753.8512 3.0399 0.0000 4208.0747 -15930.0622 303.2507 -15911.5988 -15911.5715 305.3865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77750 WRITING COORDINATES TO DCD FILE AT STEP 77750 WRITING COORDINATES TO RESTART FILE AT STEP 77750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77800 0 0 0 0 0 0 0 0 0 GPRESSURE: 77800 0 0 0 0 0 0 0 0 0 PRESSAVG: 77800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77800 0 0 0 0 0 0 0 0 0 ENERGY: 77800 234.1030 733.5426 291.3520 44.8766 -22990.8139 1626.0814 5.8873 0.0000 4191.4174 -15863.5536 302.0503 -15846.7608 -15840.7456 305.0922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77800 WRITING COORDINATES TO DCD FILE AT STEP 77800 WRITING COORDINATES TO RESTART FILE AT STEP 77800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77850 0 0 0 0 0 0 0 0 0 GPRESSURE: 77850 0 0 0 0 0 0 0 0 0 PRESSAVG: 77850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77850 0 0 0 0 0 0 0 0 0 ENERGY: 77850 236.5030 729.9340 299.4626 33.0308 -23063.3859 1710.5542 7.3319 0.0000 4176.5922 -15869.9771 300.9819 -15849.7039 -15856.1384 306.7988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77850 WRITING COORDINATES TO DCD FILE AT STEP 77850 WRITING COORDINATES TO RESTART FILE AT STEP 77850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77900 0 0 0 0 0 0 0 0 0 GPRESSURE: 77900 0 0 0 0 0 0 0 0 0 PRESSAVG: 77900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77900 0 0 0 0 0 0 0 0 0 ENERGY: 77900 266.3439 743.8846 313.5581 47.9834 -23081.4474 1637.2671 6.5571 0.0000 4229.8159 -15836.0373 304.8174 -15817.3525 -15819.2073 305.5372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77900 WRITING COORDINATES TO DCD FILE AT STEP 77900 WRITING COORDINATES TO RESTART FILE AT STEP 77900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77950 0 0 0 0 0 0 0 0 0 GPRESSURE: 77950 0 0 0 0 0 0 0 0 0 PRESSAVG: 77950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77950 0 0 0 0 0 0 0 0 0 ENERGY: 77950 257.8964 726.4549 313.2066 49.2019 -22945.2890 1535.2726 3.7670 0.0000 4256.0180 -15803.4717 306.7057 -15783.6808 -15788.9303 307.6354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77950 WRITING COORDINATES TO DCD FILE AT STEP 77950 WRITING COORDINATES TO RESTART FILE AT STEP 77950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78000 0 0 0 0 0 0 0 0 0 GPRESSURE: 78000 0 0 0 0 0 0 0 0 0 PRESSAVG: 78000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78000 0 0 0 0 0 0 0 0 0 TIMING: 78000 CPU: 7517.36, 0.0960854/step Wall: 7709.89, 0.0981938/step, 0.600073 hours remaining, 25460 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 78000 244.1210 755.3872 297.9433 43.8703 -23086.1223 1646.2478 0.7705 0.0000 4295.0776 -15802.7046 309.5205 -15782.5296 -15788.0411 309.4441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78050 0 0 0 0 0 0 0 0 0 GPRESSURE: 78050 0 0 0 0 0 0 0 0 0 PRESSAVG: 78050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78050 0 0 0 0 0 0 0 0 0 ENERGY: 78050 266.1295 726.5629 301.4661 34.3346 -23037.6188 1711.7026 2.7278 0.0000 4222.4805 -15772.2149 304.2888 -15753.1076 -15756.5213 307.7185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78050 WRITING COORDINATES TO DCD FILE AT STEP 78050 WRITING COORDINATES TO RESTART FILE AT STEP 78050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78100 0 0 0 0 0 0 0 0 0 GPRESSURE: 78100 0 0 0 0 0 0 0 0 0 PRESSAVG: 78100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78100 0 0 0 0 0 0 0 0 0 ENERGY: 78100 235.0372 730.0679 307.6881 45.1907 -22994.3117 1618.0101 5.3737 0.0000 4250.0444 -15802.8996 306.2752 -15785.5659 -15782.0303 306.4822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78100 WRITING COORDINATES TO DCD FILE AT STEP 78100 WRITING COORDINATES TO RESTART FILE AT STEP 78100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78150 0 0 0 0 0 0 0 0 0 GPRESSURE: 78150 0 0 0 0 0 0 0 0 0 PRESSAVG: 78150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78150 0 0 0 0 0 0 0 0 0 ENERGY: 78150 227.4804 728.6736 322.5523 44.4604 -23011.4973 1628.2547 4.2432 0.0000 4283.1509 -15772.6819 308.6610 -15755.4888 -15751.0299 307.2325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78150 WRITING COORDINATES TO DCD FILE AT STEP 78150 WRITING COORDINATES TO RESTART FILE AT STEP 78150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78200 0 0 0 0 0 0 0 0 0 GPRESSURE: 78200 0 0 0 0 0 0 0 0 0 PRESSAVG: 78200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78200 0 0 0 0 0 0 0 0 0 ENERGY: 78200 247.1651 718.8974 327.8761 43.0272 -23031.1039 1593.9377 5.8261 0.0000 4343.1850 -15751.1893 312.9873 -15734.9985 -15726.9091 309.9542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78200 WRITING COORDINATES TO DCD FILE AT STEP 78200 WRITING COORDINATES TO RESTART FILE AT STEP 78200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78250 0 0 0 0 0 0 0 0 0 GPRESSURE: 78250 0 0 0 0 0 0 0 0 0 PRESSAVG: 78250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78250 0 0 0 0 0 0 0 0 0 ENERGY: 78250 227.4603 761.2991 314.3669 38.9460 -22967.6695 1601.5535 8.8426 0.0000 4300.5708 -15714.6305 309.9163 -15695.5203 -15698.7951 309.5093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78250 WRITING COORDINATES TO DCD FILE AT STEP 78250 WRITING COORDINATES TO RESTART FILE AT STEP 78250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78300 0 0 0 0 0 0 0 0 0 GPRESSURE: 78300 0 0 0 0 0 0 0 0 0 PRESSAVG: 78300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78300 0 0 0 0 0 0 0 0 0 ENERGY: 78300 254.8018 754.1934 315.0980 43.8323 -23055.2647 1665.1428 4.0979 0.0000 4322.1359 -15695.9628 311.4704 -15676.9172 -15678.5127 311.1751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78300 WRITING COORDINATES TO DCD FILE AT STEP 78300 WRITING COORDINATES TO RESTART FILE AT STEP 78300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78350 0 0 0 0 0 0 0 0 0 GPRESSURE: 78350 0 0 0 0 0 0 0 0 0 PRESSAVG: 78350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78350 0 0 0 0 0 0 0 0 0 ENERGY: 78350 222.3162 779.6555 313.5235 39.7593 -23083.1503 1696.8587 3.1287 0.0000 4296.1976 -15731.7107 309.6012 -15710.1860 -15720.5706 311.9445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78350 WRITING COORDINATES TO DCD FILE AT STEP 78350 WRITING COORDINATES TO RESTART FILE AT STEP 78350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78400 0 0 0 0 0 0 0 0 0 GPRESSURE: 78400 0 0 0 0 0 0 0 0 0 PRESSAVG: 78400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78400 0 0 0 0 0 0 0 0 0 ENERGY: 78400 249.6315 735.1451 306.0930 45.9652 -23076.5953 1614.0451 3.9640 0.0000 4344.0253 -15777.7261 313.0478 -15758.3206 -15760.4334 311.2109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78400 WRITING COORDINATES TO DCD FILE AT STEP 78400 WRITING COORDINATES TO RESTART FILE AT STEP 78400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78450 0 0 0 0 0 0 0 0 0 GPRESSURE: 78450 0 0 0 0 0 0 0 0 0 PRESSAVG: 78450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78450 0 0 0 0 0 0 0 0 0 ENERGY: 78450 226.7329 755.5470 310.0129 39.6049 -23051.3206 1650.3639 0.8038 0.0000 4325.6241 -15742.6311 311.7218 -15724.6658 -15722.5577 310.6600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78450 WRITING COORDINATES TO DCD FILE AT STEP 78450 WRITING COORDINATES TO RESTART FILE AT STEP 78450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78500 0 0 0 0 0 0 0 0 0 GPRESSURE: 78500 0 0 0 0 0 0 0 0 0 PRESSAVG: 78500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78500 0 0 0 0 0 0 0 0 0 TIMING: 78500 CPU: 7565.27, 0.0958054/step Wall: 7759.33, 0.0988772/step, 0.590517 hours remaining, 25460 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 78500 248.5560 724.9075 296.2101 40.8617 -22936.6748 1588.2392 3.9214 0.0000 4303.7559 -15730.2232 310.1458 -15712.1455 -15709.4532 312.2420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 WRITING COORDINATES TO DCD FILE AT STEP 78500 WRITING COORDINATES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78550 0 0 0 0 0 0 0 0 0 GPRESSURE: 78550 0 0 0 0 0 0 0 0 0 PRESSAVG: 78550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78550 0 0 0 0 0 0 0 0 0 ENERGY: 78550 256.9399 719.0824 298.4372 40.4845 -22952.2703 1652.5163 4.6380 0.0000 4271.5685 -15708.6035 307.8263 -15689.3573 -15690.3709 311.9061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78550 WRITING COORDINATES TO DCD FILE AT STEP 78550 WRITING COORDINATES TO RESTART FILE AT STEP 78550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78600 0 0 0 0 0 0 0 0 0 GPRESSURE: 78600 0 0 0 0 0 0 0 0 0 PRESSAVG: 78600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78600 0 0 0 0 0 0 0 0 0 ENERGY: 78600 256.2622 741.8643 302.9171 43.6062 -22977.6746 1607.2862 4.6119 0.0000 4341.5772 -15679.5494 312.8714 -15661.8270 -15658.9774 310.8614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78600 WRITING COORDINATES TO DCD FILE AT STEP 78600 WRITING COORDINATES TO RESTART FILE AT STEP 78600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78650 0 0 0 0 0 0 0 0 0 GPRESSURE: 78650 0 0 0 0 0 0 0 0 0 PRESSAVG: 78650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78650 0 0 0 0 0 0 0 0 0 ENERGY: 78650 255.5180 727.4340 285.5988 43.8862 -22996.6912 1608.7165 3.4193 0.0000 4365.6108 -15706.5076 314.6034 -15689.8631 -15682.4274 312.8565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78650 WRITING COORDINATES TO DCD FILE AT STEP 78650 WRITING COORDINATES TO RESTART FILE AT STEP 78650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78700 0 0 0 0 0 0 0 0 0 GPRESSURE: 78700 0 0 0 0 0 0 0 0 0 PRESSAVG: 78700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78700 0 0 0 0 0 0 0 0 0 ENERGY: 78700 223.2866 764.0751 300.8657 36.7479 -23044.6105 1604.8501 3.8972 0.0000 4301.1840 -15809.7039 309.9605 -15789.8622 -15793.5291 310.8366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78700 WRITING COORDINATES TO DCD FILE AT STEP 78700 WRITING COORDINATES TO RESTART FILE AT STEP 78700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78750 0 0 0 0 0 0 0 0 0 GPRESSURE: 78750 0 0 0 0 0 0 0 0 0 PRESSAVG: 78750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78750 0 0 0 0 0 0 0 0 0 ENERGY: 78750 259.0776 708.5045 296.8474 45.1621 -22959.1698 1592.5546 3.8715 0.0000 4242.1712 -15810.9808 305.7078 -15791.3197 -15797.4876 306.5295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78750 WRITING COORDINATES TO DCD FILE AT STEP 78750 WRITING COORDINATES TO RESTART FILE AT STEP 78750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78800 0 0 0 0 0 0 0 0 0 GPRESSURE: 78800 0 0 0 0 0 0 0 0 0 PRESSAVG: 78800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78800 0 0 0 0 0 0 0 0 0 ENERGY: 78800 236.6967 724.3753 303.6631 44.5760 -23007.3425 1594.8094 2.1312 0.0000 4268.6931 -15832.3976 307.6191 -15814.9394 -15812.3076 308.1044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78800 WRITING COORDINATES TO DCD FILE AT STEP 78800 WRITING COORDINATES TO RESTART FILE AT STEP 78800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78850 0 0 0 0 0 0 0 0 0 GPRESSURE: 78850 0 0 0 0 0 0 0 0 0 PRESSAVG: 78850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78850 0 0 0 0 0 0 0 0 0 ENERGY: 78850 250.0757 718.0120 298.5951 45.5314 -23085.5803 1723.0197 3.3098 0.0000 4248.4385 -15798.5980 306.1595 -15780.8619 -15780.2299 307.9043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78850 WRITING COORDINATES TO DCD FILE AT STEP 78850 WRITING COORDINATES TO RESTART FILE AT STEP 78850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78900 0 0 0 0 0 0 0 0 0 GPRESSURE: 78900 0 0 0 0 0 0 0 0 0 PRESSAVG: 78900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78900 0 0 0 0 0 0 0 0 0 ENERGY: 78900 243.2250 695.7734 305.5166 44.6230 -22964.2722 1594.5986 5.3054 0.0000 4307.8703 -15767.3599 310.4424 -15750.4534 -15747.1801 308.2673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78900 WRITING COORDINATES TO DCD FILE AT STEP 78900 WRITING COORDINATES TO RESTART FILE AT STEP 78900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78950 0 0 0 0 0 0 0 0 0 GPRESSURE: 78950 0 0 0 0 0 0 0 0 0 PRESSAVG: 78950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78950 0 0 0 0 0 0 0 0 0 ENERGY: 78950 248.3434 687.9279 306.0851 40.7331 -23021.1891 1674.0768 3.2688 0.0000 4242.3911 -15818.3629 305.7237 -15799.2767 -15801.3529 309.0734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78950 WRITING COORDINATES TO DCD FILE AT STEP 78950 WRITING COORDINATES TO RESTART FILE AT STEP 78950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79000 0 0 0 0 0 0 0 0 0 GPRESSURE: 79000 0 0 0 0 0 0 0 0 0 PRESSAVG: 79000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79000 0 0 0 0 0 0 0 0 0 TIMING: 79000 CPU: 7613.17, 0.0957994/step Wall: 7808.21, 0.0977615/step, 0.570276 hours remaining, 25460 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 79000 230.6313 713.8821 309.9348 42.8325 -23058.2643 1633.2063 2.1184 0.0000 4304.6080 -15821.0509 310.2073 -15803.4525 -15801.8451 308.9160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE AT STEP 79000 WRITING COORDINATES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79050 0 0 0 0 0 0 0 0 0 GPRESSURE: 79050 0 0 0 0 0 0 0 0 0 PRESSAVG: 79050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79050 0 0 0 0 0 0 0 0 0 ENERGY: 79050 211.6071 683.6833 310.2132 41.5461 -23023.9673 1630.0223 3.9683 0.0000 4297.1328 -15845.7942 309.6686 -15825.2819 -15834.3182 309.2156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79050 WRITING COORDINATES TO DCD FILE AT STEP 79050 WRITING COORDINATES TO RESTART FILE AT STEP 79050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79100 0 0 0 0 0 0 0 0 0 GPRESSURE: 79100 0 0 0 0 0 0 0 0 0 PRESSAVG: 79100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79100 0 0 0 0 0 0 0 0 0 ENERGY: 79100 240.8995 708.8113 309.9375 42.7913 -22917.3988 1584.6323 4.4475 0.0000 4233.9027 -15791.9767 305.1119 -15774.2921 -15774.7651 308.7550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79100 WRITING COORDINATES TO DCD FILE AT STEP 79100 WRITING COORDINATES TO RESTART FILE AT STEP 79100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79150 0 0 0 0 0 0 0 0 0 GPRESSURE: 79150 0 0 0 0 0 0 0 0 0 PRESSAVG: 79150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79150 0 0 0 0 0 0 0 0 0 ENERGY: 79150 240.1751 743.4282 303.7201 53.9472 -23173.0968 1761.2908 3.6927 0.0000 4267.5713 -15799.2715 307.5382 -15781.0298 -15781.3378 306.1111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79150 WRITING COORDINATES TO DCD FILE AT STEP 79150 WRITING COORDINATES TO RESTART FILE AT STEP 79150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79200 0 0 0 0 0 0 0 0 0 GPRESSURE: 79200 0 0 0 0 0 0 0 0 0 PRESSAVG: 79200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79200 0 0 0 0 0 0 0 0 0 ENERGY: 79200 258.9556 678.7624 318.1814 40.4327 -23116.9034 1738.8479 4.5069 0.0000 4262.2994 -15814.9171 307.1583 -15798.0730 -15793.3216 309.3824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79200 WRITING COORDINATES TO DCD FILE AT STEP 79200 WRITING COORDINATES TO RESTART FILE AT STEP 79200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79250 0 0 0 0 0 0 0 0 0 GPRESSURE: 79250 0 0 0 0 0 0 0 0 0 PRESSAVG: 79250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79250 0 0 0 0 0 0 0 0 0 ENERGY: 79250 216.5388 682.5278 315.3796 47.2367 -23091.9262 1698.0192 6.3878 0.0000 4331.7283 -15794.1080 312.1617 -15775.8114 -15778.2544 307.6712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79250 WRITING COORDINATES TO DCD FILE AT STEP 79250 WRITING COORDINATES TO RESTART FILE AT STEP 79250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79300 0 0 0 0 0 0 0 0 0 GPRESSURE: 79300 0 0 0 0 0 0 0 0 0 PRESSAVG: 79300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79300 0 0 0 0 0 0 0 0 0 ENERGY: 79300 243.6534 728.3620 314.7094 45.2477 -23138.8295 1712.6653 2.5292 0.0000 4257.4117 -15834.2509 306.8061 -15818.3112 -15810.2033 308.7595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79300 WRITING COORDINATES TO DCD FILE AT STEP 79300 WRITING COORDINATES TO RESTART FILE AT STEP 79300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79350 0 0 0 0 0 0 0 0 0 GPRESSURE: 79350 0 0 0 0 0 0 0 0 0 PRESSAVG: 79350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79350 0 0 0 0 0 0 0 0 0 ENERGY: 79350 249.7552 708.7961 305.2931 33.5952 -23050.9189 1586.2267 7.3621 0.0000 4320.6545 -15839.2360 311.3636 -15820.9950 -15820.3493 307.3934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79350 WRITING COORDINATES TO DCD FILE AT STEP 79350 WRITING COORDINATES TO RESTART FILE AT STEP 79350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79400 0 0 0 0 0 0 0 0 0 GPRESSURE: 79400 0 0 0 0 0 0 0 0 0 PRESSAVG: 79400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79400 0 0 0 0 0 0 0 0 0 ENERGY: 79400 275.8143 717.8691 317.4369 49.1720 -23114.6973 1720.3354 3.9628 0.0000 4197.7294 -15832.3773 302.5052 -15812.8289 -15816.8840 308.1419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79400 WRITING COORDINATES TO DCD FILE AT STEP 79400 WRITING COORDINATES TO RESTART FILE AT STEP 79400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79450 0 0 0 0 0 0 0 0 0 GPRESSURE: 79450 0 0 0 0 0 0 0 0 0 PRESSAVG: 79450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79450 0 0 0 0 0 0 0 0 0 ENERGY: 79450 256.9419 709.6247 310.9365 42.9017 -23104.8802 1652.9947 1.6093 0.0000 4295.9081 -15833.9633 309.5803 -15816.9206 -15811.8295 307.7492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79450 WRITING COORDINATES TO DCD FILE AT STEP 79450 WRITING COORDINATES TO RESTART FILE AT STEP 79450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79500 0 0 0 0 0 0 0 0 0 GPRESSURE: 79500 0 0 0 0 0 0 0 0 0 PRESSAVG: 79500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79500 0 0 0 0 0 0 0 0 0 TIMING: 79500 CPU: 7661.15, 0.0959574/step Wall: 7857.33, 0.0982262/step, 0.559344 hours remaining, 25460 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 79500 249.2776 686.0460 297.7945 45.1827 -23081.6678 1684.0941 3.4219 0.0000 4248.2297 -15867.6212 306.1444 -15849.7677 -15847.9826 308.9579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79500 WRITING COORDINATES TO DCD FILE AT STEP 79500 WRITING COORDINATES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79550 0 0 0 0 0 0 0 0 0 GPRESSURE: 79550 0 0 0 0 0 0 0 0 0 PRESSAVG: 79550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79550 0 0 0 0 0 0 0 0 0 ENERGY: 79550 249.8234 722.5634 317.3825 40.7898 -22921.3674 1571.3331 2.4545 0.0000 4176.5087 -15840.5121 300.9759 -15821.1271 -15826.2828 303.9481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79550 WRITING COORDINATES TO DCD FILE AT STEP 79550 WRITING COORDINATES TO RESTART FILE AT STEP 79550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79600 0 0 0 0 0 0 0 0 0 GPRESSURE: 79600 0 0 0 0 0 0 0 0 0 PRESSAVG: 79600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79600 0 0 0 0 0 0 0 0 0 ENERGY: 79600 234.3468 720.2738 316.9258 34.2834 -23129.6896 1703.4734 5.8154 0.0000 4284.7979 -15829.7731 308.7797 -15810.9191 -15815.5272 305.0532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79600 WRITING COORDINATES TO DCD FILE AT STEP 79600 WRITING COORDINATES TO RESTART FILE AT STEP 79600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79650 0 0 0 0 0 0 0 0 0 GPRESSURE: 79650 0 0 0 0 0 0 0 0 0 PRESSAVG: 79650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79650 0 0 0 0 0 0 0 0 0 ENERGY: 79650 230.5651 728.8428 310.5179 38.5431 -23033.6363 1660.0662 1.0150 0.0000 4297.3860 -15766.7003 309.6868 -15750.6361 -15741.9747 309.1181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79650 WRITING COORDINATES TO DCD FILE AT STEP 79650 WRITING COORDINATES TO RESTART FILE AT STEP 79650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79700 0 0 0 0 0 0 0 0 0 GPRESSURE: 79700 0 0 0 0 0 0 0 0 0 PRESSAVG: 79700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79700 0 0 0 0 0 0 0 0 0 ENERGY: 79700 244.5082 732.2971 284.3092 42.5111 -23037.9653 1637.8909 4.4681 0.0000 4345.0087 -15746.9720 313.1187 -15729.9355 -15725.5514 310.2450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79700 WRITING COORDINATES TO DCD FILE AT STEP 79700 WRITING COORDINATES TO RESTART FILE AT STEP 79700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79750 0 0 0 0 0 0 0 0 0 GPRESSURE: 79750 0 0 0 0 0 0 0 0 0 PRESSAVG: 79750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79750 0 0 0 0 0 0 0 0 0 ENERGY: 79750 227.5069 712.5620 303.5162 53.1468 -22990.9513 1634.5322 4.5720 0.0000 4323.0823 -15732.0329 311.5386 -15715.0267 -15710.6575 309.0801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79750 WRITING COORDINATES TO DCD FILE AT STEP 79750 WRITING COORDINATES TO RESTART FILE AT STEP 79750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79800 0 0 0 0 0 0 0 0 0 GPRESSURE: 79800 0 0 0 0 0 0 0 0 0 PRESSAVG: 79800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79800 0 0 0 0 0 0 0 0 0 ENERGY: 79800 241.3488 715.4095 299.6676 43.2670 -23118.4209 1761.7019 1.0656 0.0000 4264.1877 -15791.7728 307.2944 -15774.0951 -15771.2187 308.4285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79800 WRITING COORDINATES TO DCD FILE AT STEP 79800 WRITING COORDINATES TO RESTART FILE AT STEP 79800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79850 0 0 0 0 0 0 0 0 0 GPRESSURE: 79850 0 0 0 0 0 0 0 0 0 PRESSAVG: 79850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79850 0 0 0 0 0 0 0 0 0 ENERGY: 79850 264.6802 704.3217 297.4839 35.1557 -22989.4862 1643.2863 2.4721 0.0000 4236.8013 -15805.2849 305.3208 -15785.8060 -15789.5577 308.9374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79850 WRITING COORDINATES TO DCD FILE AT STEP 79850 WRITING COORDINATES TO RESTART FILE AT STEP 79850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79900 0 0 0 0 0 0 0 0 0 GPRESSURE: 79900 0 0 0 0 0 0 0 0 0 PRESSAVG: 79900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79900 0 0 0 0 0 0 0 0 0 ENERGY: 79900 234.4795 715.6319 307.3008 39.0181 -23011.6181 1658.7064 7.4232 0.0000 4264.6525 -15784.4057 307.3279 -15765.6193 -15768.8347 308.9676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79900 WRITING COORDINATES TO DCD FILE AT STEP 79900 WRITING COORDINATES TO RESTART FILE AT STEP 79900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79950 0 0 0 0 0 0 0 0 0 GPRESSURE: 79950 0 0 0 0 0 0 0 0 0 PRESSAVG: 79950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79950 0 0 0 0 0 0 0 0 0 ENERGY: 79950 233.3260 686.3015 312.6222 35.5569 -23110.8992 1769.8136 3.9892 0.0000 4282.9708 -15786.3190 308.6480 -15767.3714 -15769.6496 307.2211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79950 WRITING COORDINATES TO DCD FILE AT STEP 79950 WRITING COORDINATES TO RESTART FILE AT STEP 79950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80000 0 0 0 0 0 0 0 0 0 GPRESSURE: 80000 0 0 0 0 0 0 0 0 0 PRESSAVG: 80000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80000 0 0 0 0 0 0 0 0 0 TIMING: 80000 CPU: 7709.04, 0.0957814/step Wall: 7906.39, 0.0981304/step, 0.545169 hours remaining, 25460 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 80000 228.1790 752.2323 310.2493 46.4725 -22954.7117 1570.3759 3.7875 0.0000 4215.6245 -15827.7907 303.7948 -15810.2896 -15808.0354 305.8727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING COORDINATES TO DCD FILE AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80050 0 0 0 0 0 0 0 0 0 GPRESSURE: 80050 0 0 0 0 0 0 0 0 0 PRESSAVG: 80050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80050 0 0 0 0 0 0 0 0 0 ENERGY: 80050 256.2796 699.8027 297.1591 46.9283 -22955.1641 1618.3680 5.6040 0.0000 4200.3634 -15830.6590 302.6950 -15811.5420 -15815.9436 306.1781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80050 WRITING COORDINATES TO DCD FILE AT STEP 80050 WRITING COORDINATES TO RESTART FILE AT STEP 80050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80100 0 0 0 0 0 0 0 0 0 GPRESSURE: 80100 0 0 0 0 0 0 0 0 0 PRESSAVG: 80100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80100 0 0 0 0 0 0 0 0 0 ENERGY: 80100 241.1212 738.5393 315.8333 46.5047 -22935.2331 1616.2839 5.6553 0.0000 4221.2519 -15750.0436 304.2003 -15732.5725 -15730.6906 306.4723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80100 WRITING COORDINATES TO DCD FILE AT STEP 80100 WRITING COORDINATES TO RESTART FILE AT STEP 80100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80150 0 0 0 0 0 0 0 0 0 GPRESSURE: 80150 0 0 0 0 0 0 0 0 0 PRESSAVG: 80150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80150 0 0 0 0 0 0 0 0 0 ENERGY: 80150 247.7303 743.8995 318.0408 41.7581 -22933.5122 1580.0201 5.6122 0.0000 4235.2681 -15761.1830 305.2104 -15741.3016 -15746.9981 308.5806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80150 WRITING COORDINATES TO DCD FILE AT STEP 80150 WRITING COORDINATES TO RESTART FILE AT STEP 80150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80200 0 0 0 0 0 0 0 0 0 GPRESSURE: 80200 0 0 0 0 0 0 0 0 0 PRESSAVG: 80200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80200 0 0 0 0 0 0 0 0 0 ENERGY: 80200 235.3813 697.6682 309.1026 42.4597 -23104.5209 1706.8355 3.0581 0.0000 4236.5696 -15873.4459 305.3041 -15854.7418 -15856.6239 305.5920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80200 WRITING COORDINATES TO DCD FILE AT STEP 80200 WRITING COORDINATES TO RESTART FILE AT STEP 80200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80250 0 0 0 0 0 0 0 0 0 GPRESSURE: 80250 0 0 0 0 0 0 0 0 0 PRESSAVG: 80250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80250 0 0 0 0 0 0 0 0 0 ENERGY: 80250 211.1410 700.1505 298.2445 40.8546 -23105.2249 1661.2505 6.2896 0.0000 4239.9855 -15947.3087 305.5503 -15928.7907 -15930.6208 306.8242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80250 WRITING COORDINATES TO DCD FILE AT STEP 80250 WRITING COORDINATES TO RESTART FILE AT STEP 80250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80300 0 0 0 0 0 0 0 0 0 GPRESSURE: 80300 0 0 0 0 0 0 0 0 0 PRESSAVG: 80300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80300 0 0 0 0 0 0 0 0 0 ENERGY: 80300 239.1051 723.3354 309.5174 39.3835 -23183.9864 1699.6323 6.4147 0.0000 4310.3827 -15856.2154 310.6234 -15839.3844 -15836.6225 305.0993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80300 WRITING COORDINATES TO DCD FILE AT STEP 80300 WRITING COORDINATES TO RESTART FILE AT STEP 80300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80350 0 0 0 0 0 0 0 0 0 GPRESSURE: 80350 0 0 0 0 0 0 0 0 0 PRESSAVG: 80350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80350 0 0 0 0 0 0 0 0 0 ENERGY: 80350 238.6300 712.9481 291.0388 36.8051 -22976.4131 1598.6380 4.9050 0.0000 4199.7519 -15893.6963 302.6509 -15874.0743 -15879.4751 307.2875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80350 WRITING COORDINATES TO DCD FILE AT STEP 80350 WRITING COORDINATES TO RESTART FILE AT STEP 80350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80400 0 0 0 0 0 0 0 0 0 GPRESSURE: 80400 0 0 0 0 0 0 0 0 0 PRESSAVG: 80400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80400 0 0 0 0 0 0 0 0 0 ENERGY: 80400 226.2696 702.1272 305.4470 46.3740 -23099.1447 1694.2334 1.7195 0.0000 4229.3445 -15893.6295 304.7835 -15874.7953 -15878.6270 305.8470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80400 WRITING COORDINATES TO DCD FILE AT STEP 80400 WRITING COORDINATES TO RESTART FILE AT STEP 80400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80450 0 0 0 0 0 0 0 0 0 GPRESSURE: 80450 0 0 0 0 0 0 0 0 0 PRESSAVG: 80450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80450 0 0 0 0 0 0 0 0 0 ENERGY: 80450 229.6915 708.4497 306.6599 36.1005 -23036.1264 1616.3948 3.2651 0.0000 4279.3336 -15856.2313 308.3859 -15841.1833 -15831.4291 305.4165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80450 WRITING COORDINATES TO DCD FILE AT STEP 80450 WRITING COORDINATES TO RESTART FILE AT STEP 80450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80500 0 0 0 0 0 0 0 0 0 GPRESSURE: 80500 0 0 0 0 0 0 0 0 0 PRESSAVG: 80500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80500 0 0 0 0 0 0 0 0 0 TIMING: 80500 CPU: 7757.11, 0.0961434/step Wall: 7955.88, 0.0989878/step, 0.536184 hours remaining, 25460 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 80500 229.0899 752.1783 294.8821 49.9328 -22973.8019 1564.6832 2.8251 0.0000 4219.9919 -15860.2186 304.1095 -15842.5395 -15842.0645 303.7024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80500 WRITING COORDINATES TO DCD FILE AT STEP 80500 WRITING COORDINATES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80550 0 0 0 0 0 0 0 0 0 GPRESSURE: 80550 0 0 0 0 0 0 0 0 0 PRESSAVG: 80550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80550 0 0 0 0 0 0 0 0 0 ENERGY: 80550 237.1183 700.9397 309.3134 53.6120 -23080.5843 1681.9877 4.1536 0.0000 4254.6563 -15838.8034 306.6075 -15822.3536 -15817.0292 307.4428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80550 WRITING COORDINATES TO DCD FILE AT STEP 80550 WRITING COORDINATES TO RESTART FILE AT STEP 80550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80600 0 0 0 0 0 0 0 0 0 GPRESSURE: 80600 0 0 0 0 0 0 0 0 0 PRESSAVG: 80600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80600 0 0 0 0 0 0 0 0 0 ENERGY: 80600 221.7371 705.2702 300.1672 46.4569 -23018.7477 1703.7700 3.6869 0.0000 4272.7348 -15764.9245 307.9103 -15748.1691 -15744.7244 308.4888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80600 WRITING COORDINATES TO DCD FILE AT STEP 80600 WRITING COORDINATES TO RESTART FILE AT STEP 80600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80650 0 0 0 0 0 0 0 0 0 GPRESSURE: 80650 0 0 0 0 0 0 0 0 0 PRESSAVG: 80650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80650 0 0 0 0 0 0 0 0 0 ENERGY: 80650 238.1431 740.3239 310.6811 42.6502 -23116.1885 1730.6905 2.7907 0.0000 4323.0430 -15727.8660 311.5358 -15709.1454 -15711.8259 310.2442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80650 WRITING COORDINATES TO DCD FILE AT STEP 80650 WRITING COORDINATES TO RESTART FILE AT STEP 80650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80700 0 0 0 0 0 0 0 0 0 GPRESSURE: 80700 0 0 0 0 0 0 0 0 0 PRESSAVG: 80700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80700 0 0 0 0 0 0 0 0 0 ENERGY: 80700 219.4090 707.6229 286.2478 49.2188 -23052.4388 1688.2056 5.3480 0.0000 4291.7563 -15804.6303 309.2811 -15786.6216 -15785.1037 308.9884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80700 WRITING COORDINATES TO DCD FILE AT STEP 80700 WRITING COORDINATES TO RESTART FILE AT STEP 80700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80750 0 0 0 0 0 0 0 0 0 GPRESSURE: 80750 0 0 0 0 0 0 0 0 0 PRESSAVG: 80750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80750 0 0 0 0 0 0 0 0 0 ENERGY: 80750 236.1996 696.0842 302.1719 40.1012 -23043.0190 1651.8313 5.6063 0.0000 4259.0510 -15851.9736 306.9242 -15836.1539 -15826.9216 306.7588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80750 WRITING COORDINATES TO DCD FILE AT STEP 80750 WRITING COORDINATES TO RESTART FILE AT STEP 80750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80800 0 0 0 0 0 0 0 0 0 GPRESSURE: 80800 0 0 0 0 0 0 0 0 0 PRESSAVG: 80800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80800 0 0 0 0 0 0 0 0 0 ENERGY: 80800 236.0348 723.3054 305.6343 40.9105 -23047.2273 1628.9911 3.2753 0.0000 4318.1343 -15790.9415 311.1820 -15772.7843 -15774.4396 305.6043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80800 WRITING COORDINATES TO DCD FILE AT STEP 80800 WRITING COORDINATES TO RESTART FILE AT STEP 80800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80850 0 0 0 0 0 0 0 0 0 GPRESSURE: 80850 0 0 0 0 0 0 0 0 0 PRESSAVG: 80850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80850 0 0 0 0 0 0 0 0 0 ENERGY: 80850 248.7013 731.6627 320.3008 41.8411 -23087.2488 1749.2466 3.5931 0.0000 4226.4749 -15765.4282 304.5767 -15747.4109 -15746.1997 309.3820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80850 WRITING COORDINATES TO DCD FILE AT STEP 80850 WRITING COORDINATES TO RESTART FILE AT STEP 80850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80900 0 0 0 0 0 0 0 0 0 GPRESSURE: 80900 0 0 0 0 0 0 0 0 0 PRESSAVG: 80900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80900 0 0 0 0 0 0 0 0 0 ENERGY: 80900 257.2386 706.7484 300.7432 46.3225 -23204.3963 1746.1711 1.4010 0.0000 4298.4253 -15847.3462 309.7617 -15829.6794 -15825.2206 309.5979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80900 WRITING COORDINATES TO DCD FILE AT STEP 80900 WRITING COORDINATES TO RESTART FILE AT STEP 80900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80950 0 0 0 0 0 0 0 0 0 GPRESSURE: 80950 0 0 0 0 0 0 0 0 0 PRESSAVG: 80950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80950 0 0 0 0 0 0 0 0 0 ENERGY: 80950 240.9936 716.9183 309.6328 46.5312 -23052.8649 1607.4850 5.4207 0.0000 4268.5872 -15857.2960 307.6115 -15838.6512 -15838.5627 308.7929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80950 WRITING COORDINATES TO DCD FILE AT STEP 80950 WRITING COORDINATES TO RESTART FILE AT STEP 80950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81000 0 0 0 0 0 0 0 0 0 GPRESSURE: 81000 0 0 0 0 0 0 0 0 0 PRESSAVG: 81000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81000 0 0 0 0 0 0 0 0 0 TIMING: 81000 CPU: 7805.22, 0.0962334/step Wall: 8005.2, 0.0986324/step, 0.52056 hours remaining, 25460 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 81000 234.7591 741.2248 307.0861 39.6135 -23034.4713 1612.5606 3.0684 0.0000 4266.0950 -15830.0638 307.4319 -15811.2247 -15814.6223 307.5791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE AT STEP 81000 WRITING COORDINATES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81050 0 0 0 0 0 0 0 0 0 GPRESSURE: 81050 0 0 0 0 0 0 0 0 0 PRESSAVG: 81050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81050 0 0 0 0 0 0 0 0 0 ENERGY: 81050 255.8351 719.9703 321.1074 49.4391 -23039.3316 1541.3426 3.7881 0.0000 4294.0333 -15853.8159 309.4452 -15834.2860 -15838.9857 306.7038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81050 WRITING COORDINATES TO DCD FILE AT STEP 81050 WRITING COORDINATES TO RESTART FILE AT STEP 81050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81100 0 0 0 0 0 0 0 0 0 GPRESSURE: 81100 0 0 0 0 0 0 0 0 0 PRESSAVG: 81100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81100 0 0 0 0 0 0 0 0 0 ENERGY: 81100 229.2297 725.7067 307.5218 44.0856 -22923.2902 1524.2747 4.9142 0.0000 4286.8652 -15800.6923 308.9286 -15782.4139 -15782.5993 307.7300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81100 WRITING COORDINATES TO DCD FILE AT STEP 81100 WRITING COORDINATES TO RESTART FILE AT STEP 81100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81150 0 0 0 0 0 0 0 0 0 GPRESSURE: 81150 0 0 0 0 0 0 0 0 0 PRESSAVG: 81150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81150 0 0 0 0 0 0 0 0 0 ENERGY: 81150 234.6600 734.7242 301.6838 35.8738 -23234.1160 1755.0909 2.9966 0.0000 4359.4281 -15809.6586 314.1578 -15789.4534 -15795.5757 308.9096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81150 WRITING COORDINATES TO DCD FILE AT STEP 81150 WRITING COORDINATES TO RESTART FILE AT STEP 81150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81200 0 0 0 0 0 0 0 0 0 GPRESSURE: 81200 0 0 0 0 0 0 0 0 0 PRESSAVG: 81200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81200 0 0 0 0 0 0 0 0 0 ENERGY: 81200 237.4190 729.6772 295.4209 37.5976 -23095.9788 1663.6575 2.8367 0.0000 4305.1870 -15824.1829 310.2490 -15805.7111 -15806.2341 309.7365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81200 WRITING COORDINATES TO DCD FILE AT STEP 81200 WRITING COORDINATES TO RESTART FILE AT STEP 81200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81250 0 0 0 0 0 0 0 0 0 GPRESSURE: 81250 0 0 0 0 0 0 0 0 0 PRESSAVG: 81250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81250 0 0 0 0 0 0 0 0 0 ENERGY: 81250 231.2057 679.8516 299.4196 40.1958 -22795.1260 1533.4742 5.9007 0.0000 4282.1451 -15722.9333 308.5885 -15706.4119 -15701.7447 309.4715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81250 WRITING COORDINATES TO DCD FILE AT STEP 81250 WRITING COORDINATES TO RESTART FILE AT STEP 81250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81300 0 0 0 0 0 0 0 0 0 GPRESSURE: 81300 0 0 0 0 0 0 0 0 0 PRESSAVG: 81300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81300 0 0 0 0 0 0 0 0 0 ENERGY: 81300 250.3232 716.6774 312.7244 43.8971 -22936.7814 1593.1244 3.4234 0.0000 4273.0873 -15743.5242 307.9358 -15721.8830 -15733.8676 310.0845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81300 WRITING COORDINATES TO DCD FILE AT STEP 81300 WRITING COORDINATES TO RESTART FILE AT STEP 81300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81350 0 0 0 0 0 0 0 0 0 GPRESSURE: 81350 0 0 0 0 0 0 0 0 0 PRESSAVG: 81350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81350 0 0 0 0 0 0 0 0 0 ENERGY: 81350 243.9346 690.5109 295.2101 43.8708 -22937.9909 1592.1177 6.2745 0.0000 4297.6889 -15768.3833 309.7086 -15751.5077 -15745.1917 310.2969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81350 WRITING COORDINATES TO DCD FILE AT STEP 81350 WRITING COORDINATES TO RESTART FILE AT STEP 81350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81400 0 0 0 0 0 0 0 0 0 GPRESSURE: 81400 0 0 0 0 0 0 0 0 0 PRESSAVG: 81400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81400 0 0 0 0 0 0 0 0 0 ENERGY: 81400 213.2635 705.1890 303.4905 41.4468 -23113.2927 1675.6603 5.1865 0.0000 4372.1953 -15796.8607 315.0779 -15779.1835 -15778.3465 310.4539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81400 WRITING COORDINATES TO DCD FILE AT STEP 81400 WRITING COORDINATES TO RESTART FILE AT STEP 81400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81450 0 0 0 0 0 0 0 0 0 GPRESSURE: 81450 0 0 0 0 0 0 0 0 0 PRESSAVG: 81450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81450 0 0 0 0 0 0 0 0 0 ENERGY: 81450 225.1136 709.5992 306.0880 34.8156 -22971.9408 1667.4530 2.9763 0.0000 4225.7411 -15800.1541 304.5238 -15782.4329 -15779.3321 310.7036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81450 WRITING COORDINATES TO DCD FILE AT STEP 81450 WRITING COORDINATES TO RESTART FILE AT STEP 81450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81500 0 0 0 0 0 0 0 0 0 GPRESSURE: 81500 0 0 0 0 0 0 0 0 0 PRESSAVG: 81500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81500 0 0 0 0 0 0 0 0 0 TIMING: 81500 CPU: 7853.33, 0.0962154/step Wall: 8054.57, 0.0987387/step, 0.507407 hours remaining, 25500 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 81500 238.2853 694.5530 297.0350 39.9031 -23010.9918 1603.0571 2.3366 0.0000 4334.2059 -15801.6157 312.3402 -15782.7116 -15785.7566 310.3451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 WRITING COORDINATES TO DCD FILE AT STEP 81500 WRITING COORDINATES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81550 0 0 0 0 0 0 0 0 0 GPRESSURE: 81550 0 0 0 0 0 0 0 0 0 PRESSAVG: 81550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81550 0 0 0 0 0 0 0 0 0 ENERGY: 81550 228.5158 720.0598 305.8643 41.6667 -22976.3859 1604.5162 5.1230 0.0000 4290.1922 -15780.4479 309.1684 -15762.3075 -15763.3714 308.3955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81550 WRITING COORDINATES TO DCD FILE AT STEP 81550 WRITING COORDINATES TO RESTART FILE AT STEP 81550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81600 0 0 0 0 0 0 0 0 0 GPRESSURE: 81600 0 0 0 0 0 0 0 0 0 PRESSAVG: 81600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81600 0 0 0 0 0 0 0 0 0 ENERGY: 81600 253.0742 726.8896 280.9516 35.3388 -22940.4913 1581.1385 5.9540 0.0000 4310.5409 -15746.6037 310.6348 -15727.3490 -15731.0351 310.5714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81600 WRITING COORDINATES TO DCD FILE AT STEP 81600 WRITING COORDINATES TO RESTART FILE AT STEP 81600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81650 0 0 0 0 0 0 0 0 0 GPRESSURE: 81650 0 0 0 0 0 0 0 0 0 PRESSAVG: 81650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81650 0 0 0 0 0 0 0 0 0 ENERGY: 81650 243.3494 718.6583 299.0648 41.8091 -22958.4614 1608.1404 4.2907 0.0000 4249.9167 -15793.2321 306.2660 -15775.6010 -15773.3627 307.0274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81650 WRITING COORDINATES TO DCD FILE AT STEP 81650 WRITING COORDINATES TO RESTART FILE AT STEP 81650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81700 0 0 0 0 0 0 0 0 0 GPRESSURE: 81700 0 0 0 0 0 0 0 0 0 PRESSAVG: 81700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81700 0 0 0 0 0 0 0 0 0 ENERGY: 81700 243.4644 713.4969 310.0820 45.3109 -22910.4035 1509.3666 2.3377 0.0000 4313.0362 -15773.3087 310.8146 -15756.3330 -15752.3253 306.7287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81700 WRITING COORDINATES TO DCD FILE AT STEP 81700 WRITING COORDINATES TO RESTART FILE AT STEP 81700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81750 0 0 0 0 0 0 0 0 0 GPRESSURE: 81750 0 0 0 0 0 0 0 0 0 PRESSAVG: 81750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81750 0 0 0 0 0 0 0 0 0 ENERGY: 81750 237.7823 686.2766 305.6318 41.6613 -22868.3535 1611.1975 5.1872 0.0000 4207.3386 -15773.2782 303.1976 -15755.2723 -15754.7551 307.3376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81750 WRITING COORDINATES TO DCD FILE AT STEP 81750 WRITING COORDINATES TO RESTART FILE AT STEP 81750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81800 0 0 0 0 0 0 0 0 0 GPRESSURE: 81800 0 0 0 0 0 0 0 0 0 PRESSAVG: 81800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81800 0 0 0 0 0 0 0 0 0 ENERGY: 81800 234.8813 700.9725 291.0979 47.4491 -22750.8025 1483.3210 4.4417 0.0000 4294.5994 -15694.0396 309.4860 -15674.3963 -15681.0545 305.9846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81800 WRITING COORDINATES TO DCD FILE AT STEP 81800 WRITING COORDINATES TO RESTART FILE AT STEP 81800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81850 0 0 0 0 0 0 0 0 0 GPRESSURE: 81850 0 0 0 0 0 0 0 0 0 PRESSAVG: 81850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81850 0 0 0 0 0 0 0 0 0 ENERGY: 81850 233.9268 752.5803 297.0149 41.1801 -23074.5763 1702.8707 2.7577 0.0000 4350.2136 -15694.0322 313.4938 -15673.5821 -15682.3322 311.2177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81850 WRITING COORDINATES TO DCD FILE AT STEP 81850 WRITING COORDINATES TO RESTART FILE AT STEP 81850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81900 0 0 0 0 0 0 0 0 0 GPRESSURE: 81900 0 0 0 0 0 0 0 0 0 PRESSAVG: 81900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81900 0 0 0 0 0 0 0 0 0 ENERGY: 81900 233.0074 710.0669 294.8012 47.3741 -23000.1414 1688.8419 9.0479 0.0000 4287.1248 -15729.8773 308.9473 -15709.4722 -15717.0449 311.6513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81900 WRITING COORDINATES TO DCD FILE AT STEP 81900 WRITING COORDINATES TO RESTART FILE AT STEP 81900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81950 0 0 0 0 0 0 0 0 0 GPRESSURE: 81950 0 0 0 0 0 0 0 0 0 PRESSAVG: 81950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81950 0 0 0 0 0 0 0 0 0 ENERGY: 81950 225.4543 700.5626 299.4948 36.7087 -22962.4432 1668.8983 4.2248 0.0000 4236.0257 -15791.0739 305.2649 -15770.7685 -15778.5318 309.5857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81950 WRITING COORDINATES TO DCD FILE AT STEP 81950 WRITING COORDINATES TO RESTART FILE AT STEP 81950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82000 0 0 0 0 0 0 0 0 0 GPRESSURE: 82000 0 0 0 0 0 0 0 0 0 PRESSAVG: 82000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82000 0 0 0 0 0 0 0 0 0 TIMING: 82000 CPU: 7901.51, 0.0963594/step Wall: 8103.8, 0.0984574/step, 0.492287 hours remaining, 25500 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 82000 229.7755 728.2760 313.8094 47.1778 -22991.7683 1625.0743 4.3373 0.0000 4270.1363 -15773.1818 307.7231 -15755.6048 -15754.9539 306.8108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE AT STEP 82000 WRITING COORDINATES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82050 0 0 0 0 0 0 0 0 0 GPRESSURE: 82050 0 0 0 0 0 0 0 0 0 PRESSAVG: 82050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82050 0 0 0 0 0 0 0 0 0 ENERGY: 82050 247.9059 703.0172 292.8199 37.9893 -22914.9335 1577.1785 7.4938 0.0000 4297.6098 -15750.9191 309.7029 -15731.5412 -15737.5828 308.4628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82050 WRITING COORDINATES TO DCD FILE AT STEP 82050 WRITING COORDINATES TO RESTART FILE AT STEP 82050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82100 0 0 0 0 0 0 0 0 0 GPRESSURE: 82100 0 0 0 0 0 0 0 0 0 PRESSAVG: 82100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82100 0 0 0 0 0 0 0 0 0 ENERGY: 82100 236.4723 719.9354 289.9195 40.2419 -22827.5064 1526.2015 5.4080 0.0000 4272.1284 -15737.1994 307.8666 -15717.7295 -15723.6493 308.6535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82100 WRITING COORDINATES TO DCD FILE AT STEP 82100 WRITING COORDINATES TO RESTART FILE AT STEP 82100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82150 0 0 0 0 0 0 0 0 0 GPRESSURE: 82150 0 0 0 0 0 0 0 0 0 PRESSAVG: 82150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82150 0 0 0 0 0 0 0 0 0 ENERGY: 82150 239.8480 704.3086 293.6805 35.0626 -22816.6833 1529.3758 8.1367 0.0000 4277.7652 -15728.5058 308.2729 -15712.6145 -15703.7644 306.1474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82150 WRITING COORDINATES TO DCD FILE AT STEP 82150 WRITING COORDINATES TO RESTART FILE AT STEP 82150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82200 0 0 0 0 0 0 0 0 0 GPRESSURE: 82200 0 0 0 0 0 0 0 0 0 PRESSAVG: 82200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82200 0 0 0 0 0 0 0 0 0 ENERGY: 82200 253.0390 692.9196 296.4717 39.7117 -22940.7940 1623.1148 2.9086 0.0000 4308.5568 -15724.0718 310.4918 -15704.8018 -15708.6242 310.7196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82200 WRITING COORDINATES TO DCD FILE AT STEP 82200 WRITING COORDINATES TO RESTART FILE AT STEP 82200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82250 0 0 0 0 0 0 0 0 0 GPRESSURE: 82250 0 0 0 0 0 0 0 0 0 PRESSAVG: 82250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82250 0 0 0 0 0 0 0 0 0 ENERGY: 82250 240.6031 749.8238 306.9074 35.0986 -22970.1176 1609.2967 7.0988 0.0000 4291.1811 -15730.1081 309.2397 -15711.3311 -15714.4019 309.6247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82250 WRITING COORDINATES TO DCD FILE AT STEP 82250 WRITING COORDINATES TO RESTART FILE AT STEP 82250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82300 0 0 0 0 0 0 0 0 0 GPRESSURE: 82300 0 0 0 0 0 0 0 0 0 PRESSAVG: 82300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82300 0 0 0 0 0 0 0 0 0 ENERGY: 82300 254.8947 721.8247 298.8249 43.6054 -22924.6930 1589.6397 3.5423 0.0000 4293.4117 -15718.9495 309.4004 -15701.6771 -15698.1398 307.6585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82300 WRITING COORDINATES TO DCD FILE AT STEP 82300 WRITING COORDINATES TO RESTART FILE AT STEP 82300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82350 0 0 0 0 0 0 0 0 0 GPRESSURE: 82350 0 0 0 0 0 0 0 0 0 PRESSAVG: 82350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82350 0 0 0 0 0 0 0 0 0 ENERGY: 82350 255.0103 738.2439 304.8845 43.5744 -22878.3397 1578.2279 5.7303 0.0000 4322.3200 -15630.3483 311.4837 -15614.9281 -15604.8971 310.5114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82350 WRITING COORDINATES TO DCD FILE AT STEP 82350 WRITING COORDINATES TO RESTART FILE AT STEP 82350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82400 0 0 0 0 0 0 0 0 0 GPRESSURE: 82400 0 0 0 0 0 0 0 0 0 PRESSAVG: 82400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82400 0 0 0 0 0 0 0 0 0 ENERGY: 82400 252.5868 724.6455 313.3016 37.2000 -22957.5577 1604.5442 5.4837 0.0000 4376.8365 -15642.9594 315.4123 -15624.8909 -15623.9083 312.7162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82400 WRITING COORDINATES TO DCD FILE AT STEP 82400 WRITING COORDINATES TO RESTART FILE AT STEP 82400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82450 0 0 0 0 0 0 0 0 0 GPRESSURE: 82450 0 0 0 0 0 0 0 0 0 PRESSAVG: 82450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82450 0 0 0 0 0 0 0 0 0 ENERGY: 82450 234.0835 723.4390 303.2099 36.6897 -22895.1218 1600.4712 4.9753 0.0000 4317.3106 -15674.9426 311.1227 -15655.8214 -15660.1248 309.3967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82450 WRITING COORDINATES TO DCD FILE AT STEP 82450 WRITING COORDINATES TO RESTART FILE AT STEP 82450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82500 0 0 0 0 0 0 0 0 0 GPRESSURE: 82500 0 0 0 0 0 0 0 0 0 PRESSAVG: 82500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82500 0 0 0 0 0 0 0 0 0 TIMING: 82500 CPU: 7949.37, 0.0957214/step Wall: 8153.07, 0.0985516/step, 0.47907 hours remaining, 25500 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 82500 256.5021 707.0247 294.6748 38.8742 -23024.0516 1723.2167 2.3390 0.0000 4262.7720 -15738.6480 307.1924 -15719.3735 -15721.7065 312.1652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82500 WRITING COORDINATES TO DCD FILE AT STEP 82500 WRITING COORDINATES TO RESTART FILE AT STEP 82500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82550 0 0 0 0 0 0 0 0 0 GPRESSURE: 82550 0 0 0 0 0 0 0 0 0 PRESSAVG: 82550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82550 0 0 0 0 0 0 0 0 0 ENERGY: 82550 236.9725 756.6302 323.5711 37.0199 -23037.0432 1647.8419 5.0347 0.0000 4314.9689 -15715.0039 310.9539 -15696.5614 -15696.7967 312.8717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82550 WRITING COORDINATES TO DCD FILE AT STEP 82550 WRITING COORDINATES TO RESTART FILE AT STEP 82550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82600 0 0 0 0 0 0 0 0 0 GPRESSURE: 82600 0 0 0 0 0 0 0 0 0 PRESSAVG: 82600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82600 0 0 0 0 0 0 0 0 0 ENERGY: 82600 234.7947 730.6753 294.0035 48.0858 -22858.8534 1566.9289 2.3215 0.0000 4250.4220 -15731.6216 306.3024 -15713.7217 -15712.3002 310.0845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82600 WRITING COORDINATES TO DCD FILE AT STEP 82600 WRITING COORDINATES TO RESTART FILE AT STEP 82600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82650 0 0 0 0 0 0 0 0 0 GPRESSURE: 82650 0 0 0 0 0 0 0 0 0 PRESSAVG: 82650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82650 0 0 0 0 0 0 0 0 0 ENERGY: 82650 270.4365 705.6340 307.6479 48.3078 -23126.1461 1772.6243 0.6039 0.0000 4303.8721 -15717.0196 310.1542 -15697.5073 -15702.1608 309.9393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82650 WRITING COORDINATES TO DCD FILE AT STEP 82650 WRITING COORDINATES TO RESTART FILE AT STEP 82650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82700 0 0 0 0 0 0 0 0 0 GPRESSURE: 82700 0 0 0 0 0 0 0 0 0 PRESSAVG: 82700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82700 0 0 0 0 0 0 0 0 0 ENERGY: 82700 246.3676 750.6499 297.9272 39.8841 -23244.9314 1779.8342 6.1735 0.0000 4385.3403 -15738.7548 316.0252 -15722.3323 -15713.9590 314.9602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82700 WRITING COORDINATES TO DCD FILE AT STEP 82700 WRITING COORDINATES TO RESTART FILE AT STEP 82700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82750 0 0 0 0 0 0 0 0 0 GPRESSURE: 82750 0 0 0 0 0 0 0 0 0 PRESSAVG: 82750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82750 0 0 0 0 0 0 0 0 0 ENERGY: 82750 232.0639 750.2286 304.6044 51.4698 -23076.3989 1649.1414 5.1257 0.0000 4338.7605 -15745.0046 312.6684 -15724.3937 -15732.0579 314.3459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82750 WRITING COORDINATES TO DCD FILE AT STEP 82750 WRITING COORDINATES TO RESTART FILE AT STEP 82750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82800 0 0 0 0 0 0 0 0 0 GPRESSURE: 82800 0 0 0 0 0 0 0 0 0 PRESSAVG: 82800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82800 0 0 0 0 0 0 0 0 0 ENERGY: 82800 233.8785 707.2277 302.3769 41.6482 -23079.5672 1652.9179 3.0630 0.0000 4368.7756 -15769.6794 314.8314 -15752.1504 -15748.6519 311.1938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82800 WRITING COORDINATES TO DCD FILE AT STEP 82800 WRITING COORDINATES TO RESTART FILE AT STEP 82800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82850 0 0 0 0 0 0 0 0 0 GPRESSURE: 82850 0 0 0 0 0 0 0 0 0 PRESSAVG: 82850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82850 0 0 0 0 0 0 0 0 0 ENERGY: 82850 249.6215 729.0801 320.2355 55.3021 -22957.8561 1560.5303 2.4602 0.0000 4246.8158 -15793.8106 306.0425 -15776.5700 -15772.7391 307.9657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82850 WRITING COORDINATES TO DCD FILE AT STEP 82850 WRITING COORDINATES TO RESTART FILE AT STEP 82850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82900 0 0 0 0 0 0 0 0 0 GPRESSURE: 82900 0 0 0 0 0 0 0 0 0 PRESSAVG: 82900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82900 0 0 0 0 0 0 0 0 0 ENERGY: 82900 238.6922 702.2774 304.8125 36.3632 -23053.3400 1665.0574 3.7415 0.0000 4352.3222 -15750.0737 313.6457 -15732.2683 -15730.4272 309.8641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82900 WRITING COORDINATES TO DCD FILE AT STEP 82900 WRITING COORDINATES TO RESTART FILE AT STEP 82900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82950 0 0 0 0 0 0 0 0 0 GPRESSURE: 82950 0 0 0 0 0 0 0 0 0 PRESSAVG: 82950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82950 0 0 0 0 0 0 0 0 0 ENERGY: 82950 231.4360 709.4280 308.8205 38.8135 -23001.4087 1638.6558 4.3544 0.0000 4301.0363 -15768.8642 309.9499 -15749.5112 -15752.5744 311.9445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82950 WRITING COORDINATES TO DCD FILE AT STEP 82950 WRITING COORDINATES TO RESTART FILE AT STEP 82950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83000 0 0 0 0 0 0 0 0 0 GPRESSURE: 83000 0 0 0 0 0 0 0 0 0 PRESSAVG: 83000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83000 0 0 0 0 0 0 0 0 0 TIMING: 83000 CPU: 7997.33, 0.0959194/step Wall: 8202.4, 0.0986431/step, 0.465814 hours remaining, 25500 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 83000 230.6871 750.2541 320.1125 47.0174 -22928.5004 1563.3563 5.7541 0.0000 4231.6146 -15779.7044 304.9471 -15759.6538 -15766.7936 307.8882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 WRITING COORDINATES TO DCD FILE AT STEP 83000 WRITING COORDINATES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83050 0 0 0 0 0 0 0 0 0 GPRESSURE: 83050 0 0 0 0 0 0 0 0 0 PRESSAVG: 83050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83050 0 0 0 0 0 0 0 0 0 ENERGY: 83050 250.1704 757.7589 303.7576 39.5110 -23032.7773 1620.8428 4.6029 0.0000 4311.8870 -15744.2467 310.7318 -15725.2236 -15728.5831 309.8209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83050 WRITING COORDINATES TO DCD FILE AT STEP 83050 WRITING COORDINATES TO RESTART FILE AT STEP 83050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83100 0 0 0 0 0 0 0 0 0 GPRESSURE: 83100 0 0 0 0 0 0 0 0 0 PRESSAVG: 83100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83100 0 0 0 0 0 0 0 0 0 ENERGY: 83100 242.4290 718.4938 301.2278 41.4782 -23010.6451 1638.5015 4.4072 0.0000 4292.1846 -15771.9228 309.3120 -15752.5810 -15755.8588 311.8604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83100 WRITING COORDINATES TO DCD FILE AT STEP 83100 WRITING COORDINATES TO RESTART FILE AT STEP 83100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83150 0 0 0 0 0 0 0 0 0 GPRESSURE: 83150 0 0 0 0 0 0 0 0 0 PRESSAVG: 83150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83150 0 0 0 0 0 0 0 0 0 ENERGY: 83150 225.8466 725.2168 327.6654 38.0591 -23026.4317 1612.9488 3.4050 0.0000 4346.9350 -15746.3550 313.2575 -15728.4700 -15726.8118 309.8729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83150 WRITING COORDINATES TO DCD FILE AT STEP 83150 WRITING COORDINATES TO RESTART FILE AT STEP 83150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83200 0 0 0 0 0 0 0 0 0 GPRESSURE: 83200 0 0 0 0 0 0 0 0 0 PRESSAVG: 83200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83200 0 0 0 0 0 0 0 0 0 ENERGY: 83200 238.4903 702.3825 323.2767 41.4673 -23101.7998 1693.2142 4.1708 0.0000 4311.6139 -15787.1842 310.7121 -15769.9499 -15765.6199 311.4093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83200 WRITING COORDINATES TO DCD FILE AT STEP 83200 WRITING COORDINATES TO RESTART FILE AT STEP 83200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83250 0 0 0 0 0 0 0 0 0 GPRESSURE: 83250 0 0 0 0 0 0 0 0 0 PRESSAVG: 83250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83250 0 0 0 0 0 0 0 0 0 ENERGY: 83250 262.7318 688.4154 307.8432 47.0283 -23168.8404 1695.7009 4.4420 0.0000 4402.1661 -15760.5126 317.2377 -15741.0429 -15745.4086 309.5538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83250 WRITING COORDINATES TO DCD FILE AT STEP 83250 WRITING COORDINATES TO RESTART FILE AT STEP 83250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83300 0 0 0 0 0 0 0 0 0 GPRESSURE: 83300 0 0 0 0 0 0 0 0 0 PRESSAVG: 83300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83300 0 0 0 0 0 0 0 0 0 ENERGY: 83300 246.1804 703.4782 314.7533 43.4553 -23126.8607 1673.8437 1.2359 0.0000 4341.1664 -15802.7475 312.8418 -15786.9874 -15777.0221 311.3037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83300 WRITING COORDINATES TO DCD FILE AT STEP 83300 WRITING COORDINATES TO RESTART FILE AT STEP 83300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83350 0 0 0 0 0 0 0 0 0 GPRESSURE: 83350 0 0 0 0 0 0 0 0 0 PRESSAVG: 83350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83350 0 0 0 0 0 0 0 0 0 ENERGY: 83350 218.5570 727.7218 285.0639 37.9471 -23147.4950 1621.8973 3.1833 0.0000 4361.3457 -15891.7788 314.2960 -15873.0237 -15874.8742 309.9575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83350 WRITING COORDINATES TO DCD FILE AT STEP 83350 WRITING COORDINATES TO RESTART FILE AT STEP 83350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83400 0 0 0 0 0 0 0 0 0 GPRESSURE: 83400 0 0 0 0 0 0 0 0 0 PRESSAVG: 83400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83400 0 0 0 0 0 0 0 0 0 ENERGY: 83400 242.3649 702.2467 308.2652 34.4745 -23144.4116 1683.2521 4.3114 0.0000 4255.2433 -15914.2535 306.6498 -15896.6187 -15893.7211 307.7164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83400 WRITING COORDINATES TO DCD FILE AT STEP 83400 WRITING COORDINATES TO RESTART FILE AT STEP 83400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83450 0 0 0 0 0 0 0 0 0 GPRESSURE: 83450 0 0 0 0 0 0 0 0 0 PRESSAVG: 83450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83450 0 0 0 0 0 0 0 0 0 ENERGY: 83450 244.8661 684.2260 308.0784 39.4319 -23021.7799 1597.5887 5.8546 0.0000 4224.2633 -15917.4709 304.4173 -15898.6095 -15899.8371 309.1834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83450 WRITING COORDINATES TO DCD FILE AT STEP 83450 WRITING COORDINATES TO RESTART FILE AT STEP 83450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83500 0 0 0 0 0 0 0 0 0 GPRESSURE: 83500 0 0 0 0 0 0 0 0 0 PRESSAVG: 83500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83500 0 0 0 0 0 0 0 0 0 TIMING: 83500 CPU: 8045.51, 0.0963554/step Wall: 8251.84, 0.0988806/step, 0.453203 hours remaining, 25500 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 83500 235.4553 700.6498 298.4596 41.5949 -23137.3958 1682.7619 5.3304 0.0000 4323.9743 -15849.1695 311.6029 -15830.7990 -15832.0885 306.0735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83500 WRITING COORDINATES TO DCD FILE AT STEP 83500 WRITING COORDINATES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83550 0 0 0 0 0 0 0 0 0 GPRESSURE: 83550 0 0 0 0 0 0 0 0 0 PRESSAVG: 83550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83550 0 0 0 0 0 0 0 0 0 ENERGY: 83550 248.0311 687.4549 313.5134 42.0626 -23024.6895 1675.4856 3.0905 0.0000 4231.1124 -15823.9389 304.9109 -15806.4245 -15804.4836 306.8469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83550 WRITING COORDINATES TO DCD FILE AT STEP 83550 WRITING COORDINATES TO RESTART FILE AT STEP 83550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83600 0 0 0 0 0 0 0 0 0 GPRESSURE: 83600 0 0 0 0 0 0 0 0 0 PRESSAVG: 83600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83600 0 0 0 0 0 0 0 0 0 ENERGY: 83600 260.5379 706.8075 294.8434 40.7526 -23073.4170 1664.2505 3.8489 0.0000 4214.9250 -15887.4512 303.7443 -15868.6345 -15869.7635 306.8158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83600 WRITING COORDINATES TO DCD FILE AT STEP 83600 WRITING COORDINATES TO RESTART FILE AT STEP 83600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83650 0 0 0 0 0 0 0 0 0 GPRESSURE: 83650 0 0 0 0 0 0 0 0 0 PRESSAVG: 83650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83650 0 0 0 0 0 0 0 0 0 ENERGY: 83650 232.0941 705.6272 294.3359 38.0978 -23045.2737 1688.5526 4.8711 0.0000 4285.5349 -15796.1601 308.8328 -15778.1033 -15779.2492 307.8393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83650 WRITING COORDINATES TO DCD FILE AT STEP 83650 WRITING COORDINATES TO RESTART FILE AT STEP 83650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83700 0 0 0 0 0 0 0 0 0 GPRESSURE: 83700 0 0 0 0 0 0 0 0 0 PRESSAVG: 83700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83700 0 0 0 0 0 0 0 0 0 ENERGY: 83700 260.0333 721.5135 310.6105 42.6054 -22986.2811 1591.1912 4.8248 0.0000 4221.4075 -15834.0949 304.2115 -15816.7841 -15812.9981 309.1435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83700 WRITING COORDINATES TO DCD FILE AT STEP 83700 WRITING COORDINATES TO RESTART FILE AT STEP 83700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83750 0 0 0 0 0 0 0 0 0 GPRESSURE: 83750 0 0 0 0 0 0 0 0 0 PRESSAVG: 83750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83750 0 0 0 0 0 0 0 0 0 ENERGY: 83750 228.9343 717.7628 295.1817 41.1442 -22974.4542 1547.2951 5.1603 0.0000 4280.1862 -15858.7897 308.4473 -15840.5186 -15841.2570 305.8819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83750 WRITING COORDINATES TO DCD FILE AT STEP 83750 WRITING COORDINATES TO RESTART FILE AT STEP 83750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83800 0 0 0 0 0 0 0 0 0 GPRESSURE: 83800 0 0 0 0 0 0 0 0 0 PRESSAVG: 83800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83800 0 0 0 0 0 0 0 0 0 ENERGY: 83800 255.4240 735.3772 311.3989 36.5950 -23059.1563 1675.4331 8.2947 0.0000 4199.0348 -15837.5985 302.5992 -15817.7799 -15824.5751 306.7813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83800 WRITING COORDINATES TO DCD FILE AT STEP 83800 WRITING COORDINATES TO RESTART FILE AT STEP 83800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83850 0 0 0 0 0 0 0 0 0 GPRESSURE: 83850 0 0 0 0 0 0 0 0 0 PRESSAVG: 83850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83850 0 0 0 0 0 0 0 0 0 ENERGY: 83850 232.7953 716.7465 310.1276 44.0423 -23038.9033 1634.1872 5.6929 0.0000 4265.4313 -15829.8801 307.3840 -15809.5307 -15818.1241 307.5602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83850 WRITING COORDINATES TO DCD FILE AT STEP 83850 WRITING COORDINATES TO RESTART FILE AT STEP 83850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83900 0 0 0 0 0 0 0 0 0 GPRESSURE: 83900 0 0 0 0 0 0 0 0 0 PRESSAVG: 83900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83900 0 0 0 0 0 0 0 0 0 ENERGY: 83900 233.6535 746.4714 323.9350 35.2803 -23002.1231 1642.5349 7.4672 0.0000 4292.6995 -15720.0814 309.3491 -15701.6904 -15703.7884 309.4555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83900 WRITING COORDINATES TO DCD FILE AT STEP 83900 WRITING COORDINATES TO RESTART FILE AT STEP 83900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83950 0 0 0 0 0 0 0 0 0 GPRESSURE: 83950 0 0 0 0 0 0 0 0 0 PRESSAVG: 83950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83950 0 0 0 0 0 0 0 0 0 ENERGY: 83950 236.2247 725.9211 287.7530 41.0022 -23005.9513 1684.5734 3.0952 0.0000 4211.9343 -15815.4474 303.5288 -15797.4186 -15795.7930 307.9877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83950 WRITING COORDINATES TO DCD FILE AT STEP 83950 WRITING COORDINATES TO RESTART FILE AT STEP 83950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84000 0 0 0 0 0 0 0 0 0 GPRESSURE: 84000 0 0 0 0 0 0 0 0 0 PRESSAVG: 84000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84000 0 0 0 0 0 0 0 0 0 TIMING: 84000 CPU: 8093.82, 0.0966133/step Wall: 8301.22, 0.0987704/step, 0.43898 hours remaining, 25500 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 84000 264.3567 712.9642 314.2704 43.7744 -23031.4206 1604.8267 5.0746 0.0000 4319.7798 -15766.3739 311.3006 -15747.4993 -15751.6215 309.3659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE AT STEP 84000 WRITING COORDINATES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84050 0 0 0 0 0 0 0 0 0 GPRESSURE: 84050 0 0 0 0 0 0 0 0 0 PRESSAVG: 84050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84050 0 0 0 0 0 0 0 0 0 ENERGY: 84050 232.5183 708.0657 297.9473 36.9080 -23101.3359 1720.0438 4.9183 0.0000 4311.0938 -15789.8408 310.6747 -15770.3691 -15774.2681 310.7671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84050 WRITING COORDINATES TO DCD FILE AT STEP 84050 WRITING COORDINATES TO RESTART FILE AT STEP 84050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84100 0 0 0 0 0 0 0 0 0 GPRESSURE: 84100 0 0 0 0 0 0 0 0 0 PRESSAVG: 84100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84100 0 0 0 0 0 0 0 0 0 ENERGY: 84100 257.9887 713.6657 294.7919 41.5745 -22970.4175 1638.3176 3.3576 0.0000 4188.3100 -15832.4115 301.8264 -15815.1161 -15812.1365 306.4173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84100 WRITING COORDINATES TO DCD FILE AT STEP 84100 WRITING COORDINATES TO RESTART FILE AT STEP 84100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84150 0 0 0 0 0 0 0 0 0 GPRESSURE: 84150 0 0 0 0 0 0 0 0 0 PRESSAVG: 84150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84150 0 0 0 0 0 0 0 0 0 ENERGY: 84150 229.1695 685.8821 302.7262 38.4922 -22959.9651 1605.2724 5.0321 0.0000 4271.8230 -15821.5676 307.8446 -15802.3780 -15806.9662 308.1946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84150 WRITING COORDINATES TO DCD FILE AT STEP 84150 WRITING COORDINATES TO RESTART FILE AT STEP 84150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84200 0 0 0 0 0 0 0 0 0 GPRESSURE: 84200 0 0 0 0 0 0 0 0 0 PRESSAVG: 84200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84200 0 0 0 0 0 0 0 0 0 ENERGY: 84200 234.1441 730.0051 313.2982 39.6765 -23039.7843 1600.2826 4.9686 0.0000 4329.2912 -15788.1179 311.9860 -15770.2635 -15769.7695 308.9110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84200 WRITING COORDINATES TO DCD FILE AT STEP 84200 WRITING COORDINATES TO RESTART FILE AT STEP 84200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84250 0 0 0 0 0 0 0 0 0 GPRESSURE: 84250 0 0 0 0 0 0 0 0 0 PRESSAVG: 84250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84250 0 0 0 0 0 0 0 0 0 ENERGY: 84250 232.5657 710.6684 298.0876 42.9526 -22987.2505 1618.1712 6.5978 0.0000 4350.6163 -15727.5909 313.5228 -15711.9580 -15702.5372 310.6240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84250 WRITING COORDINATES TO DCD FILE AT STEP 84250 WRITING COORDINATES TO RESTART FILE AT STEP 84250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84300 0 0 0 0 0 0 0 0 0 GPRESSURE: 84300 0 0 0 0 0 0 0 0 0 PRESSAVG: 84300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84300 0 0 0 0 0 0 0 0 0 ENERGY: 84300 241.5446 688.0202 313.5741 44.2266 -22949.2655 1594.9791 3.0329 0.0000 4347.5894 -15716.2986 313.3047 -15698.7235 -15694.9464 312.8347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84300 WRITING COORDINATES TO DCD FILE AT STEP 84300 WRITING COORDINATES TO RESTART FILE AT STEP 84300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84350 0 0 0 0 0 0 0 0 0 GPRESSURE: 84350 0 0 0 0 0 0 0 0 0 PRESSAVG: 84350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84350 0 0 0 0 0 0 0 0 0 ENERGY: 84350 258.9124 727.9002 309.6187 34.7381 -23234.2674 1796.3754 5.3873 0.0000 4402.7752 -15698.5602 317.2816 -15679.6427 -15679.5727 315.8225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84350 WRITING COORDINATES TO DCD FILE AT STEP 84350 WRITING COORDINATES TO RESTART FILE AT STEP 84350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84400 0 0 0 0 0 0 0 0 0 GPRESSURE: 84400 0 0 0 0 0 0 0 0 0 PRESSAVG: 84400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84400 0 0 0 0 0 0 0 0 0 ENERGY: 84400 237.2219 707.6137 325.3261 45.6606 -23043.6583 1712.1411 6.7321 0.0000 4328.5040 -15680.4588 311.9293 -15660.8863 -15664.9211 314.4211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84400 WRITING COORDINATES TO DCD FILE AT STEP 84400 WRITING COORDINATES TO RESTART FILE AT STEP 84400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84450 0 0 0 0 0 0 0 0 0 GPRESSURE: 84450 0 0 0 0 0 0 0 0 0 PRESSAVG: 84450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84450 0 0 0 0 0 0 0 0 0 ENERGY: 84450 247.3065 717.2519 310.9369 46.5042 -22893.0253 1592.2013 6.6467 0.0000 4309.7951 -15662.3826 310.5811 -15644.9309 -15640.3291 310.9262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84450 WRITING COORDINATES TO DCD FILE AT STEP 84450 WRITING COORDINATES TO RESTART FILE AT STEP 84450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84500 0 0 0 0 0 0 0 0 0 GPRESSURE: 84500 0 0 0 0 0 0 0 0 0 PRESSAVG: 84500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84500 0 0 0 0 0 0 0 0 0 TIMING: 84500 CPU: 8142.15, 0.0966573/step Wall: 8350.98, 0.0995254/step, 0.428512 hours remaining, 25500 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 84500 238.8944 732.1431 304.4056 43.2379 -22999.3955 1647.4881 2.9824 0.0000 4373.1833 -15657.0607 315.1491 -15638.1615 -15636.6059 313.5924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 WRITING COORDINATES TO DCD FILE AT STEP 84500 WRITING COORDINATES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84550 0 0 0 0 0 0 0 0 0 GPRESSURE: 84550 0 0 0 0 0 0 0 0 0 PRESSAVG: 84550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84550 0 0 0 0 0 0 0 0 0 ENERGY: 84550 261.9747 724.2782 302.9951 45.5188 -23052.9028 1672.8416 0.8643 0.0000 4383.9154 -15660.5148 315.9225 -15640.7249 -15643.6812 313.9649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84550 WRITING COORDINATES TO DCD FILE AT STEP 84550 WRITING COORDINATES TO RESTART FILE AT STEP 84550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84600 0 0 0 0 0 0 0 0 0 GPRESSURE: 84600 0 0 0 0 0 0 0 0 0 PRESSAVG: 84600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84600 0 0 0 0 0 0 0 0 0 ENERGY: 84600 241.9987 746.3796 318.3660 38.3723 -23009.1389 1680.2986 4.5982 0.0000 4253.3369 -15725.7886 306.5125 -15707.2795 -15704.3569 312.5425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84600 WRITING COORDINATES TO DCD FILE AT STEP 84600 WRITING COORDINATES TO RESTART FILE AT STEP 84600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84650 0 0 0 0 0 0 0 0 0 GPRESSURE: 84650 0 0 0 0 0 0 0 0 0 PRESSAVG: 84650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84650 0 0 0 0 0 0 0 0 0 ENERGY: 84650 221.8630 712.8373 302.0787 42.5724 -22955.8948 1567.0588 3.7030 0.0000 4290.4172 -15815.3643 309.1846 -15797.7796 -15793.2803 308.6214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84650 WRITING COORDINATES TO DCD FILE AT STEP 84650 WRITING COORDINATES TO RESTART FILE AT STEP 84650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84700 0 0 0 0 0 0 0 0 0 GPRESSURE: 84700 0 0 0 0 0 0 0 0 0 PRESSAVG: 84700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84700 0 0 0 0 0 0 0 0 0 ENERGY: 84700 246.3765 716.4125 308.6006 41.9435 -22999.6827 1659.1551 3.1207 0.0000 4252.1479 -15771.9259 306.4268 -15754.5824 -15750.9496 306.5217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84700 WRITING COORDINATES TO DCD FILE AT STEP 84700 WRITING COORDINATES TO RESTART FILE AT STEP 84700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84750 0 0 0 0 0 0 0 0 0 GPRESSURE: 84750 0 0 0 0 0 0 0 0 0 PRESSAVG: 84750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84750 0 0 0 0 0 0 0 0 0 ENERGY: 84750 256.4520 749.8403 301.0063 41.3075 -22978.5134 1563.1004 5.8071 0.0000 4301.5874 -15759.4122 309.9896 -15742.9373 -15736.3295 308.0925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84750 WRITING COORDINATES TO DCD FILE AT STEP 84750 WRITING COORDINATES TO RESTART FILE AT STEP 84750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84800 0 0 0 0 0 0 0 0 0 GPRESSURE: 84800 0 0 0 0 0 0 0 0 0 PRESSAVG: 84800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84800 0 0 0 0 0 0 0 0 0 ENERGY: 84800 249.7587 704.7403 302.1577 43.6012 -22924.9126 1536.6910 4.2764 0.0000 4329.4330 -15754.2543 311.9962 -15734.2732 -15739.0507 309.6180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84800 WRITING COORDINATES TO DCD FILE AT STEP 84800 WRITING COORDINATES TO RESTART FILE AT STEP 84800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84850 0 0 0 0 0 0 0 0 0 GPRESSURE: 84850 0 0 0 0 0 0 0 0 0 PRESSAVG: 84850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84850 0 0 0 0 0 0 0 0 0 ENERGY: 84850 254.3819 729.2973 312.1303 35.9770 -23123.5993 1701.0569 2.0523 0.0000 4279.8472 -15808.8564 308.4229 -15789.9267 -15789.7941 310.8692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84850 WRITING COORDINATES TO DCD FILE AT STEP 84850 WRITING COORDINATES TO RESTART FILE AT STEP 84850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84900 0 0 0 0 0 0 0 0 0 GPRESSURE: 84900 0 0 0 0 0 0 0 0 0 PRESSAVG: 84900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84900 0 0 0 0 0 0 0 0 0 ENERGY: 84900 250.2556 733.4786 300.9685 37.2494 -23108.2774 1710.4824 6.6443 0.0000 4246.0690 -15823.1295 305.9887 -15803.1020 -15807.5187 308.7265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84900 WRITING COORDINATES TO DCD FILE AT STEP 84900 WRITING COORDINATES TO RESTART FILE AT STEP 84900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84950 0 0 0 0 0 0 0 0 0 GPRESSURE: 84950 0 0 0 0 0 0 0 0 0 PRESSAVG: 84950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84950 0 0 0 0 0 0 0 0 0 ENERGY: 84950 228.8971 708.7562 306.4404 50.8036 -23013.9530 1617.8503 7.1599 0.0000 4315.5704 -15778.4751 310.9973 -15760.2617 -15757.7640 313.1563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84950 WRITING COORDINATES TO DCD FILE AT STEP 84950 WRITING COORDINATES TO RESTART FILE AT STEP 84950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85000 0 0 0 0 0 0 0 0 0 GPRESSURE: 85000 0 0 0 0 0 0 0 0 0 PRESSAVG: 85000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85000 0 0 0 0 0 0 0 0 0 TIMING: 85000 CPU: 8190.41, 0.0965313/step Wall: 8400.4, 0.0988264/step, 0.411777 hours remaining, 25544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 85000 230.4380 747.2205 310.7493 40.4112 -23152.7776 1744.6200 1.5728 0.0000 4277.5029 -15800.2629 308.2540 -15781.2379 -15782.3467 311.1737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85050 0 0 0 0 0 0 0 0 0 GPRESSURE: 85050 0 0 0 0 0 0 0 0 0 PRESSAVG: 85050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85050 0 0 0 0 0 0 0 0 0 ENERGY: 85050 233.1875 764.5719 302.5187 44.3906 -23266.7590 1747.6361 4.7349 0.0000 4374.3149 -15795.4044 315.2306 -15777.8150 -15773.6288 313.9765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85050 WRITING COORDINATES TO DCD FILE AT STEP 85050 WRITING COORDINATES TO RESTART FILE AT STEP 85050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85100 0 0 0 0 0 0 0 0 0 GPRESSURE: 85100 0 0 0 0 0 0 0 0 0 PRESSAVG: 85100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85100 0 0 0 0 0 0 0 0 0 ENERGY: 85100 233.3977 726.1564 299.7836 38.0658 -23124.2136 1711.1301 0.7771 0.0000 4317.4974 -15797.4055 311.1361 -15776.3511 -15787.8366 310.9875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85100 WRITING COORDINATES TO DCD FILE AT STEP 85100 WRITING COORDINATES TO RESTART FILE AT STEP 85100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85150 0 0 0 0 0 0 0 0 0 GPRESSURE: 85150 0 0 0 0 0 0 0 0 0 PRESSAVG: 85150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85150 0 0 0 0 0 0 0 0 0 ENERGY: 85150 220.2206 766.0900 298.2692 41.5825 -23130.1494 1712.6094 6.6224 0.0000 4242.2423 -15842.5129 305.7129 -15823.9565 -15824.4482 309.8590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85150 WRITING COORDINATES TO DCD FILE AT STEP 85150 WRITING COORDINATES TO RESTART FILE AT STEP 85150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85200 0 0 0 0 0 0 0 0 0 GPRESSURE: 85200 0 0 0 0 0 0 0 0 0 PRESSAVG: 85200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85200 0 0 0 0 0 0 0 0 0 ENERGY: 85200 248.8086 718.0848 301.6443 36.3599 -22951.9162 1584.7125 3.6734 0.0000 4220.9863 -15837.6464 304.1811 -15819.5512 -15818.1519 305.8012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85200 WRITING COORDINATES TO DCD FILE AT STEP 85200 WRITING COORDINATES TO RESTART FILE AT STEP 85200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85250 0 0 0 0 0 0 0 0 0 GPRESSURE: 85250 0 0 0 0 0 0 0 0 0 PRESSAVG: 85250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85250 0 0 0 0 0 0 0 0 0 ENERGY: 85250 241.8119 716.8053 309.4907 43.4605 -23029.2277 1619.1079 4.5287 0.0000 4244.8748 -15849.1480 305.9026 -15832.0004 -15828.1641 304.9422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85250 WRITING COORDINATES TO DCD FILE AT STEP 85250 WRITING COORDINATES TO RESTART FILE AT STEP 85250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85300 0 0 0 0 0 0 0 0 0 GPRESSURE: 85300 0 0 0 0 0 0 0 0 0 PRESSAVG: 85300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85300 0 0 0 0 0 0 0 0 0 ENERGY: 85300 217.1574 697.6886 314.0422 43.6031 -23098.2978 1653.7315 8.2999 0.0000 4300.1972 -15863.5778 309.8894 -15844.6338 -15848.0682 306.0854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85300 WRITING COORDINATES TO DCD FILE AT STEP 85300 WRITING COORDINATES TO RESTART FILE AT STEP 85300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85350 0 0 0 0 0 0 0 0 0 GPRESSURE: 85350 0 0 0 0 0 0 0 0 0 PRESSAVG: 85350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85350 0 0 0 0 0 0 0 0 0 ENERGY: 85350 228.8923 778.2352 316.5549 42.6313 -23152.9481 1658.1716 5.1060 0.0000 4292.5560 -15830.8009 309.3387 -15812.5544 -15814.0610 308.6556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85350 WRITING COORDINATES TO DCD FILE AT STEP 85350 WRITING COORDINATES TO RESTART FILE AT STEP 85350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85400 0 0 0 0 0 0 0 0 0 GPRESSURE: 85400 0 0 0 0 0 0 0 0 0 PRESSAVG: 85400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85400 0 0 0 0 0 0 0 0 0 ENERGY: 85400 238.4756 718.2453 310.9745 43.7847 -23064.0205 1677.1389 4.4801 0.0000 4364.8909 -15706.0305 314.5515 -15690.5149 -15682.3863 309.6487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85400 WRITING COORDINATES TO DCD FILE AT STEP 85400 WRITING COORDINATES TO RESTART FILE AT STEP 85400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85450 0 0 0 0 0 0 0 0 0 GPRESSURE: 85450 0 0 0 0 0 0 0 0 0 PRESSAVG: 85450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85450 0 0 0 0 0 0 0 0 0 ENERGY: 85450 230.4920 742.3258 295.9846 47.3476 -23003.0421 1681.3785 3.5017 0.0000 4325.3337 -15676.6780 311.7008 -15656.8448 -15663.7730 310.9142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85450 WRITING COORDINATES TO DCD FILE AT STEP 85450 WRITING COORDINATES TO RESTART FILE AT STEP 85450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85500 0 0 0 0 0 0 0 0 0 GPRESSURE: 85500 0 0 0 0 0 0 0 0 0 PRESSAVG: 85500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85500 0 0 0 0 0 0 0 0 0 TIMING: 85500 CPU: 8238.61, 0.0963953/step Wall: 8449.77, 0.0987472/step, 0.397732 hours remaining, 25544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 85500 233.5962 721.3875 322.5303 42.6312 -22994.0364 1677.1474 3.1787 0.0000 4295.7534 -15697.8118 309.5692 -15678.3832 -15683.1729 313.4131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85500 WRITING COORDINATES TO DCD FILE AT STEP 85500 WRITING COORDINATES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85550 0 0 0 0 0 0 0 0 0 GPRESSURE: 85550 0 0 0 0 0 0 0 0 0 PRESSAVG: 85550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85550 0 0 0 0 0 0 0 0 0 ENERGY: 85550 252.0824 731.7005 304.0801 46.1979 -22965.7856 1677.1219 4.7519 0.0000 4285.7812 -15664.0698 308.8505 -15646.0575 -15645.2145 309.8488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85550 WRITING COORDINATES TO DCD FILE AT STEP 85550 WRITING COORDINATES TO RESTART FILE AT STEP 85550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85600 0 0 0 0 0 0 0 0 0 GPRESSURE: 85600 0 0 0 0 0 0 0 0 0 PRESSAVG: 85600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85600 0 0 0 0 0 0 0 0 0 ENERGY: 85600 246.0547 724.3314 299.2413 46.0944 -22884.9515 1564.1057 3.6927 0.0000 4352.5573 -15648.8740 313.6627 -15631.6122 -15627.1769 312.0767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85600 WRITING COORDINATES TO DCD FILE AT STEP 85600 WRITING COORDINATES TO RESTART FILE AT STEP 85600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85650 0 0 0 0 0 0 0 0 0 GPRESSURE: 85650 0 0 0 0 0 0 0 0 0 PRESSAVG: 85650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85650 0 0 0 0 0 0 0 0 0 ENERGY: 85650 240.7053 697.2736 311.2554 39.9203 -23063.2854 1723.4504 4.3895 0.0000 4347.4377 -15698.8534 313.2937 -15682.0052 -15675.1401 309.7701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85650 WRITING COORDINATES TO DCD FILE AT STEP 85650 WRITING COORDINATES TO RESTART FILE AT STEP 85650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85700 0 0 0 0 0 0 0 0 0 GPRESSURE: 85700 0 0 0 0 0 0 0 0 0 PRESSAVG: 85700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85700 0 0 0 0 0 0 0 0 0 ENERGY: 85700 240.0918 728.0964 325.4728 42.9946 -22977.1998 1703.5504 6.1320 0.0000 4322.9567 -15607.9052 311.5295 -15589.9219 -15588.9234 310.6895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85700 WRITING COORDINATES TO DCD FILE AT STEP 85700 WRITING COORDINATES TO RESTART FILE AT STEP 85700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85750 0 0 0 0 0 0 0 0 0 GPRESSURE: 85750 0 0 0 0 0 0 0 0 0 PRESSAVG: 85750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85750 0 0 0 0 0 0 0 0 0 ENERGY: 85750 249.5385 741.9693 312.3428 43.7803 -22816.0579 1590.9071 9.4284 0.0000 4251.6594 -15616.4320 306.3916 -15599.0086 -15595.5624 311.3467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85750 WRITING COORDINATES TO DCD FILE AT STEP 85750 WRITING COORDINATES TO RESTART FILE AT STEP 85750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85800 0 0 0 0 0 0 0 0 0 GPRESSURE: 85800 0 0 0 0 0 0 0 0 0 PRESSAVG: 85800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85800 0 0 0 0 0 0 0 0 0 ENERGY: 85800 253.9876 731.2045 301.3351 42.8557 -22894.1013 1614.5667 5.5431 0.0000 4321.3554 -15623.2531 311.4141 -15603.1782 -15609.6382 310.6102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85800 WRITING COORDINATES TO DCD FILE AT STEP 85800 WRITING COORDINATES TO RESTART FILE AT STEP 85800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85850 0 0 0 0 0 0 0 0 0 GPRESSURE: 85850 0 0 0 0 0 0 0 0 0 PRESSAVG: 85850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85850 0 0 0 0 0 0 0 0 0 ENERGY: 85850 242.0604 717.3805 309.2318 43.6917 -22954.6167 1639.1189 7.0925 0.0000 4388.0937 -15607.9471 316.2236 -15589.1254 -15589.6201 311.8918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85850 WRITING COORDINATES TO DCD FILE AT STEP 85850 WRITING COORDINATES TO RESTART FILE AT STEP 85850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85900 0 0 0 0 0 0 0 0 0 GPRESSURE: 85900 0 0 0 0 0 0 0 0 0 PRESSAVG: 85900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85900 0 0 0 0 0 0 0 0 0 ENERGY: 85900 225.0244 684.7045 314.1500 49.8966 -22874.2290 1615.7739 4.4743 0.0000 4344.4334 -15635.7719 313.0772 -15618.9645 -15612.3807 311.6936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85900 WRITING COORDINATES TO DCD FILE AT STEP 85900 WRITING COORDINATES TO RESTART FILE AT STEP 85900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85950 0 0 0 0 0 0 0 0 0 GPRESSURE: 85950 0 0 0 0 0 0 0 0 0 PRESSAVG: 85950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85950 0 0 0 0 0 0 0 0 0 ENERGY: 85950 241.3222 720.2779 319.5243 43.9933 -23012.6561 1726.0228 6.5037 0.0000 4305.2518 -15649.7602 310.2537 -15629.4779 -15636.3635 313.3037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85950 WRITING COORDINATES TO DCD FILE AT STEP 85950 WRITING COORDINATES TO RESTART FILE AT STEP 85950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86000 0 0 0 0 0 0 0 0 0 GPRESSURE: 86000 0 0 0 0 0 0 0 0 0 PRESSAVG: 86000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86000 0 0 0 0 0 0 0 0 0 TIMING: 86000 CPU: 8286.68, 0.0961514/step Wall: 8498.95, 0.0983541/step, 0.382488 hours remaining, 25544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 86000 237.2562 744.8801 294.0438 32.5658 -22893.4383 1693.0084 3.9498 0.0000 4225.6354 -15662.0987 304.5162 -15644.2824 -15641.6834 312.5164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE AT STEP 86000 WRITING COORDINATES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86050 0 0 0 0 0 0 0 0 0 GPRESSURE: 86050 0 0 0 0 0 0 0 0 0 PRESSAVG: 86050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86050 0 0 0 0 0 0 0 0 0 ENERGY: 86050 248.3456 759.5510 307.8481 38.0576 -22849.1555 1509.3074 3.1992 0.0000 4287.9591 -15694.8875 309.0075 -15675.5576 -15678.5115 310.9360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86050 WRITING COORDINATES TO DCD FILE AT STEP 86050 WRITING COORDINATES TO RESTART FILE AT STEP 86050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86100 0 0 0 0 0 0 0 0 0 GPRESSURE: 86100 0 0 0 0 0 0 0 0 0 PRESSAVG: 86100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86100 0 0 0 0 0 0 0 0 0 ENERGY: 86100 244.8444 739.0472 306.9101 43.4431 -22860.3635 1539.6788 5.9301 0.0000 4318.8251 -15661.6846 311.2318 -15644.8651 -15639.7500 310.8786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86100 WRITING COORDINATES TO DCD FILE AT STEP 86100 WRITING COORDINATES TO RESTART FILE AT STEP 86100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86150 0 0 0 0 0 0 0 0 0 GPRESSURE: 86150 0 0 0 0 0 0 0 0 0 PRESSAVG: 86150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86150 0 0 0 0 0 0 0 0 0 ENERGY: 86150 238.8091 761.9400 284.2911 42.6461 -22881.2250 1583.5897 5.4362 0.0000 4301.6077 -15662.9050 309.9910 -15643.2187 -15647.2667 311.2697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86150 WRITING COORDINATES TO DCD FILE AT STEP 86150 WRITING COORDINATES TO RESTART FILE AT STEP 86150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86200 0 0 0 0 0 0 0 0 0 GPRESSURE: 86200 0 0 0 0 0 0 0 0 0 PRESSAVG: 86200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86200 0 0 0 0 0 0 0 0 0 ENERGY: 86200 249.8641 784.9611 311.3433 35.2043 -23002.6403 1667.2399 7.3874 0.0000 4299.0457 -15647.5945 309.8064 -15626.8237 -15634.7582 310.8565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86200 WRITING COORDINATES TO DCD FILE AT STEP 86200 WRITING COORDINATES TO RESTART FILE AT STEP 86200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86250 0 0 0 0 0 0 0 0 0 GPRESSURE: 86250 0 0 0 0 0 0 0 0 0 PRESSAVG: 86250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86250 0 0 0 0 0 0 0 0 0 ENERGY: 86250 229.2049 723.6770 309.8117 40.5656 -22996.2631 1700.9408 6.9164 0.0000 4331.4459 -15653.7008 312.1413 -15634.7261 -15636.5565 311.9097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86250 WRITING COORDINATES TO DCD FILE AT STEP 86250 WRITING COORDINATES TO RESTART FILE AT STEP 86250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86300 0 0 0 0 0 0 0 0 0 GPRESSURE: 86300 0 0 0 0 0 0 0 0 0 PRESSAVG: 86300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86300 0 0 0 0 0 0 0 0 0 ENERGY: 86300 256.2001 720.4788 294.8327 43.4067 -22983.5873 1653.6005 1.3236 0.0000 4344.3568 -15669.3880 313.0717 -15649.5545 -15654.3546 312.0639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86300 WRITING COORDINATES TO DCD FILE AT STEP 86300 WRITING COORDINATES TO RESTART FILE AT STEP 86300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86350 0 0 0 0 0 0 0 0 0 GPRESSURE: 86350 0 0 0 0 0 0 0 0 0 PRESSAVG: 86350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86350 0 0 0 0 0 0 0 0 0 ENERGY: 86350 225.2433 741.4108 282.0891 42.9883 -23043.2817 1710.9175 7.6240 0.0000 4303.7276 -15729.2811 310.1438 -15710.2746 -15712.5312 311.4143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86350 WRITING COORDINATES TO DCD FILE AT STEP 86350 WRITING COORDINATES TO RESTART FILE AT STEP 86350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86400 0 0 0 0 0 0 0 0 0 GPRESSURE: 86400 0 0 0 0 0 0 0 0 0 PRESSAVG: 86400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86400 0 0 0 0 0 0 0 0 0 ENERGY: 86400 239.6337 698.1674 298.8159 50.5911 -22929.1264 1600.9014 2.6309 0.0000 4245.4615 -15792.9246 305.9449 -15774.8365 -15774.9182 306.7681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86400 WRITING COORDINATES TO DCD FILE AT STEP 86400 WRITING COORDINATES TO RESTART FILE AT STEP 86400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86450 0 0 0 0 0 0 0 0 0 GPRESSURE: 86450 0 0 0 0 0 0 0 0 0 PRESSAVG: 86450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86450 0 0 0 0 0 0 0 0 0 ENERGY: 86450 247.2025 724.0604 300.0011 48.0319 -23022.7433 1728.4388 0.6984 0.0000 4268.9214 -15705.3887 307.6355 -15686.6625 -15689.3242 309.7834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86450 WRITING COORDINATES TO DCD FILE AT STEP 86450 WRITING COORDINATES TO RESTART FILE AT STEP 86450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86500 0 0 0 0 0 0 0 0 0 GPRESSURE: 86500 0 0 0 0 0 0 0 0 0 PRESSAVG: 86500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86500 0 0 0 0 0 0 0 0 0 TIMING: 86500 CPU: 8334.77, 0.0961714/step Wall: 8548.53, 0.0991555/step, 0.371833 hours remaining, 25544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 86500 241.4418 712.6218 294.9068 45.3157 -22912.7600 1611.5277 5.4639 0.0000 4316.2784 -15685.2038 311.0483 -15666.6302 -15669.6546 313.2820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 WRITING COORDINATES TO DCD FILE AT STEP 86500 WRITING COORDINATES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86550 0 0 0 0 0 0 0 0 0 GPRESSURE: 86550 0 0 0 0 0 0 0 0 0 PRESSAVG: 86550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86550 0 0 0 0 0 0 0 0 0 ENERGY: 86550 215.4297 723.8090 293.6819 43.3597 -22870.5668 1585.4330 5.1933 0.0000 4352.5415 -15651.1186 313.6615 -15633.8114 -15630.8310 311.9105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86550 WRITING COORDINATES TO DCD FILE AT STEP 86550 WRITING COORDINATES TO RESTART FILE AT STEP 86550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86600 0 0 0 0 0 0 0 0 0 GPRESSURE: 86600 0 0 0 0 0 0 0 0 0 PRESSAVG: 86600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86600 0 0 0 0 0 0 0 0 0 ENERGY: 86600 239.8436 682.5568 293.8076 43.8098 -22835.3485 1586.0056 2.3727 0.0000 4305.3849 -15681.5676 310.2632 -15664.2423 -15662.3805 310.0405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86600 WRITING COORDINATES TO DCD FILE AT STEP 86600 WRITING COORDINATES TO RESTART FILE AT STEP 86600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86650 0 0 0 0 0 0 0 0 0 GPRESSURE: 86650 0 0 0 0 0 0 0 0 0 PRESSAVG: 86650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86650 0 0 0 0 0 0 0 0 0 ENERGY: 86650 248.0540 713.0082 298.4525 47.3178 -23074.7679 1729.1621 5.8131 0.0000 4342.4247 -15690.5355 312.9325 -15671.5043 -15675.6300 310.0649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86650 WRITING COORDINATES TO DCD FILE AT STEP 86650 WRITING COORDINATES TO RESTART FILE AT STEP 86650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86700 0 0 0 0 0 0 0 0 0 GPRESSURE: 86700 0 0 0 0 0 0 0 0 0 PRESSAVG: 86700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86700 0 0 0 0 0 0 0 0 0 ENERGY: 86700 231.6518 697.0364 291.8521 39.7651 -22857.2405 1582.3658 5.2934 0.0000 4239.5577 -15769.7182 305.5195 -15752.2458 -15750.6304 308.3209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86700 WRITING COORDINATES TO DCD FILE AT STEP 86700 WRITING COORDINATES TO RESTART FILE AT STEP 86700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86750 0 0 0 0 0 0 0 0 0 GPRESSURE: 86750 0 0 0 0 0 0 0 0 0 PRESSAVG: 86750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86750 0 0 0 0 0 0 0 0 0 ENERGY: 86750 223.8081 684.6497 303.4469 39.9598 -22942.2794 1619.8104 2.5840 0.0000 4367.5918 -15700.4286 314.7461 -15682.0328 -15685.4474 306.2749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86750 WRITING COORDINATES TO DCD FILE AT STEP 86750 WRITING COORDINATES TO RESTART FILE AT STEP 86750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86800 0 0 0 0 0 0 0 0 0 GPRESSURE: 86800 0 0 0 0 0 0 0 0 0 PRESSAVG: 86800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86800 0 0 0 0 0 0 0 0 0 ENERGY: 86800 234.4325 689.9618 307.2300 47.1534 -23023.5174 1672.3408 3.0922 0.0000 4343.5934 -15725.7133 313.0167 -15708.2438 -15705.5031 311.0923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86800 WRITING COORDINATES TO DCD FILE AT STEP 86800 WRITING COORDINATES TO RESTART FILE AT STEP 86800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86850 0 0 0 0 0 0 0 0 0 GPRESSURE: 86850 0 0 0 0 0 0 0 0 0 PRESSAVG: 86850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86850 0 0 0 0 0 0 0 0 0 ENERGY: 86850 227.8730 709.6753 294.8617 45.3976 -22968.8839 1645.8368 4.4706 0.0000 4331.7360 -15709.0329 312.1622 -15690.5886 -15691.5767 311.7145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86850 WRITING COORDINATES TO DCD FILE AT STEP 86850 WRITING COORDINATES TO RESTART FILE AT STEP 86850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86900 0 0 0 0 0 0 0 0 0 GPRESSURE: 86900 0 0 0 0 0 0 0 0 0 PRESSAVG: 86900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86900 0 0 0 0 0 0 0 0 0 ENERGY: 86900 240.2220 706.9279 298.5994 37.5854 -22971.5799 1634.5948 4.2996 0.0000 4403.8094 -15645.5414 317.3561 -15629.8531 -15621.3273 312.4738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86900 WRITING COORDINATES TO DCD FILE AT STEP 86900 WRITING COORDINATES TO RESTART FILE AT STEP 86900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86950 0 0 0 0 0 0 0 0 0 GPRESSURE: 86950 0 0 0 0 0 0 0 0 0 PRESSAVG: 86950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86950 0 0 0 0 0 0 0 0 0 ENERGY: 86950 245.9413 734.9491 302.2790 47.3020 -23057.2767 1760.0087 7.7403 0.0000 4281.7391 -15677.3169 308.5592 -15660.8531 -15652.8229 312.7912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86950 WRITING COORDINATES TO DCD FILE AT STEP 86950 WRITING COORDINATES TO RESTART FILE AT STEP 86950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87000 0 0 0 0 0 0 0 0 0 GPRESSURE: 87000 0 0 0 0 0 0 0 0 0 PRESSAVG: 87000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87000 0 0 0 0 0 0 0 0 0 TIMING: 87000 CPU: 8382.81, 0.0960734/step Wall: 8597.7, 0.098353/step, 0.355164 hours remaining, 25544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 87000 250.0100 741.1702 293.3045 39.3950 -22997.1772 1666.3253 7.5659 0.0000 4383.6022 -15615.8041 315.8999 -15596.8285 -15599.7135 313.2436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE AT STEP 87000 WRITING COORDINATES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87050 0 0 0 0 0 0 0 0 0 GPRESSURE: 87050 0 0 0 0 0 0 0 0 0 PRESSAVG: 87050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87050 0 0 0 0 0 0 0 0 0 ENERGY: 87050 229.5382 727.3775 309.0715 39.9956 -22986.4912 1689.1722 5.7128 0.0000 4280.9153 -15704.7081 308.4999 -15684.5604 -15690.6161 311.4638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87050 WRITING COORDINATES TO DCD FILE AT STEP 87050 WRITING COORDINATES TO RESTART FILE AT STEP 87050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87100 0 0 0 0 0 0 0 0 0 GPRESSURE: 87100 0 0 0 0 0 0 0 0 0 PRESSAVG: 87100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87100 0 0 0 0 0 0 0 0 0 ENERGY: 87100 231.5124 718.0118 302.7959 49.0498 -22945.7865 1622.8225 4.6592 0.0000 4282.6744 -15734.2606 308.6266 -15716.3238 -15714.2192 310.1642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87100 WRITING COORDINATES TO DCD FILE AT STEP 87100 WRITING COORDINATES TO RESTART FILE AT STEP 87100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87150 0 0 0 0 0 0 0 0 0 GPRESSURE: 87150 0 0 0 0 0 0 0 0 0 PRESSAVG: 87150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87150 0 0 0 0 0 0 0 0 0 ENERGY: 87150 255.0701 699.2552 283.6407 46.5237 -22970.2569 1679.8469 5.7648 0.0000 4226.4304 -15773.7251 304.5735 -15754.7804 -15755.6265 309.4854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87150 WRITING COORDINATES TO DCD FILE AT STEP 87150 WRITING COORDINATES TO RESTART FILE AT STEP 87150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87200 0 0 0 0 0 0 0 0 0 GPRESSURE: 87200 0 0 0 0 0 0 0 0 0 PRESSAVG: 87200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87200 0 0 0 0 0 0 0 0 0 ENERGY: 87200 236.8154 710.6596 288.5603 39.6721 -22821.7158 1610.9727 1.1457 0.0000 4226.0111 -15707.8789 304.5433 -15690.3962 -15687.1687 306.8460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87200 WRITING COORDINATES TO DCD FILE AT STEP 87200 WRITING COORDINATES TO RESTART FILE AT STEP 87200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87250 0 0 0 0 0 0 0 0 0 GPRESSURE: 87250 0 0 0 0 0 0 0 0 0 PRESSAVG: 87250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87250 0 0 0 0 0 0 0 0 0 ENERGY: 87250 244.2120 742.9725 297.2670 51.4511 -23009.6311 1650.4842 3.3125 0.0000 4416.3045 -15603.6273 318.2566 -15586.4234 -15581.7957 311.8894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87250 WRITING COORDINATES TO DCD FILE AT STEP 87250 WRITING COORDINATES TO RESTART FILE AT STEP 87250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87300 0 0 0 0 0 0 0 0 0 GPRESSURE: 87300 0 0 0 0 0 0 0 0 0 PRESSAVG: 87300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87300 0 0 0 0 0 0 0 0 0 ENERGY: 87300 232.1430 710.8266 293.5483 50.6848 -22870.0203 1598.5645 2.0630 0.0000 4274.3384 -15707.8517 308.0259 -15689.1686 -15687.4745 312.4472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87300 WRITING COORDINATES TO DCD FILE AT STEP 87300 WRITING COORDINATES TO RESTART FILE AT STEP 87300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87350 0 0 0 0 0 0 0 0 0 GPRESSURE: 87350 0 0 0 0 0 0 0 0 0 PRESSAVG: 87350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87350 0 0 0 0 0 0 0 0 0 ENERGY: 87350 237.6894 721.9291 294.3580 38.4489 -22949.6815 1684.6077 4.2462 0.0000 4289.1373 -15679.2649 309.0924 -15661.1294 -15659.2580 309.5109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87350 WRITING COORDINATES TO DCD FILE AT STEP 87350 WRITING COORDINATES TO RESTART FILE AT STEP 87350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87400 0 0 0 0 0 0 0 0 0 GPRESSURE: 87400 0 0 0 0 0 0 0 0 0 PRESSAVG: 87400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87400 0 0 0 0 0 0 0 0 0 ENERGY: 87400 254.8786 711.5138 305.3958 41.6273 -22972.0975 1660.6897 3.5061 0.0000 4310.5613 -15683.9249 310.6363 -15664.9219 -15666.8372 311.7105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87400 WRITING COORDINATES TO DCD FILE AT STEP 87400 WRITING COORDINATES TO RESTART FILE AT STEP 87400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87450 0 0 0 0 0 0 0 0 0 GPRESSURE: 87450 0 0 0 0 0 0 0 0 0 PRESSAVG: 87450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87450 0 0 0 0 0 0 0 0 0 ENERGY: 87450 224.6863 742.6881 296.7654 39.5470 -22958.3239 1613.1060 4.4005 0.0000 4336.5544 -15700.5762 312.5094 -15686.0477 -15671.9851 310.5374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87450 WRITING COORDINATES TO DCD FILE AT STEP 87450 WRITING COORDINATES TO RESTART FILE AT STEP 87450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87500 0 0 0 0 0 0 0 0 0 GPRESSURE: 87500 0 0 0 0 0 0 0 0 0 PRESSAVG: 87500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87500 0 0 0 0 0 0 0 0 0 TIMING: 87500 CPU: 8430.93, 0.0962414/step Wall: 8646.93, 0.0984576/step, 0.341867 hours remaining, 25544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 87500 269.3717 717.1392 310.0586 41.0522 -22937.0457 1568.7531 6.5594 0.0000 4323.7083 -15700.4031 311.5837 -15680.2495 -15686.3141 310.7179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87500 WRITING COORDINATES TO DCD FILE AT STEP 87500 WRITING COORDINATES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87550 0 0 0 0 0 0 0 0 0 GPRESSURE: 87550 0 0 0 0 0 0 0 0 0 PRESSAVG: 87550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87550 0 0 0 0 0 0 0 0 0 ENERGY: 87550 233.4446 728.6125 301.8401 44.9892 -22854.3772 1540.3732 2.1033 0.0000 4371.7641 -15631.2503 315.0468 -15612.5753 -15615.6803 308.8404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87550 WRITING COORDINATES TO DCD FILE AT STEP 87550 WRITING COORDINATES TO RESTART FILE AT STEP 87550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87600 0 0 0 0 0 0 0 0 0 GPRESSURE: 87600 0 0 0 0 0 0 0 0 0 PRESSAVG: 87600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87600 0 0 0 0 0 0 0 0 0 ENERGY: 87600 238.4678 716.1342 302.3161 41.6692 -22872.2218 1614.6044 5.3652 0.0000 4288.6932 -15664.9717 309.0604 -15647.5229 -15644.2041 310.1824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87600 WRITING COORDINATES TO DCD FILE AT STEP 87600 WRITING COORDINATES TO RESTART FILE AT STEP 87600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87650 0 0 0 0 0 0 0 0 0 GPRESSURE: 87650 0 0 0 0 0 0 0 0 0 PRESSAVG: 87650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87650 0 0 0 0 0 0 0 0 0 ENERGY: 87650 227.2158 690.7564 293.4158 43.9483 -22769.8700 1548.7048 1.8020 0.0000 4278.2599 -15685.7669 308.3085 -15666.3655 -15670.1127 308.7480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87650 WRITING COORDINATES TO DCD FILE AT STEP 87650 WRITING COORDINATES TO RESTART FILE AT STEP 87650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87700 0 0 0 0 0 0 0 0 0 GPRESSURE: 87700 0 0 0 0 0 0 0 0 0 PRESSAVG: 87700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87700 0 0 0 0 0 0 0 0 0 ENERGY: 87700 244.9322 696.5343 303.6692 53.0494 -22857.1789 1598.9681 3.4350 0.0000 4261.7916 -15694.7991 307.1217 -15675.4427 -15678.4090 311.5641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87700 WRITING COORDINATES TO DCD FILE AT STEP 87700 WRITING COORDINATES TO RESTART FILE AT STEP 87700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87750 0 0 0 0 0 0 0 0 0 GPRESSURE: 87750 0 0 0 0 0 0 0 0 0 PRESSAVG: 87750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87750 0 0 0 0 0 0 0 0 0 ENERGY: 87750 243.8417 701.3643 305.2734 48.9289 -22924.4944 1655.3757 3.6739 0.0000 4342.4566 -15623.5800 312.9348 -15603.9576 -15609.4470 313.2399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87750 WRITING COORDINATES TO DCD FILE AT STEP 87750 WRITING COORDINATES TO RESTART FILE AT STEP 87750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87800 0 0 0 0 0 0 0 0 0 GPRESSURE: 87800 0 0 0 0 0 0 0 0 0 PRESSAVG: 87800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87800 0 0 0 0 0 0 0 0 0 ENERGY: 87800 236.4948 731.5985 301.3823 43.8515 -22964.5525 1632.2735 7.6569 0.0000 4389.9893 -15621.3058 316.3602 -15602.1967 -15605.5249 312.7692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87800 WRITING COORDINATES TO DCD FILE AT STEP 87800 WRITING COORDINATES TO RESTART FILE AT STEP 87800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87850 0 0 0 0 0 0 0 0 0 GPRESSURE: 87850 0 0 0 0 0 0 0 0 0 PRESSAVG: 87850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87850 0 0 0 0 0 0 0 0 0 ENERGY: 87850 224.7823 713.2094 295.7984 48.5626 -22947.7629 1695.0322 5.2964 0.0000 4400.8526 -15564.2291 317.1430 -15547.1037 -15542.4406 314.6541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87850 WRITING COORDINATES TO DCD FILE AT STEP 87850 WRITING COORDINATES TO RESTART FILE AT STEP 87850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87900 0 0 0 0 0 0 0 0 0 GPRESSURE: 87900 0 0 0 0 0 0 0 0 0 PRESSAVG: 87900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87900 0 0 0 0 0 0 0 0 0 ENERGY: 87900 232.6347 712.3056 309.5852 42.3788 -22917.4446 1658.4357 6.0968 0.0000 4335.8763 -15620.1315 312.4606 -15601.5861 -15601.0161 313.5388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87900 WRITING COORDINATES TO DCD FILE AT STEP 87900 WRITING COORDINATES TO RESTART FILE AT STEP 87900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87950 0 0 0 0 0 0 0 0 0 GPRESSURE: 87950 0 0 0 0 0 0 0 0 0 PRESSAVG: 87950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87950 0 0 0 0 0 0 0 0 0 ENERGY: 87950 246.1394 712.6949 306.6234 42.7017 -22832.4813 1543.1572 2.4248 0.0000 4341.8710 -15636.8690 312.8926 -15619.5255 -15615.7277 310.8659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87950 WRITING COORDINATES TO DCD FILE AT STEP 87950 WRITING COORDINATES TO RESTART FILE AT STEP 87950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88000 0 0 0 0 0 0 0 0 0 GPRESSURE: 88000 0 0 0 0 0 0 0 0 0 PRESSAVG: 88000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88000 0 0 0 0 0 0 0 0 0 TIMING: 88000 CPU: 8478.97, 0.0960914/step Wall: 8696.17, 0.0984859/step, 0.328286 hours remaining, 25544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 88000 229.4210 731.8146 297.1359 40.3764 -22838.3577 1564.5882 5.1114 0.0000 4271.7533 -15698.1570 307.8396 -15678.3575 -15684.7434 308.1055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 WRITING COORDINATES TO DCD FILE AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88050 0 0 0 0 0 0 0 0 0 GPRESSURE: 88050 0 0 0 0 0 0 0 0 0 PRESSAVG: 88050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88050 0 0 0 0 0 0 0 0 0 ENERGY: 88050 239.2520 751.2004 317.8821 41.3130 -22969.5610 1645.6989 2.6694 0.0000 4196.8069 -15774.7382 302.4387 -15754.8706 -15760.3582 307.5930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88050 WRITING COORDINATES TO DCD FILE AT STEP 88050 WRITING COORDINATES TO RESTART FILE AT STEP 88050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88100 0 0 0 0 0 0 0 0 0 GPRESSURE: 88100 0 0 0 0 0 0 0 0 0 PRESSAVG: 88100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88100 0 0 0 0 0 0 0 0 0 ENERGY: 88100 233.7806 717.3064 304.1235 45.6030 -23047.1848 1644.1724 2.9032 0.0000 4293.4052 -15805.8905 309.3999 -15786.0928 -15793.3119 305.0744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88100 WRITING COORDINATES TO DCD FILE AT STEP 88100 WRITING COORDINATES TO RESTART FILE AT STEP 88100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88150 0 0 0 0 0 0 0 0 0 GPRESSURE: 88150 0 0 0 0 0 0 0 0 0 PRESSAVG: 88150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88150 0 0 0 0 0 0 0 0 0 ENERGY: 88150 239.6794 702.7405 300.2115 43.9657 -22950.9691 1637.1034 1.5205 0.0000 4286.0346 -15739.7135 308.8688 -15722.5930 -15720.6841 306.0770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88150 WRITING COORDINATES TO DCD FILE AT STEP 88150 WRITING COORDINATES TO RESTART FILE AT STEP 88150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88200 0 0 0 0 0 0 0 0 0 GPRESSURE: 88200 0 0 0 0 0 0 0 0 0 PRESSAVG: 88200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88200 0 0 0 0 0 0 0 0 0 ENERGY: 88200 220.3271 709.5706 305.8611 44.8863 -23078.9767 1648.6729 4.0706 0.0000 4419.5010 -15726.0870 318.4869 -15707.1753 -15711.7936 310.3282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88200 WRITING COORDINATES TO DCD FILE AT STEP 88200 WRITING COORDINATES TO RESTART FILE AT STEP 88200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88250 0 0 0 0 0 0 0 0 0 GPRESSURE: 88250 0 0 0 0 0 0 0 0 0 PRESSAVG: 88250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88250 0 0 0 0 0 0 0 0 0 ENERGY: 88250 239.0868 711.7236 312.8033 37.6536 -23118.3725 1709.4371 4.6236 0.0000 4332.2171 -15770.8274 312.1969 -15753.4810 -15751.9272 310.4479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88250 WRITING COORDINATES TO DCD FILE AT STEP 88250 WRITING COORDINATES TO RESTART FILE AT STEP 88250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88300 0 0 0 0 0 0 0 0 0 GPRESSURE: 88300 0 0 0 0 0 0 0 0 0 PRESSAVG: 88300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88300 0 0 0 0 0 0 0 0 0 ENERGY: 88300 221.0123 710.4219 319.9817 44.1867 -23018.5703 1626.0154 8.7066 0.0000 4361.1382 -15727.1077 314.2810 -15710.1736 -15706.6430 312.4108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88300 WRITING COORDINATES TO DCD FILE AT STEP 88300 WRITING COORDINATES TO RESTART FILE AT STEP 88300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88350 0 0 0 0 0 0 0 0 0 GPRESSURE: 88350 0 0 0 0 0 0 0 0 0 PRESSAVG: 88350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88350 0 0 0 0 0 0 0 0 0 ENERGY: 88350 244.3119 707.2729 308.4010 43.8301 -23130.3357 1730.6661 5.6444 0.0000 4331.3395 -15758.8697 312.1336 -15742.4600 -15736.3071 312.9397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88350 WRITING COORDINATES TO DCD FILE AT STEP 88350 WRITING COORDINATES TO RESTART FILE AT STEP 88350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88400 0 0 0 0 0 0 0 0 0 GPRESSURE: 88400 0 0 0 0 0 0 0 0 0 PRESSAVG: 88400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88400 0 0 0 0 0 0 0 0 0 ENERGY: 88400 248.9345 758.2078 304.0118 32.0414 -23051.0295 1637.8560 4.8121 0.0000 4307.3834 -15757.7826 310.4073 -15736.7974 -15746.3171 311.8909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88400 WRITING COORDINATES TO DCD FILE AT STEP 88400 WRITING COORDINATES TO RESTART FILE AT STEP 88400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88450 0 0 0 0 0 0 0 0 0 GPRESSURE: 88450 0 0 0 0 0 0 0 0 0 PRESSAVG: 88450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88450 0 0 0 0 0 0 0 0 0 ENERGY: 88450 218.1647 763.7793 305.2964 49.4083 -23001.3210 1608.8940 2.4205 0.0000 4294.0773 -15759.2806 309.4484 -15742.4556 -15736.7735 310.8834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88450 WRITING COORDINATES TO DCD FILE AT STEP 88450 WRITING COORDINATES TO RESTART FILE AT STEP 88450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88500 0 0 0 0 0 0 0 0 0 GPRESSURE: 88500 0 0 0 0 0 0 0 0 0 PRESSAVG: 88500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88500 0 0 0 0 0 0 0 0 0 TIMING: 88500 CPU: 8527.29, 0.0966333/step Wall: 8746.14, 0.099936/step, 0.31924 hours remaining, 25544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 88500 237.5560 669.3005 308.2280 44.4607 -23062.3247 1683.1567 3.0144 0.0000 4316.1581 -15800.4504 311.0396 -15783.0360 -15780.4272 307.9150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88500 WRITING COORDINATES TO DCD FILE AT STEP 88500 WRITING COORDINATES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88550 0 0 0 0 0 0 0 0 0 GPRESSURE: 88550 0 0 0 0 0 0 0 0 0 PRESSAVG: 88550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88550 0 0 0 0 0 0 0 0 0 ENERGY: 88550 245.5739 714.0187 304.7895 40.6447 -23025.6506 1645.5649 2.8385 0.0000 4256.9099 -15815.3104 306.7699 -15797.2984 -15796.6232 309.6648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88550 WRITING COORDINATES TO DCD FILE AT STEP 88550 WRITING COORDINATES TO RESTART FILE AT STEP 88550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88600 0 0 0 0 0 0 0 0 0 GPRESSURE: 88600 0 0 0 0 0 0 0 0 0 PRESSAVG: 88600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88600 0 0 0 0 0 0 0 0 0 ENERGY: 88600 229.5438 697.1926 306.3177 35.6969 -23076.2718 1703.0496 3.9066 0.0000 4265.1022 -15835.4623 307.3603 -15818.7580 -15813.3348 307.1666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88600 WRITING COORDINATES TO DCD FILE AT STEP 88600 WRITING COORDINATES TO RESTART FILE AT STEP 88600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88650 0 0 0 0 0 0 0 0 0 GPRESSURE: 88650 0 0 0 0 0 0 0 0 0 PRESSAVG: 88650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88650 0 0 0 0 0 0 0 0 0 ENERGY: 88650 239.2699 676.7431 299.0184 37.8125 -23019.0281 1602.8688 1.8321 0.0000 4329.5244 -15831.9589 312.0028 -15814.6080 -15813.6269 307.4487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88650 WRITING COORDINATES TO DCD FILE AT STEP 88650 WRITING COORDINATES TO RESTART FILE AT STEP 88650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88700 0 0 0 0 0 0 0 0 0 GPRESSURE: 88700 0 0 0 0 0 0 0 0 0 PRESSAVG: 88700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88700 0 0 0 0 0 0 0 0 0 ENERGY: 88700 230.8240 714.3984 307.7771 43.8433 -23206.3158 1766.2544 1.4911 0.0000 4360.7305 -15780.9970 314.2517 -15762.4162 -15764.9606 309.8161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88700 WRITING COORDINATES TO DCD FILE AT STEP 88700 WRITING COORDINATES TO RESTART FILE AT STEP 88700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88750 0 0 0 0 0 0 0 0 0 GPRESSURE: 88750 0 0 0 0 0 0 0 0 0 PRESSAVG: 88750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88750 0 0 0 0 0 0 0 0 0 ENERGY: 88750 247.2289 730.5411 306.3642 39.7724 -23066.9982 1611.1200 7.4275 0.0000 4320.7049 -15803.8393 311.3673 -15784.9082 -15788.1104 311.0765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88750 WRITING COORDINATES TO DCD FILE AT STEP 88750 WRITING COORDINATES TO RESTART FILE AT STEP 88750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88800 0 0 0 0 0 0 0 0 0 GPRESSURE: 88800 0 0 0 0 0 0 0 0 0 PRESSAVG: 88800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88800 0 0 0 0 0 0 0 0 0 ENERGY: 88800 230.0261 715.0109 276.2446 42.4631 -23049.7997 1683.2779 8.5481 0.0000 4326.9411 -15767.2878 311.8167 -15748.7118 -15751.7581 309.2084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88800 WRITING COORDINATES TO DCD FILE AT STEP 88800 WRITING COORDINATES TO RESTART FILE AT STEP 88800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88850 0 0 0 0 0 0 0 0 0 GPRESSURE: 88850 0 0 0 0 0 0 0 0 0 PRESSAVG: 88850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88850 0 0 0 0 0 0 0 0 0 ENERGY: 88850 234.5737 714.7749 298.1779 54.2668 -23069.7868 1721.8985 3.5184 0.0000 4264.1453 -15778.4313 307.2914 -15760.5525 -15759.2242 309.6689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88850 WRITING COORDINATES TO DCD FILE AT STEP 88850 WRITING COORDINATES TO RESTART FILE AT STEP 88850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88900 0 0 0 0 0 0 0 0 0 GPRESSURE: 88900 0 0 0 0 0 0 0 0 0 PRESSAVG: 88900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88900 0 0 0 0 0 0 0 0 0 ENERGY: 88900 215.6133 731.9691 306.3077 39.1792 -23092.5721 1704.9899 5.9921 0.0000 4328.9757 -15759.5452 311.9633 -15742.6932 -15737.9700 308.0954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88900 WRITING COORDINATES TO DCD FILE AT STEP 88900 WRITING COORDINATES TO RESTART FILE AT STEP 88900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88950 0 0 0 0 0 0 0 0 0 GPRESSURE: 88950 0 0 0 0 0 0 0 0 0 PRESSAVG: 88950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88950 0 0 0 0 0 0 0 0 0 ENERGY: 88950 226.2090 727.5612 303.8554 44.5480 -23108.7888 1719.5892 3.9814 0.0000 4305.8784 -15777.1662 310.2988 -15758.6344 -15759.8725 311.0433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88950 WRITING COORDINATES TO DCD FILE AT STEP 88950 WRITING COORDINATES TO RESTART FILE AT STEP 88950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89000 0 0 0 0 0 0 0 0 0 GPRESSURE: 89000 0 0 0 0 0 0 0 0 0 PRESSAVG: 89000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89000 0 0 0 0 0 0 0 0 0 TIMING: 89000 CPU: 8575.52, 0.0964593/step Wall: 8795.46, 0.0986362/step, 0.301388 hours remaining, 25544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 89000 225.7458 704.0938 304.9876 42.7846 -23171.8674 1741.2073 1.3758 0.0000 4259.2529 -15892.4197 306.9388 -15872.6785 -15878.0263 310.1844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89050 0 0 0 0 0 0 0 0 0 GPRESSURE: 89050 0 0 0 0 0 0 0 0 0 PRESSAVG: 89050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89050 0 0 0 0 0 0 0 0 0 ENERGY: 89050 249.0628 725.4092 290.3610 36.3084 -23131.3475 1772.0614 5.0991 0.0000 4253.8283 -15799.2173 306.5479 -15781.0081 -15782.7812 307.3788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89050 WRITING COORDINATES TO DCD FILE AT STEP 89050 WRITING COORDINATES TO RESTART FILE AT STEP 89050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89100 0 0 0 0 0 0 0 0 0 GPRESSURE: 89100 0 0 0 0 0 0 0 0 0 PRESSAVG: 89100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89100 0 0 0 0 0 0 0 0 0 ENERGY: 89100 261.2966 707.0220 305.4873 46.1904 -23014.0739 1639.8956 4.2313 0.0000 4265.8087 -15784.1420 307.4112 -15767.0301 -15763.6083 307.5746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89100 WRITING COORDINATES TO DCD FILE AT STEP 89100 WRITING COORDINATES TO RESTART FILE AT STEP 89100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89150 0 0 0 0 0 0 0 0 0 GPRESSURE: 89150 0 0 0 0 0 0 0 0 0 PRESSAVG: 89150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89150 0 0 0 0 0 0 0 0 0 ENERGY: 89150 225.9597 708.9559 294.6183 38.8482 -23074.5360 1681.0714 3.7980 0.0000 4282.8671 -15838.4173 308.6405 -15819.0727 -15823.2776 308.1344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89150 WRITING COORDINATES TO DCD FILE AT STEP 89150 WRITING COORDINATES TO RESTART FILE AT STEP 89150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89200 0 0 0 0 0 0 0 0 0 GPRESSURE: 89200 0 0 0 0 0 0 0 0 0 PRESSAVG: 89200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89200 0 0 0 0 0 0 0 0 0 ENERGY: 89200 240.2918 740.5160 320.0426 42.3847 -23077.6279 1684.3552 4.2296 0.0000 4239.6853 -15806.1226 305.5287 -15787.8679 -15789.9372 307.5384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89200 WRITING COORDINATES TO DCD FILE AT STEP 89200 WRITING COORDINATES TO RESTART FILE AT STEP 89200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89250 0 0 0 0 0 0 0 0 0 GPRESSURE: 89250 0 0 0 0 0 0 0 0 0 PRESSAVG: 89250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89250 0 0 0 0 0 0 0 0 0 ENERGY: 89250 229.3530 714.2348 301.0990 43.5030 -22975.3271 1586.3418 2.8361 0.0000 4288.8481 -15809.1113 309.0715 -15789.9805 -15794.4045 307.3381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89250 WRITING COORDINATES TO DCD FILE AT STEP 89250 WRITING COORDINATES TO RESTART FILE AT STEP 89250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89300 0 0 0 0 0 0 0 0 0 GPRESSURE: 89300 0 0 0 0 0 0 0 0 0 PRESSAVG: 89300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89300 0 0 0 0 0 0 0 0 0 ENERGY: 89300 237.3708 732.6523 298.3292 37.8101 -22905.9180 1548.0509 3.0266 0.0000 4250.4088 -15798.2693 306.3014 -15781.6178 -15776.2044 306.8659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89300 WRITING COORDINATES TO DCD FILE AT STEP 89300 WRITING COORDINATES TO RESTART FILE AT STEP 89300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89350 0 0 0 0 0 0 0 0 0 GPRESSURE: 89350 0 0 0 0 0 0 0 0 0 PRESSAVG: 89350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89350 0 0 0 0 0 0 0 0 0 ENERGY: 89350 223.4457 747.8609 311.6877 44.5658 -23083.9395 1646.3483 4.5294 0.0000 4271.8923 -15833.6094 307.8496 -15812.0654 -15824.4753 307.1882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89350 WRITING COORDINATES TO DCD FILE AT STEP 89350 WRITING COORDINATES TO RESTART FILE AT STEP 89350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89400 0 0 0 0 0 0 0 0 0 GPRESSURE: 89400 0 0 0 0 0 0 0 0 0 PRESSAVG: 89400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89400 0 0 0 0 0 0 0 0 0 ENERGY: 89400 274.3282 706.4823 315.6559 40.4454 -23091.1754 1665.8522 5.7464 0.0000 4318.5126 -15764.1525 311.2093 -15746.0905 -15745.1267 311.3887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89400 WRITING COORDINATES TO DCD FILE AT STEP 89400 WRITING COORDINATES TO RESTART FILE AT STEP 89400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89450 0 0 0 0 0 0 0 0 0 GPRESSURE: 89450 0 0 0 0 0 0 0 0 0 PRESSAVG: 89450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89450 0 0 0 0 0 0 0 0 0 ENERGY: 89450 274.1011 707.9091 310.7905 39.2619 -22964.9702 1588.5579 7.4119 0.0000 4269.7623 -15767.1756 307.6961 -15748.7058 -15747.5795 310.5259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89450 WRITING COORDINATES TO DCD FILE AT STEP 89450 WRITING COORDINATES TO RESTART FILE AT STEP 89450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89500 0 0 0 0 0 0 0 0 0 GPRESSURE: 89500 0 0 0 0 0 0 0 0 0 PRESSAVG: 89500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89500 0 0 0 0 0 0 0 0 0 TIMING: 89500 CPU: 8623.52, 0.0960034/step Wall: 8844.56, 0.0982068/step, 0.286437 hours remaining, 25544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 89500 226.7385 757.8840 309.4379 43.5655 -23082.2116 1657.5750 3.1659 0.0000 4287.8462 -15795.9986 308.9993 -15777.9030 -15776.3694 309.8767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 WRITING COORDINATES TO DCD FILE AT STEP 89500 WRITING COORDINATES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89550 0 0 0 0 0 0 0 0 0 GPRESSURE: 89550 0 0 0 0 0 0 0 0 0 PRESSAVG: 89550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89550 0 0 0 0 0 0 0 0 0 ENERGY: 89550 239.4745 719.9676 323.3348 40.1671 -23044.1114 1570.3198 10.4121 0.0000 4302.8170 -15837.6186 310.0782 -15819.4706 -15819.5473 307.5138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89550 WRITING COORDINATES TO DCD FILE AT STEP 89550 WRITING COORDINATES TO RESTART FILE AT STEP 89550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89600 0 0 0 0 0 0 0 0 0 GPRESSURE: 89600 0 0 0 0 0 0 0 0 0 PRESSAVG: 89600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89600 0 0 0 0 0 0 0 0 0 ENERGY: 89600 230.1116 720.0175 318.1298 50.8235 -22996.6147 1614.7579 4.7666 0.0000 4205.2780 -15852.7299 303.0491 -15833.9498 -15836.4127 306.9881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89600 WRITING COORDINATES TO DCD FILE AT STEP 89600 WRITING COORDINATES TO RESTART FILE AT STEP 89600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89650 0 0 0 0 0 0 0 0 0 GPRESSURE: 89650 0 0 0 0 0 0 0 0 0 PRESSAVG: 89650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89650 0 0 0 0 0 0 0 0 0 ENERGY: 89650 256.0980 672.7110 314.9977 45.0319 -23054.4881 1699.3349 7.2270 0.0000 4203.3519 -15855.7356 302.9103 -15836.4970 -15841.3333 306.0995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89650 WRITING COORDINATES TO DCD FILE AT STEP 89650 WRITING COORDINATES TO RESTART FILE AT STEP 89650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89700 0 0 0 0 0 0 0 0 0 GPRESSURE: 89700 0 0 0 0 0 0 0 0 0 PRESSAVG: 89700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89700 0 0 0 0 0 0 0 0 0 ENERGY: 89700 235.8491 743.1345 337.6335 42.4421 -23097.2511 1650.2523 2.1429 0.0000 4234.1773 -15851.6195 305.1317 -15832.7010 -15834.0379 307.2225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89700 WRITING COORDINATES TO DCD FILE AT STEP 89700 WRITING COORDINATES TO RESTART FILE AT STEP 89700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89750 0 0 0 0 0 0 0 0 0 GPRESSURE: 89750 0 0 0 0 0 0 0 0 0 PRESSAVG: 89750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89750 0 0 0 0 0 0 0 0 0 ENERGY: 89750 262.7573 718.3749 320.4487 45.4293 -23166.0108 1720.3827 1.8970 0.0000 4213.7060 -15883.0149 303.6565 -15863.7339 -15866.0293 305.9056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89750 WRITING COORDINATES TO DCD FILE AT STEP 89750 WRITING COORDINATES TO RESTART FILE AT STEP 89750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89800 0 0 0 0 0 0 0 0 0 GPRESSURE: 89800 0 0 0 0 0 0 0 0 0 PRESSAVG: 89800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89800 0 0 0 0 0 0 0 0 0 ENERGY: 89800 225.4257 742.9568 314.3562 38.2251 -23148.9357 1719.9168 2.7509 0.0000 4292.0938 -15813.2105 309.3054 -15794.9899 -15794.7014 307.4968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89800 WRITING COORDINATES TO DCD FILE AT STEP 89800 WRITING COORDINATES TO RESTART FILE AT STEP 89800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89850 0 0 0 0 0 0 0 0 0 GPRESSURE: 89850 0 0 0 0 0 0 0 0 0 PRESSAVG: 89850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89850 0 0 0 0 0 0 0 0 0 ENERGY: 89850 238.9103 719.4571 299.1583 48.0197 -23091.9920 1664.3856 3.7769 0.0000 4206.0369 -15912.2471 303.1038 -15891.6762 -15899.4277 307.2735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89850 WRITING COORDINATES TO DCD FILE AT STEP 89850 WRITING COORDINATES TO RESTART FILE AT STEP 89850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89900 0 0 0 0 0 0 0 0 0 GPRESSURE: 89900 0 0 0 0 0 0 0 0 0 PRESSAVG: 89900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89900 0 0 0 0 0 0 0 0 0 ENERGY: 89900 233.5626 736.6433 311.2170 42.8319 -23176.3150 1691.2147 3.5296 0.0000 4290.3887 -15866.9271 309.1826 -15849.3063 -15847.5212 305.0880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89900 WRITING COORDINATES TO DCD FILE AT STEP 89900 WRITING COORDINATES TO RESTART FILE AT STEP 89900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89950 0 0 0 0 0 0 0 0 0 GPRESSURE: 89950 0 0 0 0 0 0 0 0 0 PRESSAVG: 89950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89950 0 0 0 0 0 0 0 0 0 ENERGY: 89950 247.6389 758.3289 314.6736 44.0703 -23089.1735 1649.1177 3.8107 0.0000 4307.0614 -15764.4720 310.3841 -15746.7360 -15745.3998 305.6160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89950 WRITING COORDINATES TO DCD FILE AT STEP 89950 WRITING COORDINATES TO RESTART FILE AT STEP 89950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90000 0 0 0 0 0 0 0 0 0 GPRESSURE: 90000 0 0 0 0 0 0 0 0 0 PRESSAVG: 90000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90000 0 0 0 0 0 0 0 0 0 TIMING: 90000 CPU: 8671.5, 0.0959514/step Wall: 8893.74, 0.0983512/step, 0.273198 hours remaining, 25544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 90000 258.3291 714.7553 314.8015 41.4438 -23211.6253 1782.6647 3.6764 0.0000 4293.5598 -15802.3946 309.4111 -15784.5712 -15781.8466 311.4960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90050 0 0 0 0 0 0 0 0 0 GPRESSURE: 90050 0 0 0 0 0 0 0 0 0 PRESSAVG: 90050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90050 0 0 0 0 0 0 0 0 0 ENERGY: 90050 236.6778 719.1404 314.7167 46.7342 -23080.2528 1673.5281 4.2740 0.0000 4240.0861 -15845.0955 305.5576 -15827.4400 -15824.7895 309.8678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90050 WRITING COORDINATES TO DCD FILE AT STEP 90050 WRITING COORDINATES TO RESTART FILE AT STEP 90050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90100 0 0 0 0 0 0 0 0 0 GPRESSURE: 90100 0 0 0 0 0 0 0 0 0 PRESSAVG: 90100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90100 0 0 0 0 0 0 0 0 0 ENERGY: 90100 236.2652 764.0887 323.5718 42.2524 -23027.0057 1644.6808 3.8275 0.0000 4243.4538 -15768.8654 305.8002 -15751.6087 -15748.7676 307.7755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90100 WRITING COORDINATES TO DCD FILE AT STEP 90100 WRITING COORDINATES TO RESTART FILE AT STEP 90100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90150 0 0 0 0 0 0 0 0 0 GPRESSURE: 90150 0 0 0 0 0 0 0 0 0 PRESSAVG: 90150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90150 0 0 0 0 0 0 0 0 0 ENERGY: 90150 265.1440 727.9089 307.7809 40.4431 -23037.3081 1623.7383 8.4435 0.0000 4240.1367 -15823.7127 305.5612 -15804.6375 -15806.3579 307.7981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90150 WRITING COORDINATES TO DCD FILE AT STEP 90150 WRITING COORDINATES TO RESTART FILE AT STEP 90150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90200 0 0 0 0 0 0 0 0 0 GPRESSURE: 90200 0 0 0 0 0 0 0 0 0 PRESSAVG: 90200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90200 0 0 0 0 0 0 0 0 0 ENERGY: 90200 247.0005 740.2948 310.2906 42.7984 -23099.1600 1693.8448 6.1712 0.0000 4212.7920 -15845.9676 303.5906 -15827.1765 -15828.6717 304.0056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90200 WRITING COORDINATES TO DCD FILE AT STEP 90200 WRITING COORDINATES TO RESTART FILE AT STEP 90200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90250 0 0 0 0 0 0 0 0 0 GPRESSURE: 90250 0 0 0 0 0 0 0 0 0 PRESSAVG: 90250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90250 0 0 0 0 0 0 0 0 0 ENERGY: 90250 232.2959 723.5711 320.6252 47.1743 -23070.4307 1642.0928 10.1739 0.0000 4212.8919 -15881.6055 303.5978 -15862.6856 -15865.3453 303.2451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90250 WRITING COORDINATES TO DCD FILE AT STEP 90250 WRITING COORDINATES TO RESTART FILE AT STEP 90250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90300 0 0 0 0 0 0 0 0 0 GPRESSURE: 90300 0 0 0 0 0 0 0 0 0 PRESSAVG: 90300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90300 0 0 0 0 0 0 0 0 0 ENERGY: 90300 220.5930 728.4732 329.5357 38.7291 -23087.9089 1691.6970 3.4448 0.0000 4200.2502 -15875.1860 302.6868 -15858.1036 -15853.5929 305.3485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90300 WRITING COORDINATES TO DCD FILE AT STEP 90300 WRITING COORDINATES TO RESTART FILE AT STEP 90300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90350 0 0 0 0 0 0 0 0 0 GPRESSURE: 90350 0 0 0 0 0 0 0 0 0 PRESSAVG: 90350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90350 0 0 0 0 0 0 0 0 0 ENERGY: 90350 219.2796 724.6764 327.0650 40.3314 -23139.3474 1744.8673 8.0769 0.0000 4272.3083 -15802.7424 307.8796 -15783.4386 -15786.5454 308.2771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90350 WRITING COORDINATES TO DCD FILE AT STEP 90350 WRITING COORDINATES TO RESTART FILE AT STEP 90350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90400 0 0 0 0 0 0 0 0 0 GPRESSURE: 90400 0 0 0 0 0 0 0 0 0 PRESSAVG: 90400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90400 0 0 0 0 0 0 0 0 0 ENERGY: 90400 227.7161 696.5319 304.7167 40.5175 -22904.1812 1578.9996 8.3407 0.0000 4277.4684 -15769.8904 308.2515 -15751.6206 -15749.7576 309.1249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90400 WRITING COORDINATES TO DCD FILE AT STEP 90400 WRITING COORDINATES TO RESTART FILE AT STEP 90400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90450 0 0 0 0 0 0 0 0 0 GPRESSURE: 90450 0 0 0 0 0 0 0 0 0 PRESSAVG: 90450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90450 0 0 0 0 0 0 0 0 0 ENERGY: 90450 242.2403 707.4436 309.4951 34.4784 -23047.9130 1671.1720 4.1400 0.0000 4246.0605 -15832.8830 305.9881 -15813.4226 -15816.7853 305.6778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90450 WRITING COORDINATES TO DCD FILE AT STEP 90450 WRITING COORDINATES TO RESTART FILE AT STEP 90450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90500 0 0 0 0 0 0 0 0 0 GPRESSURE: 90500 0 0 0 0 0 0 0 0 0 PRESSAVG: 90500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90500 0 0 0 0 0 0 0 0 0 TIMING: 90500 CPU: 8719.25, 0.0955055/step Wall: 8942.98, 0.0984822/step, 0.259884 hours remaining, 25544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 90500 241.9855 727.2980 303.0569 44.9128 -23113.7603 1697.9973 2.2440 0.0000 4347.0775 -15749.1883 313.2678 -15731.0086 -15732.1793 307.5132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90500 WRITING COORDINATES TO DCD FILE AT STEP 90500 WRITING COORDINATES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90550 0 0 0 0 0 0 0 0 0 GPRESSURE: 90550 0 0 0 0 0 0 0 0 0 PRESSAVG: 90550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90550 0 0 0 0 0 0 0 0 0 ENERGY: 90550 230.3169 718.7397 315.4055 38.0241 -23121.7151 1753.3305 4.0888 0.0000 4294.9176 -15766.8921 309.5089 -15749.6066 -15744.8189 311.2832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90550 WRITING COORDINATES TO DCD FILE AT STEP 90550 WRITING COORDINATES TO RESTART FILE AT STEP 90550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90600 0 0 0 0 0 0 0 0 0 GPRESSURE: 90600 0 0 0 0 0 0 0 0 0 PRESSAVG: 90600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90600 0 0 0 0 0 0 0 0 0 ENERGY: 90600 262.0634 722.0457 296.3914 37.5120 -23039.1090 1633.7085 9.1541 0.0000 4300.3864 -15777.8476 309.9030 -15756.7308 -15767.1535 309.1114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90600 WRITING COORDINATES TO DCD FILE AT STEP 90600 WRITING COORDINATES TO RESTART FILE AT STEP 90600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90650 0 0 0 0 0 0 0 0 0 GPRESSURE: 90650 0 0 0 0 0 0 0 0 0 PRESSAVG: 90650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90650 0 0 0 0 0 0 0 0 0 ENERGY: 90650 239.7965 702.7857 301.2779 38.6677 -22966.1851 1658.0770 5.8702 0.0000 4270.9400 -15748.7701 307.7810 -15728.4498 -15735.6094 309.0570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90650 WRITING COORDINATES TO DCD FILE AT STEP 90650 WRITING COORDINATES TO RESTART FILE AT STEP 90650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90700 0 0 0 0 0 0 0 0 0 GPRESSURE: 90700 0 0 0 0 0 0 0 0 0 PRESSAVG: 90700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90700 0 0 0 0 0 0 0 0 0 ENERGY: 90700 233.3545 724.3629 304.7929 41.5775 -22891.0770 1613.4278 3.8579 0.0000 4228.4101 -15741.2933 304.7161 -15722.5001 -15725.1767 305.5600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90700 WRITING COORDINATES TO DCD FILE AT STEP 90700 WRITING COORDINATES TO RESTART FILE AT STEP 90700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90750 0 0 0 0 0 0 0 0 0 GPRESSURE: 90750 0 0 0 0 0 0 0 0 0 PRESSAVG: 90750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90750 0 0 0 0 0 0 0 0 0 ENERGY: 90750 239.8875 722.3761 309.2807 45.4294 -23026.9645 1643.4378 3.7377 0.0000 4334.1434 -15728.6719 312.3357 -15707.7596 -15717.1226 311.0636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90750 WRITING COORDINATES TO DCD FILE AT STEP 90750 WRITING COORDINATES TO RESTART FILE AT STEP 90750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90800 0 0 0 0 0 0 0 0 0 GPRESSURE: 90800 0 0 0 0 0 0 0 0 0 PRESSAVG: 90800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90800 0 0 0 0 0 0 0 0 0 ENERGY: 90800 246.7979 713.2319 309.8198 44.4234 -22899.8177 1574.8505 6.6621 0.0000 4252.8821 -15751.1499 306.4797 -15734.5931 -15728.0985 308.9496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90800 WRITING COORDINATES TO DCD FILE AT STEP 90800 WRITING COORDINATES TO RESTART FILE AT STEP 90800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90850 0 0 0 0 0 0 0 0 0 GPRESSURE: 90850 0 0 0 0 0 0 0 0 0 PRESSAVG: 90850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90850 0 0 0 0 0 0 0 0 0 ENERGY: 90850 239.6250 705.7636 308.5077 42.3186 -22929.3397 1613.6110 3.9095 0.0000 4286.2095 -15729.3948 308.8814 -15713.4820 -15703.5281 310.2563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90850 WRITING COORDINATES TO DCD FILE AT STEP 90850 WRITING COORDINATES TO RESTART FILE AT STEP 90850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90900 0 0 0 0 0 0 0 0 0 GPRESSURE: 90900 0 0 0 0 0 0 0 0 0 PRESSAVG: 90900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90900 0 0 0 0 0 0 0 0 0 ENERGY: 90900 254.3833 715.3258 300.7090 39.7305 -22942.9637 1678.7756 8.3866 0.0000 4250.7422 -15694.9108 306.3255 -15677.8651 -15672.5386 306.8000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90900 WRITING COORDINATES TO DCD FILE AT STEP 90900 WRITING COORDINATES TO RESTART FILE AT STEP 90900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90950 0 0 0 0 0 0 0 0 0 GPRESSURE: 90950 0 0 0 0 0 0 0 0 0 PRESSAVG: 90950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90950 0 0 0 0 0 0 0 0 0 ENERGY: 90950 227.7682 749.5759 318.1090 39.6992 -22984.8287 1634.4553 3.1016 0.0000 4291.3452 -15720.7743 309.2515 -15702.4217 -15701.4135 308.4002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90950 WRITING COORDINATES TO DCD FILE AT STEP 90950 WRITING COORDINATES TO RESTART FILE AT STEP 90950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91000 0 0 0 0 0 0 0 0 0 GPRESSURE: 91000 0 0 0 0 0 0 0 0 0 PRESSAVG: 91000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91000 0 0 0 0 0 0 0 0 0 TIMING: 91000 CPU: 8767.07, 0.0956375/step Wall: 8992.24, 0.0985232/step, 0.246308 hours remaining, 25544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 91000 255.4683 782.8669 301.6195 38.3871 -23096.3607 1679.8247 4.1401 0.0000 4352.8901 -15681.1640 313.6867 -15661.6815 -15664.6853 311.9537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 WRITING COORDINATES TO DCD FILE AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91050 0 0 0 0 0 0 0 0 0 GPRESSURE: 91050 0 0 0 0 0 0 0 0 0 PRESSAVG: 91050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91050 0 0 0 0 0 0 0 0 0 ENERGY: 91050 268.4070 720.1759 321.6309 46.2678 -22936.5574 1592.7830 8.0957 0.0000 4260.7167 -15718.4803 307.0443 -15700.1736 -15699.5905 311.2052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91050 WRITING COORDINATES TO DCD FILE AT STEP 91050 WRITING COORDINATES TO RESTART FILE AT STEP 91050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91100 0 0 0 0 0 0 0 0 0 GPRESSURE: 91100 0 0 0 0 0 0 0 0 0 PRESSAVG: 91100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91100 0 0 0 0 0 0 0 0 0 ENERGY: 91100 246.3353 764.9377 301.7162 40.9451 -22989.1271 1636.6495 1.8199 0.0000 4330.1241 -15666.5995 312.0460 -15650.0909 -15642.2520 309.9780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91100 WRITING COORDINATES TO DCD FILE AT STEP 91100 WRITING COORDINATES TO RESTART FILE AT STEP 91100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91150 0 0 0 0 0 0 0 0 0 GPRESSURE: 91150 0 0 0 0 0 0 0 0 0 PRESSAVG: 91150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91150 0 0 0 0 0 0 0 0 0 ENERGY: 91150 238.2878 719.9042 308.2443 44.1280 -23070.7734 1744.6373 3.6012 0.0000 4342.3939 -15669.5767 312.9303 -15649.2278 -15657.5768 309.9056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91150 WRITING COORDINATES TO DCD FILE AT STEP 91150 WRITING COORDINATES TO RESTART FILE AT STEP 91150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91200 0 0 0 0 0 0 0 0 0 GPRESSURE: 91200 0 0 0 0 0 0 0 0 0 PRESSAVG: 91200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91200 0 0 0 0 0 0 0 0 0 ENERGY: 91200 228.9624 701.3394 306.0792 44.8976 -23002.0315 1695.4903 1.4020 0.0000 4298.0332 -15725.8273 309.7334 -15707.5272 -15704.5527 314.6783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91200 WRITING COORDINATES TO DCD FILE AT STEP 91200 WRITING COORDINATES TO RESTART FILE AT STEP 91200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91250 0 0 0 0 0 0 0 0 0 GPRESSURE: 91250 0 0 0 0 0 0 0 0 0 PRESSAVG: 91250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91250 0 0 0 0 0 0 0 0 0 ENERGY: 91250 226.3382 746.0267 307.6022 41.1225 -22943.1998 1622.9168 2.2875 0.0000 4258.5274 -15738.3785 306.8865 -15719.9282 -15720.6695 307.4360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91250 WRITING COORDINATES TO DCD FILE AT STEP 91250 WRITING COORDINATES TO RESTART FILE AT STEP 91250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91300 0 0 0 0 0 0 0 0 0 GPRESSURE: 91300 0 0 0 0 0 0 0 0 0 PRESSAVG: 91300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91300 0 0 0 0 0 0 0 0 0 ENERGY: 91300 249.4023 711.0108 311.5432 39.1159 -22963.9538 1564.8599 2.7170 0.0000 4356.9972 -15728.3076 313.9826 -15709.1903 -15712.6589 308.6559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91300 WRITING COORDINATES TO DCD FILE AT STEP 91300 WRITING COORDINATES TO RESTART FILE AT STEP 91300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91350 0 0 0 0 0 0 0 0 0 GPRESSURE: 91350 0 0 0 0 0 0 0 0 0 PRESSAVG: 91350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91350 0 0 0 0 0 0 0 0 0 ENERGY: 91350 262.7691 733.6945 308.5031 40.0106 -22987.1457 1611.4593 6.6186 0.0000 4345.8655 -15678.2250 313.1804 -15662.0657 -15654.3873 312.7184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91350 WRITING COORDINATES TO DCD FILE AT STEP 91350 WRITING COORDINATES TO RESTART FILE AT STEP 91350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91400 0 0 0 0 0 0 0 0 0 GPRESSURE: 91400 0 0 0 0 0 0 0 0 0 PRESSAVG: 91400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91400 0 0 0 0 0 0 0 0 0 ENERGY: 91400 241.2176 714.2890 317.1896 40.7266 -22857.4630 1543.6097 2.2959 0.0000 4325.0626 -15673.0720 311.6813 -15654.4078 -15656.3823 309.4823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91400 WRITING COORDINATES TO DCD FILE AT STEP 91400 WRITING COORDINATES TO RESTART FILE AT STEP 91400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91450 0 0 0 0 0 0 0 0 0 GPRESSURE: 91450 0 0 0 0 0 0 0 0 0 PRESSAVG: 91450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91450 0 0 0 0 0 0 0 0 0 ENERGY: 91450 231.3050 709.9042 316.4316 39.7297 -22953.7412 1630.5134 1.1225 0.0000 4263.1845 -15761.5502 307.2221 -15743.8427 -15742.7509 310.5429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91450 WRITING COORDINATES TO DCD FILE AT STEP 91450 WRITING COORDINATES TO RESTART FILE AT STEP 91450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91500 0 0 0 0 0 0 0 0 0 GPRESSURE: 91500 0 0 0 0 0 0 0 0 0 PRESSAVG: 91500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91500 0 0 0 0 0 0 0 0 0 TIMING: 91500 CPU: 8814.98, 0.0958294/step Wall: 9041.46, 0.0984283/step, 0.2324 hours remaining, 25544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 91500 222.7990 712.9071 300.5735 43.4570 -22879.6163 1568.0116 6.9977 0.0000 4304.9642 -15719.9062 310.2329 -15702.2298 -15701.9317 308.5001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 WRITING COORDINATES TO DCD FILE AT STEP 91500 WRITING COORDINATES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91550 0 0 0 0 0 0 0 0 0 GPRESSURE: 91550 0 0 0 0 0 0 0 0 0 PRESSAVG: 91550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91550 0 0 0 0 0 0 0 0 0 ENERGY: 91550 244.9004 700.4488 302.5676 40.4231 -22894.5235 1588.9093 2.9319 0.0000 4355.5288 -15658.8136 313.8768 -15638.9048 -15647.6472 309.7378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91550 WRITING COORDINATES TO DCD FILE AT STEP 91550 WRITING COORDINATES TO RESTART FILE AT STEP 91550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91600 0 0 0 0 0 0 0 0 0 GPRESSURE: 91600 0 0 0 0 0 0 0 0 0 PRESSAVG: 91600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91600 0 0 0 0 0 0 0 0 0 ENERGY: 91600 256.2192 718.2326 313.7990 48.7482 -22967.0097 1630.2373 3.7990 0.0000 4326.1682 -15669.8062 311.7610 -15652.8945 -15648.2101 310.8205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91600 WRITING COORDINATES TO DCD FILE AT STEP 91600 WRITING COORDINATES TO RESTART FILE AT STEP 91600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91650 0 0 0 0 0 0 0 0 0 GPRESSURE: 91650 0 0 0 0 0 0 0 0 0 PRESSAVG: 91650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91650 0 0 0 0 0 0 0 0 0 ENERGY: 91650 234.4512 758.2011 291.1072 41.1345 -23032.0262 1676.4999 5.2041 0.0000 4378.5083 -15646.9198 315.5328 -15627.4004 -15632.0979 313.4325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91650 WRITING COORDINATES TO DCD FILE AT STEP 91650 WRITING COORDINATES TO RESTART FILE AT STEP 91650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91700 0 0 0 0 0 0 0 0 0 GPRESSURE: 91700 0 0 0 0 0 0 0 0 0 PRESSAVG: 91700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91700 0 0 0 0 0 0 0 0 0 ENERGY: 91700 254.8409 760.4525 293.6804 40.4712 -23031.3650 1715.4533 2.0418 0.0000 4276.6606 -15687.7643 308.1933 -15667.4032 -15675.1901 311.4688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91700 WRITING COORDINATES TO DCD FILE AT STEP 91700 WRITING COORDINATES TO RESTART FILE AT STEP 91700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91750 0 0 0 0 0 0 0 0 0 GPRESSURE: 91750 0 0 0 0 0 0 0 0 0 PRESSAVG: 91750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91750 0 0 0 0 0 0 0 0 0 ENERGY: 91750 243.1053 741.9809 300.7602 42.3779 -22986.9771 1599.4646 3.8850 0.0000 4351.3607 -15704.0426 313.5764 -15687.3041 -15682.0217 309.4425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91750 WRITING COORDINATES TO DCD FILE AT STEP 91750 WRITING COORDINATES TO RESTART FILE AT STEP 91750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91800 0 0 0 0 0 0 0 0 0 GPRESSURE: 91800 0 0 0 0 0 0 0 0 0 PRESSAVG: 91800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91800 0 0 0 0 0 0 0 0 0 ENERGY: 91800 251.6927 692.4544 301.6394 49.5333 -22962.5122 1609.5214 3.8067 0.0000 4328.5936 -15725.2707 311.9358 -15706.2641 -15709.1275 309.0459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91800 WRITING COORDINATES TO DCD FILE AT STEP 91800 WRITING COORDINATES TO RESTART FILE AT STEP 91800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91850 0 0 0 0 0 0 0 0 0 GPRESSURE: 91850 0 0 0 0 0 0 0 0 0 PRESSAVG: 91850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91850 0 0 0 0 0 0 0 0 0 ENERGY: 91850 250.6648 707.1060 300.1856 38.8675 -22910.4023 1564.1306 2.8145 0.0000 4320.7834 -15725.8497 311.3729 -15707.3047 -15707.7515 309.4515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91850 WRITING COORDINATES TO DCD FILE AT STEP 91850 WRITING COORDINATES TO RESTART FILE AT STEP 91850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91900 0 0 0 0 0 0 0 0 0 GPRESSURE: 91900 0 0 0 0 0 0 0 0 0 PRESSAVG: 91900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91900 0 0 0 0 0 0 0 0 0 ENERGY: 91900 221.2734 731.9354 306.4248 44.8247 -22876.0879 1568.2451 1.5851 0.0000 4300.1899 -15701.6095 309.8889 -15683.3853 -15683.2778 308.7624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91900 WRITING COORDINATES TO DCD FILE AT STEP 91900 WRITING COORDINATES TO RESTART FILE AT STEP 91900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91950 0 0 0 0 0 0 0 0 0 GPRESSURE: 91950 0 0 0 0 0 0 0 0 0 PRESSAVG: 91950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91950 0 0 0 0 0 0 0 0 0 ENERGY: 91950 256.3132 726.0398 306.0846 46.3911 -23081.1851 1727.7525 0.3794 0.0000 4301.5297 -15716.6947 309.9854 -15697.6688 -15698.6945 310.2329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91950 WRITING COORDINATES TO DCD FILE AT STEP 91950 WRITING COORDINATES TO RESTART FILE AT STEP 91950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92000 0 0 0 0 0 0 0 0 0 GPRESSURE: 92000 0 0 0 0 0 0 0 0 0 PRESSAVG: 92000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92000 0 0 0 0 0 0 0 0 0 TIMING: 92000 CPU: 8862.94, 0.0959154/step Wall: 9090.64, 0.0983724/step, 0.218605 hours remaining, 25544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 92000 246.4480 761.9904 311.6881 38.5723 -23076.2197 1694.2566 4.1368 0.0000 4247.8276 -15771.3001 306.1154 -15752.2975 -15753.6236 308.0488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92050 0 0 0 0 0 0 0 0 0 GPRESSURE: 92050 0 0 0 0 0 0 0 0 0 PRESSAVG: 92050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92050 0 0 0 0 0 0 0 0 0 ENERGY: 92050 243.8565 729.2037 304.7874 45.8481 -23165.0540 1731.8044 1.5800 0.0000 4317.6813 -15790.2926 311.1494 -15772.9468 -15768.0657 307.7912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92050 WRITING COORDINATES TO DCD FILE AT STEP 92050 WRITING COORDINATES TO RESTART FILE AT STEP 92050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92100 0 0 0 0 0 0 0 0 0 GPRESSURE: 92100 0 0 0 0 0 0 0 0 0 PRESSAVG: 92100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92100 0 0 0 0 0 0 0 0 0 ENERGY: 92100 237.7211 760.2050 306.5952 42.6547 -23084.6051 1718.9301 4.2045 0.0000 4244.7072 -15769.5873 305.8906 -15751.0561 -15751.1195 309.2432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92100 WRITING COORDINATES TO DCD FILE AT STEP 92100 WRITING COORDINATES TO RESTART FILE AT STEP 92100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92150 0 0 0 0 0 0 0 0 0 GPRESSURE: 92150 0 0 0 0 0 0 0 0 0 PRESSAVG: 92150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92150 0 0 0 0 0 0 0 0 0 ENERGY: 92150 262.7301 744.5093 309.3576 40.2543 -22980.4155 1616.3625 4.2865 0.0000 4333.7460 -15669.1691 312.3071 -15649.9509 -15652.9227 312.1111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92150 WRITING COORDINATES TO DCD FILE AT STEP 92150 WRITING COORDINATES TO RESTART FILE AT STEP 92150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92200 0 0 0 0 0 0 0 0 0 GPRESSURE: 92200 0 0 0 0 0 0 0 0 0 PRESSAVG: 92200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92200 0 0 0 0 0 0 0 0 0 ENERGY: 92200 243.1316 747.5634 306.9645 41.8584 -22839.1762 1575.0305 7.9054 0.0000 4302.7024 -15614.0200 310.0699 -15597.1928 -15589.4360 313.0583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92200 WRITING COORDINATES TO DCD FILE AT STEP 92200 WRITING COORDINATES TO RESTART FILE AT STEP 92200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92250 0 0 0 0 0 0 0 0 0 GPRESSURE: 92250 0 0 0 0 0 0 0 0 0 PRESSAVG: 92250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92250 0 0 0 0 0 0 0 0 0 ENERGY: 92250 249.9486 720.9386 298.7817 40.2206 -22913.5582 1631.3230 4.9442 0.0000 4295.0866 -15672.3150 309.5211 -15653.5490 -15654.0346 311.5918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92250 WRITING COORDINATES TO DCD FILE AT STEP 92250 WRITING COORDINATES TO RESTART FILE AT STEP 92250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92300 0 0 0 0 0 0 0 0 0 GPRESSURE: 92300 0 0 0 0 0 0 0 0 0 PRESSAVG: 92300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92300 0 0 0 0 0 0 0 0 0 ENERGY: 92300 245.9280 746.0287 292.3452 44.2653 -22969.1349 1664.0668 3.0886 0.0000 4312.0638 -15661.3485 310.7446 -15643.0722 -15640.6615 311.4728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92300 WRITING COORDINATES TO DCD FILE AT STEP 92300 WRITING COORDINATES TO RESTART FILE AT STEP 92300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92350 0 0 0 0 0 0 0 0 0 GPRESSURE: 92350 0 0 0 0 0 0 0 0 0 PRESSAVG: 92350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92350 0 0 0 0 0 0 0 0 0 ENERGY: 92350 264.2327 747.7375 297.6131 39.4714 -22822.1193 1555.0828 4.7124 0.0000 4262.1406 -15651.1287 307.1469 -15631.8231 -15632.8560 311.0197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92350 WRITING COORDINATES TO DCD FILE AT STEP 92350 WRITING COORDINATES TO RESTART FILE AT STEP 92350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92400 0 0 0 0 0 0 0 0 0 GPRESSURE: 92400 0 0 0 0 0 0 0 0 0 PRESSAVG: 92400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92400 0 0 0 0 0 0 0 0 0 ENERGY: 92400 258.0290 728.7441 303.6530 42.2976 -22932.1409 1702.1776 2.2349 0.0000 4247.6457 -15647.3590 306.1023 -15629.0120 -15627.5654 309.2427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92400 WRITING COORDINATES TO DCD FILE AT STEP 92400 WRITING COORDINATES TO RESTART FILE AT STEP 92400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92450 0 0 0 0 0 0 0 0 0 GPRESSURE: 92450 0 0 0 0 0 0 0 0 0 PRESSAVG: 92450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92450 0 0 0 0 0 0 0 0 0 ENERGY: 92450 243.8390 721.9101 300.4280 55.6645 -22716.4016 1524.7774 7.2651 0.0000 4280.7906 -15581.7269 308.4909 -15562.3125 -15566.1941 310.9467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92450 WRITING COORDINATES TO DCD FILE AT STEP 92450 WRITING COORDINATES TO RESTART FILE AT STEP 92450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92500 0 0 0 0 0 0 0 0 0 GPRESSURE: 92500 0 0 0 0 0 0 0 0 0 PRESSAVG: 92500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92500 0 0 0 0 0 0 0 0 0 TIMING: 92500 CPU: 8910.86, 0.0958374/step Wall: 9139.93, 0.0985691/step, 0.205352 hours remaining, 25544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 92500 232.4342 744.2882 297.5917 39.6850 -22871.8203 1541.2152 5.6211 0.0000 4403.4936 -15607.4914 317.3333 -15589.2996 -15589.1481 312.9093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 WRITING COORDINATES TO DCD FILE AT STEP 92500 WRITING COORDINATES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92550 0 0 0 0 0 0 0 0 0 GPRESSURE: 92550 0 0 0 0 0 0 0 0 0 PRESSAVG: 92550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92550 0 0 0 0 0 0 0 0 0 ENERGY: 92550 229.7738 724.5888 295.3741 34.0443 -22935.4343 1629.0976 2.1336 0.0000 4371.0856 -15649.3365 314.9979 -15631.2734 -15629.9792 312.2301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92550 WRITING COORDINATES TO DCD FILE AT STEP 92550 WRITING COORDINATES TO RESTART FILE AT STEP 92550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92600 0 0 0 0 0 0 0 0 0 GPRESSURE: 92600 0 0 0 0 0 0 0 0 0 PRESSAVG: 92600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92600 0 0 0 0 0 0 0 0 0 ENERGY: 92600 223.0773 735.1970 291.5390 43.9194 -22832.4727 1539.5338 2.9260 0.0000 4332.9054 -15663.3748 312.2465 -15646.8837 -15638.0256 312.4283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92600 WRITING COORDINATES TO DCD FILE AT STEP 92600 WRITING COORDINATES TO RESTART FILE AT STEP 92600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92650 0 0 0 0 0 0 0 0 0 GPRESSURE: 92650 0 0 0 0 0 0 0 0 0 PRESSAVG: 92650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92650 0 0 0 0 0 0 0 0 0 ENERGY: 92650 243.5577 698.1420 290.0500 42.6045 -22744.2766 1508.2339 5.0540 0.0000 4269.4397 -15687.1948 307.6729 -15669.7029 -15665.6474 312.4401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92650 WRITING COORDINATES TO DCD FILE AT STEP 92650 WRITING COORDINATES TO RESTART FILE AT STEP 92650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92700 0 0 0 0 0 0 0 0 0 GPRESSURE: 92700 0 0 0 0 0 0 0 0 0 PRESSAVG: 92700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92700 0 0 0 0 0 0 0 0 0 ENERGY: 92700 261.6867 712.2500 305.5747 37.4342 -22952.6782 1627.5689 6.9168 0.0000 4302.9708 -15698.2761 310.0893 -15678.9114 -15681.7027 310.4914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92700 WRITING COORDINATES TO DCD FILE AT STEP 92700 WRITING COORDINATES TO RESTART FILE AT STEP 92700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92750 0 0 0 0 0 0 0 0 0 GPRESSURE: 92750 0 0 0 0 0 0 0 0 0 PRESSAVG: 92750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92750 0 0 0 0 0 0 0 0 0 ENERGY: 92750 241.6791 737.1880 305.2585 42.6711 -22999.8424 1642.3241 5.7412 0.0000 4326.4284 -15698.5521 311.7797 -15679.9815 -15680.3390 310.7433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92750 WRITING COORDINATES TO DCD FILE AT STEP 92750 WRITING COORDINATES TO RESTART FILE AT STEP 92750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92800 0 0 0 0 0 0 0 0 0 GPRESSURE: 92800 0 0 0 0 0 0 0 0 0 PRESSAVG: 92800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92800 0 0 0 0 0 0 0 0 0 ENERGY: 92800 251.7196 707.2412 296.5816 38.1097 -22923.8714 1626.5694 7.9556 0.0000 4291.5709 -15704.1234 309.2678 -15688.2030 -15679.0281 308.1805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92800 WRITING COORDINATES TO DCD FILE AT STEP 92800 WRITING COORDINATES TO RESTART FILE AT STEP 92800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92850 0 0 0 0 0 0 0 0 0 GPRESSURE: 92850 0 0 0 0 0 0 0 0 0 PRESSAVG: 92850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92850 0 0 0 0 0 0 0 0 0 ENERGY: 92850 235.6040 723.6795 308.1202 40.6321 -22945.2708 1613.1568 5.1194 0.0000 4320.3987 -15698.5602 311.3452 -15681.7439 -15677.7929 309.6368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92850 WRITING COORDINATES TO DCD FILE AT STEP 92850 WRITING COORDINATES TO RESTART FILE AT STEP 92850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92900 0 0 0 0 0 0 0 0 0 GPRESSURE: 92900 0 0 0 0 0 0 0 0 0 PRESSAVG: 92900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92900 0 0 0 0 0 0 0 0 0 ENERGY: 92900 252.9540 727.9352 292.3908 43.6005 -23018.1171 1679.8321 2.0486 0.0000 4316.9917 -15702.3642 311.0997 -15684.3808 -15683.7616 310.5859 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92900 WRITING COORDINATES TO DCD FILE AT STEP 92900 WRITING COORDINATES TO RESTART FILE AT STEP 92900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92950 0 0 0 0 0 0 0 0 0 GPRESSURE: 92950 0 0 0 0 0 0 0 0 0 PRESSAVG: 92950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92950 0 0 0 0 0 0 0 0 0 ENERGY: 92950 231.1151 704.7855 299.3271 45.7210 -22997.6129 1703.8300 3.8042 0.0000 4300.3174 -15708.7125 309.8981 -15690.8104 -15689.9942 311.2900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92950 WRITING COORDINATES TO DCD FILE AT STEP 92950 WRITING COORDINATES TO RESTART FILE AT STEP 92950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93000 0 0 0 0 0 0 0 0 0 GPRESSURE: 93000 0 0 0 0 0 0 0 0 0 PRESSAVG: 93000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93000 0 0 0 0 0 0 0 0 0 TIMING: 93000 CPU: 8958.96, 0.0962074/step Wall: 9189.3, 0.0987441/step, 0.192002 hours remaining, 25544 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 93000 238.8722 715.4733 313.7611 46.9353 -22946.4369 1657.3237 4.7245 0.0000 4293.7093 -15675.6377 309.4219 -15655.7270 -15662.8046 313.6772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93050 0 0 0 0 0 0 0 0 0 GPRESSURE: 93050 0 0 0 0 0 0 0 0 0 PRESSAVG: 93050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93050 0 0 0 0 0 0 0 0 0 ENERGY: 93050 238.4286 737.1078 308.7237 45.6070 -23016.9250 1737.1001 4.7744 0.0000 4240.6994 -15704.4840 305.6017 -15685.2442 -15689.3181 309.9981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93050 WRITING COORDINATES TO DCD FILE AT STEP 93050 WRITING COORDINATES TO RESTART FILE AT STEP 93050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93100 0 0 0 0 0 0 0 0 0 GPRESSURE: 93100 0 0 0 0 0 0 0 0 0 PRESSAVG: 93100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93100 0 0 0 0 0 0 0 0 0 ENERGY: 93100 229.0405 693.6113 289.6025 41.7036 -22826.0613 1615.5301 3.9237 0.0000 4258.8835 -15693.7661 306.9122 -15676.2406 -15673.9274 310.4596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93100 WRITING COORDINATES TO DCD FILE AT STEP 93100 WRITING COORDINATES TO RESTART FILE AT STEP 93100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93150 0 0 0 0 0 0 0 0 0 GPRESSURE: 93150 0 0 0 0 0 0 0 0 0 PRESSAVG: 93150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93150 0 0 0 0 0 0 0 0 0 ENERGY: 93150 230.6853 714.0036 304.2349 43.2373 -22856.6307 1564.3408 5.6936 0.0000 4358.3961 -15636.0391 314.0834 -15618.4791 -15617.1532 310.7341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93150 WRITING 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4347.4454 -15649.9398 313.2943 -15633.8942 -15627.1099 307.4854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93250 WRITING COORDINATES TO DCD FILE AT STEP 93250 WRITING COORDINATES TO RESTART FILE AT STEP 93250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93300 0 0 0 0 0 0 0 0 0 GPRESSURE: 93300 0 0 0 0 0 0 0 0 0 PRESSAVG: 93300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93300 0 0 0 0 0 0 0 0 0 ENERGY: 93300 254.4619 698.3228 289.5867 46.3065 -23069.6730 1713.7617 3.0813 0.0000 4373.8418 -15690.3103 315.1965 -15670.4987 -15677.2668 312.0365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93300 WRITING COORDINATES TO DCD FILE AT STEP 93300 WRITING COORDINATES TO RESTART FILE AT STEP 93300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93350 0 0 0 0 0 0 0 0 0 GPRESSURE: 93350 0 0 0 0 0 0 0 0 0 PRESSAVG: 93350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93350 0 0 0 0 0 0 0 0 0 ENERGY: 93350 244.9887 713.1267 296.7014 45.6120 -22810.7475 1550.6868 7.2240 0.0000 4269.3522 -15683.0558 307.6666 -15663.8120 -15668.8020 308.9798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93350 WRITING COORDINATES TO DCD FILE AT STEP 93350 WRITING COORDINATES TO RESTART FILE AT STEP 93350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93400 0 0 0 0 0 0 0 0 0 GPRESSURE: 93400 0 0 0 0 0 0 0 0 0 PRESSAVG: 93400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93400 0 0 0 0 0 0 0 0 0 ENERGY: 93400 222.3395 723.5070 296.6585 40.0301 -22870.6996 1625.9353 4.1954 0.0000 4256.9733 -15701.0605 306.7745 -15683.9773 -15679.6792 309.4084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93400 WRITING COORDINATES TO DCD FILE AT STEP 93400 WRITING COORDINATES TO RESTART FILE AT STEP 93400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93450 0 0 0 0 0 0 0 0 0 GPRESSURE: 93450 0 0 0 0 0 0 0 0 0 PRESSAVG: 93450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93450 0 0 0 0 0 0 0 0 0 ENERGY: 93450 232.6862 723.8821 302.9524 42.7440 -22935.6797 1665.0097 5.8818 0.0000 4291.1062 -15671.4174 309.2343 -15652.4290 -15655.0861 310.5214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93450 WRITING COORDINATES TO DCD FILE AT STEP 93450 WRITING COORDINATES TO RESTART FILE AT STEP 93450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93500 0 0 0 0 0 0 0 0 0 GPRESSURE: 93500 0 0 0 0 0 0 0 0 0 PRESSAVG: 93500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93500 0 0 0 0 0 0 0 0 0 TIMING: 93500 CPU: 9007.08, 0.0962374/step Wall: 9238.46, 0.0983296/step, 0.177539 hours remaining, 25584 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 93500 250.3032 713.6383 310.5450 43.5146 -22934.7884 1671.0306 1.2997 0.0000 4332.4721 -15611.9848 312.2153 -15593.1563 -15595.3441 311.0048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93500 WRITING COORDINATES TO DCD FILE AT STEP 93500 WRITING COORDINATES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93550 0 0 0 0 0 0 0 0 0 GPRESSURE: 93550 0 0 0 0 0 0 0 0 0 PRESSAVG: 93550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93550 0 0 0 0 0 0 0 0 0 ENERGY: 93550 230.4612 700.3719 309.0821 44.9426 -22945.9958 1665.8290 1.5761 0.0000 4343.8586 -15649.8744 313.0358 -15630.2155 -15633.5419 311.6839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93550 WRITING COORDINATES TO DCD FILE AT STEP 93550 WRITING COORDINATES TO RESTART FILE AT STEP 93550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93600 0 0 0 0 0 0 0 0 0 GPRESSURE: 93600 0 0 0 0 0 0 0 0 0 PRESSAVG: 93600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93600 0 0 0 0 0 0 0 0 0 ENERGY: 93600 233.4988 699.0001 295.5127 41.6482 -22832.6355 1591.4198 5.5820 0.0000 4284.2081 -15681.7658 308.7372 -15663.1926 -15664.3650 308.6229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93600 WRITING COORDINATES TO DCD FILE AT STEP 93600 WRITING COORDINATES TO RESTART FILE AT STEP 93600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93650 0 0 0 0 0 0 0 0 0 GPRESSURE: 93650 0 0 0 0 0 0 0 0 0 PRESSAVG: 93650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93650 0 0 0 0 0 0 0 0 0 ENERGY: 93650 238.4716 689.9438 297.7285 35.8973 -22888.0220 1591.7833 1.6409 0.0000 4351.4725 -15681.0841 313.5845 -15662.1794 -15664.8470 309.6662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93650 WRITING COORDINATES TO DCD FILE AT STEP 93650 WRITING COORDINATES TO RESTART FILE AT STEP 93650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93700 0 0 0 0 0 0 0 0 0 GPRESSURE: 93700 0 0 0 0 0 0 0 0 0 PRESSAVG: 93700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93700 0 0 0 0 0 0 0 0 0 ENERGY: 93700 241.7030 708.0948 307.9405 42.5208 -23007.2611 1692.2663 6.4102 0.0000 4366.1704 -15642.1553 314.6437 -15623.8496 -15623.9434 310.5846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93700 WRITING COORDINATES TO DCD FILE AT STEP 93700 WRITING COORDINATES TO RESTART FILE AT STEP 93700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93750 0 0 0 0 0 0 0 0 0 GPRESSURE: 93750 0 0 0 0 0 0 0 0 0 PRESSAVG: 93750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93750 0 0 0 0 0 0 0 0 0 ENERGY: 93750 252.8074 731.8316 308.4839 43.9799 -22915.0263 1567.0947 3.7781 0.0000 4383.8020 -15623.2486 315.9143 -15606.7669 -15599.7600 313.9890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93750 WRITING COORDINATES TO DCD FILE AT STEP 93750 WRITING COORDINATES TO RESTART FILE AT STEP 93750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93800 0 0 0 0 0 0 0 0 0 GPRESSURE: 93800 0 0 0 0 0 0 0 0 0 PRESSAVG: 93800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93800 0 0 0 0 0 0 0 0 0 ENERGY: 93800 236.2951 685.4308 318.3180 40.6034 -22962.6020 1649.8414 2.9922 0.0000 4371.8359 -15657.2853 315.0520 -15638.8946 -15639.5113 312.5005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93800 WRITING COORDINATES TO DCD FILE AT STEP 93800 WRITING COORDINATES TO RESTART FILE AT STEP 93800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93850 0 0 0 0 0 0 0 0 0 GPRESSURE: 93850 0 0 0 0 0 0 0 0 0 PRESSAVG: 93850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93850 0 0 0 0 0 0 0 0 0 ENERGY: 93850 232.6288 729.8120 298.1220 39.8544 -22925.5886 1623.0988 4.2759 0.0000 4323.8343 -15673.9624 311.5928 -15655.9329 -15655.2545 309.2003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93850 WRITING COORDINATES TO DCD FILE AT STEP 93850 WRITING COORDINATES TO RESTART FILE AT STEP 93850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93900 0 0 0 0 0 0 0 0 0 GPRESSURE: 93900 0 0 0 0 0 0 0 0 0 PRESSAVG: 93900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93900 0 0 0 0 0 0 0 0 0 ENERGY: 93900 226.9712 757.6043 303.8206 45.1363 -22782.9904 1476.1997 4.5185 0.0000 4241.1943 -15727.5455 305.6374 -15707.2454 -15715.3339 309.1098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93900 WRITING COORDINATES TO DCD FILE AT STEP 93900 WRITING COORDINATES TO RESTART FILE AT STEP 93900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93950 0 0 0 0 0 0 0 0 0 GPRESSURE: 93950 0 0 0 0 0 0 0 0 0 PRESSAVG: 93950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93950 0 0 0 0 0 0 0 0 0 ENERGY: 93950 239.4560 733.9443 280.0958 40.6039 -22752.7844 1556.0675 1.1790 0.0000 4219.2148 -15682.2233 304.0535 -15663.3143 -15665.0770 309.6780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93950 WRITING COORDINATES TO DCD FILE AT STEP 93950 WRITING COORDINATES TO RESTART FILE AT STEP 93950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94000 0 0 0 0 0 0 0 0 0 GPRESSURE: 94000 0 0 0 0 0 0 0 0 0 PRESSAVG: 94000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94000 0 0 0 0 0 0 0 0 0 TIMING: 94000 CPU: 9055.29, 0.0964093/step Wall: 9287.79, 0.0986447/step, 0.164408 hours remaining, 25584 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 94000 224.2360 723.9953 294.6297 37.1852 -22839.8604 1623.3058 4.2998 0.0000 4234.0634 -15698.1452 305.1235 -15679.0598 -15681.2547 309.4086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94050 0 0 0 0 0 0 0 0 0 GPRESSURE: 94050 0 0 0 0 0 0 0 0 0 PRESSAVG: 94050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94050 0 0 0 0 0 0 0 0 0 ENERGY: 94050 233.3678 695.6188 308.2409 41.4756 -22947.6660 1594.4298 6.5167 0.0000 4346.9815 -15721.0348 313.2609 -15701.5765 -15705.2296 309.4245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94050 WRITING COORDINATES TO DCD FILE AT STEP 94050 WRITING COORDINATES TO RESTART FILE AT STEP 94050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94100 0 0 0 0 0 0 0 0 0 GPRESSURE: 94100 0 0 0 0 0 0 0 0 0 PRESSAVG: 94100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94100 0 0 0 0 0 0 0 0 0 ENERGY: 94100 228.4403 743.7336 300.1848 35.9859 -22857.3718 1549.6082 3.7388 0.0000 4237.9887 -15757.6915 305.4064 -15739.3358 -15739.3344 308.1792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94100 WRITING COORDINATES TO DCD FILE AT STEP 94100 WRITING COORDINATES TO RESTART FILE AT STEP 94100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94150 0 0 0 0 0 0 0 0 0 GPRESSURE: 94150 0 0 0 0 0 0 0 0 0 PRESSAVG: 94150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94150 0 0 0 0 0 0 0 0 0 ENERGY: 94150 222.6003 742.5653 301.0414 43.9024 -23028.7984 1660.5458 2.6287 0.0000 4266.0692 -15789.4453 307.4300 -15770.8128 -15771.2364 309.0714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94150 WRITING COORDINATES TO DCD FILE AT STEP 94150 WRITING COORDINATES TO RESTART FILE AT STEP 94150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94200 0 0 0 0 0 0 0 0 0 GPRESSURE: 94200 0 0 0 0 0 0 0 0 0 PRESSAVG: 94200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94200 0 0 0 0 0 0 0 0 0 ENERGY: 94200 215.1802 733.0447 302.1079 42.1820 -22952.3268 1642.6174 3.0999 0.0000 4306.2410 -15707.8537 310.3249 -15689.1168 -15692.1468 310.3995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94200 WRITING COORDINATES TO DCD FILE AT STEP 94200 WRITING COORDINATES TO RESTART FILE AT STEP 94200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94250 0 0 0 0 0 0 0 0 0 GPRESSURE: 94250 0 0 0 0 0 0 0 0 0 PRESSAVG: 94250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94250 0 0 0 0 0 0 0 0 0 ENERGY: 94250 207.7966 680.0357 301.1574 41.7514 -22875.6595 1564.0015 2.0361 0.0000 4353.1010 -15725.7798 313.7019 -15706.6916 -15709.9558 311.5510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94250 WRITING COORDINATES TO DCD FILE AT STEP 94250 WRITING COORDINATES TO RESTART FILE AT STEP 94250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94300 0 0 0 0 0 0 0 0 0 GPRESSURE: 94300 0 0 0 0 0 0 0 0 0 PRESSAVG: 94300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94300 0 0 0 0 0 0 0 0 0 ENERGY: 94300 217.6560 722.4708 299.5699 37.9398 -22866.6018 1591.6120 3.9922 0.0000 4315.3549 -15678.0064 310.9817 -15660.8805 -15657.4877 311.6993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94300 WRITING COORDINATES TO DCD FILE AT STEP 94300 WRITING COORDINATES TO RESTART FILE AT STEP 94300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94350 0 0 0 0 0 0 0 0 0 GPRESSURE: 94350 0 0 0 0 0 0 0 0 0 PRESSAVG: 94350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94350 0 0 0 0 0 0 0 0 0 ENERGY: 94350 228.2649 681.9627 306.4353 42.4995 -22847.1563 1557.9494 6.0351 0.0000 4282.9476 -15741.0617 308.6463 -15722.8079 -15722.5446 313.5125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94350 WRITING COORDINATES TO DCD FILE AT STEP 94350 WRITING COORDINATES TO RESTART FILE AT STEP 94350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94400 0 0 0 0 0 0 0 0 0 GPRESSURE: 94400 0 0 0 0 0 0 0 0 0 PRESSAVG: 94400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94400 0 0 0 0 0 0 0 0 0 ENERGY: 94400 260.3743 687.7624 304.2444 43.3718 -22966.3870 1581.5473 6.4171 0.0000 4395.8994 -15686.7703 316.7861 -15667.8527 -15672.8419 311.0870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94400 WRITING COORDINATES TO DCD FILE AT STEP 94400 WRITING COORDINATES TO RESTART FILE AT STEP 94400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94450 0 0 0 0 0 0 0 0 0 GPRESSURE: 94450 0 0 0 0 0 0 0 0 0 PRESSAVG: 94450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94450 0 0 0 0 0 0 0 0 0 ENERGY: 94450 227.3418 723.1193 306.1243 44.2167 -23057.2284 1624.3614 4.6168 0.0000 4383.0237 -15744.4243 315.8582 -15728.5669 -15719.2840 313.1474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94450 WRITING COORDINATES TO DCD FILE AT STEP 94450 WRITING COORDINATES TO RESTART FILE AT STEP 94450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94500 0 0 0 0 0 0 0 0 0 GPRESSURE: 94500 0 0 0 0 0 0 0 0 0 PRESSAVG: 94500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94500 0 0 0 0 0 0 0 0 0 TIMING: 94500 CPU: 9103.72, 0.0968753/step Wall: 9337.86, 0.100155/step, 0.153015 hours remaining, 25584 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 94500 225.1325 706.0211 296.4294 38.5144 -23048.3411 1653.5094 2.1192 0.0000 4259.7157 -15866.8994 306.9721 -15848.0714 -15848.7459 309.4573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 WRITING COORDINATES TO DCD FILE AT STEP 94500 WRITING COORDINATES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94550 0 0 0 0 0 0 0 0 0 GPRESSURE: 94550 0 0 0 0 0 0 0 0 0 PRESSAVG: 94550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94550 0 0 0 0 0 0 0 0 0 ENERGY: 94550 249.8135 684.7200 311.9204 44.5023 -23018.9230 1642.9013 0.7326 0.0000 4190.6363 -15893.6966 301.9940 -15873.9053 -15879.1789 304.6449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94550 WRITING COORDINATES TO DCD FILE AT STEP 94550 WRITING COORDINATES TO RESTART FILE AT STEP 94550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94600 0 0 0 0 0 0 0 0 0 GPRESSURE: 94600 0 0 0 0 0 0 0 0 0 PRESSAVG: 94600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94600 0 0 0 0 0 0 0 0 0 ENERGY: 94600 250.9960 680.1115 308.4046 39.7904 -23047.7890 1657.0097 3.2491 0.0000 4278.0382 -15830.1895 308.2925 -15811.8931 -15811.0513 308.4632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94600 WRITING COORDINATES TO DCD FILE AT STEP 94600 WRITING COORDINATES TO RESTART FILE AT STEP 94600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94650 0 0 0 0 0 0 0 0 0 GPRESSURE: 94650 0 0 0 0 0 0 0 0 0 PRESSAVG: 94650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94650 0 0 0 0 0 0 0 0 0 ENERGY: 94650 234.3253 741.1643 306.3748 40.4908 -23109.5006 1723.3356 0.7199 0.0000 4268.8079 -15794.2821 307.6274 -15778.6548 -15769.1457 306.5276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94650 WRITING COORDINATES TO DCD FILE AT STEP 94650 WRITING COORDINATES TO RESTART FILE AT STEP 94650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94700 0 0 0 0 0 0 0 0 0 GPRESSURE: 94700 0 0 0 0 0 0 0 0 0 PRESSAVG: 94700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94700 0 0 0 0 0 0 0 0 0 ENERGY: 94700 257.0139 694.6217 312.5114 43.5968 -22999.8520 1625.5245 4.6644 0.0000 4212.3414 -15849.5779 303.5582 -15832.1233 -15827.8535 308.4409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94700 WRITING COORDINATES TO DCD FILE AT STEP 94700 WRITING COORDINATES TO RESTART FILE AT STEP 94700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94750 0 0 0 0 0 0 0 0 0 GPRESSURE: 94750 0 0 0 0 0 0 0 0 0 PRESSAVG: 94750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94750 0 0 0 0 0 0 0 0 0 ENERGY: 94750 247.7527 711.4902 303.5080 45.5888 -23085.7350 1665.8445 3.1699 0.0000 4350.8911 -15757.4899 313.5426 -15739.5718 -15740.4505 307.9026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94750 WRITING COORDINATES TO DCD FILE AT STEP 94750 WRITING COORDINATES TO RESTART FILE AT STEP 94750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94800 0 0 0 0 0 0 0 0 0 GPRESSURE: 94800 0 0 0 0 0 0 0 0 0 PRESSAVG: 94800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94800 0 0 0 0 0 0 0 0 0 ENERGY: 94800 260.9016 699.3362 306.9195 39.7187 -23040.0949 1673.0584 1.2273 0.0000 4195.5025 -15863.4307 302.3447 -15845.2635 -15845.4000 306.7267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94800 WRITING COORDINATES TO DCD FILE AT STEP 94800 WRITING COORDINATES TO RESTART FILE AT STEP 94800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94850 0 0 0 0 0 0 0 0 0 GPRESSURE: 94850 0 0 0 0 0 0 0 0 0 PRESSAVG: 94850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94850 0 0 0 0 0 0 0 0 0 ENERGY: 94850 249.2630 739.2889 307.8676 47.1358 -23149.0054 1718.4335 2.8807 0.0000 4273.9179 -15810.2179 307.9956 -15791.9508 -15792.1510 308.4559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94850 WRITING COORDINATES TO DCD FILE AT STEP 94850 WRITING COORDINATES TO RESTART FILE AT STEP 94850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94900 0 0 0 0 0 0 0 0 0 GPRESSURE: 94900 0 0 0 0 0 0 0 0 0 PRESSAVG: 94900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94900 0 0 0 0 0 0 0 0 0 ENERGY: 94900 245.1434 691.6707 307.6504 43.6753 -23213.5339 1755.8986 1.6661 0.0000 4305.2357 -15862.5937 310.2525 -15843.8730 -15844.2293 310.8077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94900 WRITING COORDINATES TO DCD FILE AT STEP 94900 WRITING COORDINATES TO RESTART FILE AT STEP 94900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94950 0 0 0 0 0 0 0 0 0 GPRESSURE: 94950 0 0 0 0 0 0 0 0 0 PRESSAVG: 94950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94950 0 0 0 0 0 0 0 0 0 ENERGY: 94950 230.5496 693.5860 311.0870 44.1571 -23026.0192 1665.2191 1.8473 0.0000 4292.2848 -15787.2885 309.3192 -15769.8694 -15768.3727 309.3780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94950 WRITING COORDINATES TO DCD FILE AT STEP 94950 WRITING COORDINATES TO RESTART FILE AT STEP 94950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95000 0 0 0 0 0 0 0 0 0 GPRESSURE: 95000 0 0 0 0 0 0 0 0 0 PRESSAVG: 95000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95000 0 0 0 0 0 0 0 0 0 TIMING: 95000 CPU: 9152.1, 0.0967593/step Wall: 9387.43, 0.0991268/step, 0.137676 hours remaining, 25584 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 95000 242.4473 707.6390 325.6786 44.8476 -22877.8276 1502.8927 5.2569 0.0000 4279.4071 -15769.6583 308.3912 -15750.7575 -15754.4939 307.9839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95050 0 0 0 0 0 0 0 0 0 GPRESSURE: 95050 0 0 0 0 0 0 0 0 0 PRESSAVG: 95050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95050 0 0 0 0 0 0 0 0 0 ENERGY: 95050 224.3481 687.9510 304.1290 41.3597 -23001.9898 1699.0856 2.7890 0.0000 4293.9033 -15748.4241 309.4358 -15731.2735 -15729.1266 310.4694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95050 WRITING COORDINATES TO DCD FILE AT STEP 95050 WRITING COORDINATES TO RESTART FILE AT STEP 95050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95100 0 0 0 0 0 0 0 0 0 GPRESSURE: 95100 0 0 0 0 0 0 0 0 0 PRESSAVG: 95100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95100 0 0 0 0 0 0 0 0 0 ENERGY: 95100 218.7000 692.8323 310.5629 39.6457 -22957.8199 1628.9268 6.2509 0.0000 4254.2222 -15806.6789 306.5763 -15789.4468 -15786.8061 307.5373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95100 WRITING COORDINATES TO DCD FILE AT STEP 95100 WRITING COORDINATES TO RESTART FILE AT STEP 95100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95150 0 0 0 0 0 0 0 0 0 GPRESSURE: 95150 0 0 0 0 0 0 0 0 0 PRESSAVG: 95150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95150 0 0 0 0 0 0 0 0 0 ENERGY: 95150 219.2421 717.3908 310.4774 45.2563 -22892.4297 1637.5060 5.7435 0.0000 4262.1095 -15694.7040 307.1446 -15676.8768 -15677.4008 307.7741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95150 WRITING COORDINATES TO DCD FILE AT STEP 95150 WRITING COORDINATES TO RESTART FILE AT STEP 95150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95200 0 0 0 0 0 0 0 0 0 GPRESSURE: 95200 0 0 0 0 0 0 0 0 0 PRESSAVG: 95200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95200 0 0 0 0 0 0 0 0 0 ENERGY: 95200 238.6555 695.8154 311.1991 42.3669 -22884.1092 1581.0054 4.5615 0.0000 4391.9157 -15618.5897 316.4990 -15599.0594 -15603.4168 314.6669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95200 WRITING COORDINATES TO DCD FILE AT STEP 95200 WRITING COORDINATES TO RESTART FILE AT STEP 95200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95250 0 0 0 0 0 0 0 0 0 GPRESSURE: 95250 0 0 0 0 0 0 0 0 0 PRESSAVG: 95250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95250 0 0 0 0 0 0 0 0 0 ENERGY: 95250 215.8501 718.6054 317.9753 36.6465 -22929.2673 1701.7758 2.3596 0.0000 4216.0812 -15719.9733 303.8277 -15698.7015 -15709.7079 311.2329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95250 WRITING COORDINATES TO DCD FILE AT STEP 95250 WRITING COORDINATES TO RESTART FILE AT STEP 95250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95300 0 0 0 0 0 0 0 0 0 GPRESSURE: 95300 0 0 0 0 0 0 0 0 0 PRESSAVG: 95300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95300 0 0 0 0 0 0 0 0 0 ENERGY: 95300 227.8254 693.6629 302.1273 33.6956 -22993.3811 1675.0780 3.1855 0.0000 4364.2434 -15693.5630 314.5048 -15677.6090 -15668.4793 311.6013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95300 WRITING COORDINATES TO DCD FILE AT STEP 95300 WRITING COORDINATES TO RESTART FILE AT STEP 95300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95350 0 0 0 0 0 0 0 0 0 GPRESSURE: 95350 0 0 0 0 0 0 0 0 0 PRESSAVG: 95350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95350 0 0 0 0 0 0 0 0 0 ENERGY: 95350 243.7996 687.2530 298.4684 40.7531 -22930.6721 1624.6529 4.3464 0.0000 4361.8753 -15669.5233 314.3342 -15650.5600 -15653.0390 314.4530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95350 WRITING COORDINATES TO DCD FILE AT STEP 95350 WRITING COORDINATES TO RESTART FILE AT STEP 95350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95400 0 0 0 0 0 0 0 0 0 GPRESSURE: 95400 0 0 0 0 0 0 0 0 0 PRESSAVG: 95400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95400 0 0 0 0 0 0 0 0 0 ENERGY: 95400 202.8856 702.3068 310.9282 40.6227 -22968.3595 1652.7507 6.9514 0.0000 4367.3323 -15684.5819 314.7274 -15665.4114 -15670.0087 313.0461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95400 WRITING COORDINATES TO DCD FILE AT STEP 95400 WRITING COORDINATES TO RESTART FILE AT STEP 95400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95450 0 0 0 0 0 0 0 0 0 GPRESSURE: 95450 0 0 0 0 0 0 0 0 0 PRESSAVG: 95450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95450 0 0 0 0 0 0 0 0 0 ENERGY: 95450 244.9731 716.0543 295.2302 41.0041 -22868.7483 1627.1337 3.9319 0.0000 4262.4196 -15678.0014 307.1670 -15660.3516 -15657.6434 311.6689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95450 WRITING COORDINATES TO DCD FILE AT STEP 95450 WRITING COORDINATES TO RESTART FILE AT STEP 95450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95500 0 0 0 0 0 0 0 0 0 GPRESSURE: 95500 0 0 0 0 0 0 0 0 0 PRESSAVG: 95500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95500 0 0 0 0 0 0 0 0 0 TIMING: 95500 CPU: 9200.3, 0.0963993/step Wall: 9436.72, 0.0985866/step, 0.123233 hours remaining, 25584 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 95500 243.7585 703.3839 303.5027 47.9069 -22893.4631 1594.0561 4.6696 0.0000 4304.5221 -15691.6633 310.2011 -15673.7659 -15672.5358 309.0030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 WRITING COORDINATES TO DCD FILE AT STEP 95500 WRITING COORDINATES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95550 0 0 0 0 0 0 0 0 0 GPRESSURE: 95550 0 0 0 0 0 0 0 0 0 PRESSAVG: 95550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95550 0 0 0 0 0 0 0 0 0 ENERGY: 95550 217.6355 701.4724 314.5577 48.2938 -22922.0978 1612.5095 4.6212 0.0000 4303.8655 -15719.1421 310.1537 -15702.1203 -15697.5570 309.6610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95550 WRITING COORDINATES TO DCD FILE AT STEP 95550 WRITING COORDINATES TO RESTART FILE AT STEP 95550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95600 0 0 0 0 0 0 0 0 0 GPRESSURE: 95600 0 0 0 0 0 0 0 0 0 PRESSAVG: 95600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95600 0 0 0 0 0 0 0 0 0 ENERGY: 95600 226.0220 676.2345 307.5481 32.9752 -22879.1558 1675.0722 5.4868 0.0000 4278.6095 -15677.2074 308.3337 -15661.8416 -15653.0350 307.9240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95600 WRITING COORDINATES TO DCD FILE AT STEP 95600 WRITING COORDINATES TO RESTART FILE AT STEP 95600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95650 0 0 0 0 0 0 0 0 0 GPRESSURE: 95650 0 0 0 0 0 0 0 0 0 PRESSAVG: 95650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95650 0 0 0 0 0 0 0 0 0 ENERGY: 95650 232.8143 684.8346 305.3483 37.3483 -23060.8883 1810.2622 3.1097 0.0000 4295.8633 -15691.3075 309.5771 -15673.6771 -15672.2553 309.5379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95650 WRITING COORDINATES TO DCD FILE AT STEP 95650 WRITING COORDINATES TO RESTART FILE AT STEP 95650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95700 0 0 0 0 0 0 0 0 0 GPRESSURE: 95700 0 0 0 0 0 0 0 0 0 PRESSAVG: 95700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95700 0 0 0 0 0 0 0 0 0 ENERGY: 95700 248.6520 681.2610 303.7768 36.7609 -22938.8281 1737.9212 4.9647 0.0000 4180.1614 -15745.3300 301.2391 -15725.5283 -15733.3330 307.8633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95700 WRITING COORDINATES TO DCD FILE AT STEP 95700 WRITING COORDINATES TO RESTART FILE AT STEP 95700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95750 0 0 0 0 0 0 0 0 0 GPRESSURE: 95750 0 0 0 0 0 0 0 0 0 PRESSAVG: 95750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95750 0 0 0 0 0 0 0 0 0 ENERGY: 95750 242.1606 697.1783 331.6779 34.5132 -23002.0048 1661.4608 3.7715 0.0000 4261.6846 -15769.5578 307.1140 -15750.8065 -15752.5051 310.1479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95750 WRITING COORDINATES TO DCD FILE AT STEP 95750 WRITING COORDINATES TO RESTART FILE AT STEP 95750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95800 0 0 0 0 0 0 0 0 0 GPRESSURE: 95800 0 0 0 0 0 0 0 0 0 PRESSAVG: 95800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95800 0 0 0 0 0 0 0 0 0 ENERGY: 95800 212.0327 699.9614 306.7408 40.7152 -22956.5756 1589.4372 2.1705 0.0000 4322.6151 -15782.9027 311.5049 -15766.6310 -15760.1739 308.1651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95800 WRITING COORDINATES TO DCD FILE AT STEP 95800 WRITING COORDINATES TO RESTART FILE AT STEP 95800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95850 0 0 0 0 0 0 0 0 0 GPRESSURE: 95850 0 0 0 0 0 0 0 0 0 PRESSAVG: 95850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95850 0 0 0 0 0 0 0 0 0 ENERGY: 95850 219.8858 699.5097 317.1159 36.1271 -22966.7732 1629.9428 0.7273 0.0000 4286.7556 -15776.7090 308.9207 -15759.3198 -15756.5616 307.1520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95850 WRITING COORDINATES TO DCD FILE AT STEP 95850 WRITING COORDINATES TO RESTART FILE AT STEP 95850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95900 0 0 0 0 0 0 0 0 0 GPRESSURE: 95900 0 0 0 0 0 0 0 0 0 PRESSAVG: 95900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95900 0 0 0 0 0 0 0 0 0 ENERGY: 95900 291.3898 712.6746 313.9764 36.1014 -22984.7813 1601.2182 4.3424 0.0000 4279.6256 -15745.4530 308.4069 -15725.0833 -15733.4915 309.6186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95900 WRITING COORDINATES TO DCD FILE AT STEP 95900 WRITING COORDINATES TO RESTART FILE AT STEP 95900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95950 0 0 0 0 0 0 0 0 0 GPRESSURE: 95950 0 0 0 0 0 0 0 0 0 PRESSAVG: 95950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95950 0 0 0 0 0 0 0 0 0 ENERGY: 95950 225.5674 713.2671 313.4713 43.3042 -22993.7740 1606.2750 3.3427 0.0000 4366.2732 -15722.2730 314.6511 -15704.2034 -15703.5340 311.0111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95950 WRITING COORDINATES TO DCD FILE AT STEP 95950 WRITING COORDINATES TO RESTART FILE AT STEP 95950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96000 0 0 0 0 0 0 0 0 0 GPRESSURE: 96000 0 0 0 0 0 0 0 0 0 PRESSAVG: 96000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96000 0 0 0 0 0 0 0 0 0 TIMING: 96000 CPU: 9248.4, 0.0961894/step Wall: 9486.09, 0.0987391/step, 0.10971 hours remaining, 25584 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 96000 218.7148 712.8173 323.2303 42.4262 -22983.6636 1620.4338 4.1511 0.0000 4282.4238 -15779.4663 308.6086 -15762.3713 -15757.5866 309.1377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 WRITING COORDINATES TO DCD FILE AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96050 0 0 0 0 0 0 0 0 0 GPRESSURE: 96050 0 0 0 0 0 0 0 0 0 PRESSAVG: 96050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96050 0 0 0 0 0 0 0 0 0 ENERGY: 96050 238.3560 680.5029 304.4185 47.7372 -22961.8192 1611.8104 3.6188 0.0000 4268.1328 -15807.2424 307.5787 -15789.0263 -15787.3187 307.0946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96050 WRITING COORDINATES TO DCD FILE AT STEP 96050 WRITING COORDINATES TO RESTART FILE AT STEP 96050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96100 0 0 0 0 0 0 0 0 0 GPRESSURE: 96100 0 0 0 0 0 0 0 0 0 PRESSAVG: 96100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96100 0 0 0 0 0 0 0 0 0 ENERGY: 96100 255.0899 704.7627 288.4015 35.2741 -22873.2351 1546.1541 4.0973 0.0000 4183.1990 -15856.2566 301.4580 -15838.7630 -15835.8780 304.0845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96100 WRITING COORDINATES TO DCD FILE AT STEP 96100 WRITING COORDINATES TO RESTART FILE AT STEP 96100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96150 0 0 0 0 0 0 0 0 0 GPRESSURE: 96150 0 0 0 0 0 0 0 0 0 PRESSAVG: 96150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96150 0 0 0 0 0 0 0 0 0 ENERGY: 96150 233.3849 733.4244 320.8609 40.4322 -22878.3179 1616.9831 3.4756 0.0000 4165.4683 -15764.2885 300.1803 -15745.3017 -15748.4480 303.9786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96150 WRITING COORDINATES TO DCD FILE AT STEP 96150 WRITING COORDINATES TO RESTART FILE AT STEP 96150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96200 0 0 0 0 0 0 0 0 0 GPRESSURE: 96200 0 0 0 0 0 0 0 0 0 PRESSAVG: 96200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96200 0 0 0 0 0 0 0 0 0 ENERGY: 96200 259.7868 699.0899 306.0601 42.3109 -23015.4988 1715.0575 1.1106 0.0000 4252.6816 -15739.4014 306.4652 -15721.2879 -15720.7107 308.0581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96200 WRITING COORDINATES TO DCD FILE AT STEP 96200 WRITING COORDINATES TO RESTART FILE AT STEP 96200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96250 0 0 0 0 0 0 0 0 0 GPRESSURE: 96250 0 0 0 0 0 0 0 0 0 PRESSAVG: 96250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96250 0 0 0 0 0 0 0 0 0 ENERGY: 96250 235.9147 741.8078 309.1039 46.5311 -23030.7184 1689.0146 3.2024 0.0000 4310.4321 -15694.7118 310.6270 -15676.4431 -15676.9502 310.9402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96250 WRITING COORDINATES TO DCD FILE AT STEP 96250 WRITING COORDINATES TO RESTART FILE AT STEP 96250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96300 0 0 0 0 0 0 0 0 0 GPRESSURE: 96300 0 0 0 0 0 0 0 0 0 PRESSAVG: 96300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96300 0 0 0 0 0 0 0 0 0 ENERGY: 96300 217.2200 670.4858 299.5810 35.8928 -22892.3899 1592.4949 4.4510 0.0000 4273.9231 -15798.3414 307.9960 -15779.9378 -15779.2262 306.9661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96300 WRITING COORDINATES TO DCD FILE AT STEP 96300 WRITING COORDINATES TO RESTART FILE AT STEP 96300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96350 0 0 0 0 0 0 0 0 0 GPRESSURE: 96350 0 0 0 0 0 0 0 0 0 PRESSAVG: 96350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96350 0 0 0 0 0 0 0 0 0 ENERGY: 96350 247.1322 690.1696 296.4330 41.9702 -22891.2903 1549.4198 6.7215 0.0000 4288.1349 -15771.3091 309.0201 -15753.5292 -15752.2203 306.4682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96350 WRITING COORDINATES TO DCD FILE AT STEP 96350 WRITING COORDINATES TO RESTART FILE AT STEP 96350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96400 0 0 0 0 0 0 0 0 0 GPRESSURE: 96400 0 0 0 0 0 0 0 0 0 PRESSAVG: 96400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96400 0 0 0 0 0 0 0 0 0 ENERGY: 96400 216.7408 710.5501 310.4510 45.3072 -22903.3764 1625.0590 5.2233 0.0000 4249.3648 -15740.6804 306.2262 -15721.8066 -15725.0536 307.7933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96400 WRITING COORDINATES TO DCD FILE AT STEP 96400 WRITING COORDINATES TO RESTART FILE AT STEP 96400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96450 0 0 0 0 0 0 0 0 0 GPRESSURE: 96450 0 0 0 0 0 0 0 0 0 PRESSAVG: 96450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96450 0 0 0 0 0 0 0 0 0 ENERGY: 96450 228.8575 728.6702 297.9880 43.5798 -22865.3309 1545.3418 3.8801 0.0000 4266.4652 -15750.5483 307.4585 -15732.0531 -15733.8578 305.6814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96450 WRITING COORDINATES TO DCD FILE AT STEP 96450 WRITING COORDINATES TO RESTART FILE AT STEP 96450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96500 0 0 0 0 0 0 0 0 0 GPRESSURE: 96500 0 0 0 0 0 0 0 0 0 PRESSAVG: 96500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96500 0 0 0 0 0 0 0 0 0 TIMING: 96500 CPU: 9296.44, 0.0960774/step Wall: 9535.75, 0.0993268/step, 0.0965677 hours remaining, 25584 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 96500 239.8388 689.6974 313.9370 39.4498 -22917.7105 1620.8995 2.0250 0.0000 4269.3593 -15742.5037 307.6671 -15724.0598 -15725.0164 307.9045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 WRITING COORDINATES TO DCD FILE AT STEP 96500 WRITING COORDINATES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96550 0 0 0 0 0 0 0 0 0 GPRESSURE: 96550 0 0 0 0 0 0 0 0 0 PRESSAVG: 96550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96550 0 0 0 0 0 0 0 0 0 ENERGY: 96550 245.8883 696.6319 304.7419 37.9356 -22943.0555 1619.2435 6.2331 0.0000 4286.3201 -15746.0612 308.8894 -15726.6366 -15732.1932 307.9792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96550 WRITING COORDINATES TO DCD FILE AT STEP 96550 WRITING COORDINATES TO RESTART FILE AT STEP 96550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96600 0 0 0 0 0 0 0 0 0 GPRESSURE: 96600 0 0 0 0 0 0 0 0 0 PRESSAVG: 96600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96600 0 0 0 0 0 0 0 0 0 ENERGY: 96600 228.9789 708.8810 302.7624 45.0824 -22993.4485 1665.7804 3.3682 0.0000 4335.2088 -15703.3864 312.4125 -15685.1825 -15685.9113 309.7593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96600 WRITING COORDINATES TO DCD FILE AT STEP 96600 WRITING COORDINATES TO RESTART FILE AT STEP 96600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96650 0 0 0 0 0 0 0 0 0 GPRESSURE: 96650 0 0 0 0 0 0 0 0 0 PRESSAVG: 96650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96650 0 0 0 0 0 0 0 0 0 ENERGY: 96650 225.4103 732.0121 308.8158 42.2335 -22877.8229 1615.6384 7.4271 0.0000 4237.4473 -15708.8384 305.3674 -15691.7167 -15687.8985 308.6669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96650 WRITING COORDINATES TO DCD FILE AT STEP 96650 WRITING COORDINATES TO RESTART FILE AT STEP 96650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96700 0 0 0 0 0 0 0 0 0 GPRESSURE: 96700 0 0 0 0 0 0 0 0 0 PRESSAVG: 96700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96700 0 0 0 0 0 0 0 0 0 ENERGY: 96700 237.7270 710.1669 299.0376 46.7034 -22891.3605 1666.0151 4.6538 0.0000 4291.4119 -15635.6448 309.2563 -15618.0505 -15615.5345 310.0815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96700 WRITING COORDINATES TO DCD FILE AT STEP 96700 WRITING COORDINATES TO RESTART FILE AT STEP 96700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96750 0 0 0 0 0 0 0 0 0 GPRESSURE: 96750 0 0 0 0 0 0 0 0 0 PRESSAVG: 96750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96750 0 0 0 0 0 0 0 0 0 ENERGY: 96750 220.5021 750.3700 294.5805 35.6212 -22832.0359 1634.5070 4.3348 0.0000 4261.0645 -15631.0558 307.0693 -15612.7352 -15612.3276 311.3799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96750 WRITING COORDINATES TO DCD FILE AT STEP 96750 WRITING COORDINATES TO RESTART FILE AT STEP 96750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96800 0 0 0 0 0 0 0 0 0 GPRESSURE: 96800 0 0 0 0 0 0 0 0 0 PRESSAVG: 96800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96800 0 0 0 0 0 0 0 0 0 ENERGY: 96800 225.6575 749.4743 285.5549 35.9558 -22878.7813 1672.5902 5.1627 0.0000 4316.0420 -15588.3438 311.0312 -15570.1282 -15570.1632 312.0694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96800 WRITING COORDINATES TO DCD FILE AT STEP 96800 WRITING COORDINATES TO RESTART FILE AT STEP 96800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96850 0 0 0 0 0 0 0 0 0 GPRESSURE: 96850 0 0 0 0 0 0 0 0 0 PRESSAVG: 96850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96850 0 0 0 0 0 0 0 0 0 ENERGY: 96850 216.3107 723.5064 295.3241 45.1555 -22711.1502 1535.0778 4.0550 0.0000 4282.6671 -15609.0536 308.6261 -15590.2589 -15592.6950 311.1339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96850 WRITING COORDINATES TO DCD FILE AT STEP 96850 WRITING COORDINATES TO RESTART FILE AT STEP 96850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96900 0 0 0 0 0 0 0 0 0 GPRESSURE: 96900 0 0 0 0 0 0 0 0 0 PRESSAVG: 96900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96900 0 0 0 0 0 0 0 0 0 ENERGY: 96900 222.2305 732.4565 295.6876 50.9851 -22693.7166 1474.0557 6.6753 0.0000 4261.4191 -15650.2068 307.0949 -15629.1801 -15639.3629 309.0879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96900 WRITING COORDINATES TO DCD FILE AT STEP 96900 WRITING COORDINATES TO RESTART FILE AT STEP 96900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96950 0 0 0 0 0 0 0 0 0 GPRESSURE: 96950 0 0 0 0 0 0 0 0 0 PRESSAVG: 96950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96950 0 0 0 0 0 0 0 0 0 ENERGY: 96950 232.9786 677.9372 299.5044 52.4229 -22868.7336 1560.5122 7.0150 0.0000 4338.1030 -15700.2603 312.6210 -15682.7145 -15679.2306 309.3025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96950 WRITING COORDINATES TO DCD FILE AT STEP 96950 WRITING COORDINATES TO RESTART FILE AT STEP 96950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97000 0 0 0 0 0 0 0 0 0 GPRESSURE: 97000 0 0 0 0 0 0 0 0 0 PRESSAVG: 97000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97000 0 0 0 0 0 0 0 0 0 TIMING: 97000 CPU: 9344.19, 0.0955035/step Wall: 9584.89, 0.0982713/step, 0.0818928 hours remaining, 25584 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 97000 246.0679 728.4133 304.2549 42.8610 -22970.3040 1632.2830 3.8020 0.0000 4293.3065 -15719.3154 309.3928 -15699.7952 -15703.9546 309.4523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 WRITING COORDINATES TO DCD FILE AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97050 0 0 0 0 0 0 0 0 0 GPRESSURE: 97050 0 0 0 0 0 0 0 0 0 PRESSAVG: 97050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97050 0 0 0 0 0 0 0 0 0 ENERGY: 97050 250.0914 709.6359 305.6496 42.7141 -22984.2691 1673.5239 7.3805 0.0000 4306.6098 -15688.6639 310.3515 -15670.4811 -15670.8669 307.2419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97050 WRITING COORDINATES TO DCD FILE AT STEP 97050 WRITING COORDINATES TO RESTART FILE AT STEP 97050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97100 0 0 0 0 0 0 0 0 0 GPRESSURE: 97100 0 0 0 0 0 0 0 0 0 PRESSAVG: 97100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97100 0 0 0 0 0 0 0 0 0 ENERGY: 97100 241.6748 695.1377 288.4305 35.9595 -22996.7868 1676.2536 2.1535 0.0000 4327.3862 -15729.7912 311.8487 -15712.5760 -15708.8404 309.1782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97100 WRITING COORDINATES TO DCD FILE AT STEP 97100 WRITING COORDINATES TO RESTART FILE AT STEP 97100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97150 0 0 0 0 0 0 0 0 0 GPRESSURE: 97150 0 0 0 0 0 0 0 0 0 PRESSAVG: 97150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97150 0 0 0 0 0 0 0 0 0 ENERGY: 97150 247.3468 726.8389 297.6968 41.8886 -22949.6638 1609.3700 10.1397 0.0000 4273.5113 -15742.8716 307.9663 -15722.4242 -15730.5955 307.8426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97150 WRITING COORDINATES TO DCD FILE AT STEP 97150 WRITING COORDINATES TO RESTART FILE AT STEP 97150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97200 0 0 0 0 0 0 0 0 0 GPRESSURE: 97200 0 0 0 0 0 0 0 0 0 PRESSAVG: 97200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97200 0 0 0 0 0 0 0 0 0 ENERGY: 97200 230.2869 745.0320 301.9107 36.5188 -22955.9565 1642.0932 4.7329 0.0000 4244.6612 -15750.7208 305.8873 -15732.9766 -15730.3890 306.2357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97200 WRITING COORDINATES TO DCD FILE AT STEP 97200 WRITING COORDINATES TO RESTART FILE AT STEP 97200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97250 0 0 0 0 0 0 0 0 0 GPRESSURE: 97250 0 0 0 0 0 0 0 0 0 PRESSAVG: 97250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97250 0 0 0 0 0 0 0 0 0 ENERGY: 97250 232.6124 711.8567 301.4587 41.0029 -23010.0403 1602.0481 5.5144 0.0000 4323.7774 -15791.7697 311.5887 -15773.6805 -15774.0083 309.3145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97250 WRITING COORDINATES TO DCD FILE AT STEP 97250 WRITING COORDINATES TO RESTART FILE AT STEP 97250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97300 0 0 0 0 0 0 0 0 0 GPRESSURE: 97300 0 0 0 0 0 0 0 0 0 PRESSAVG: 97300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97300 0 0 0 0 0 0 0 0 0 ENERGY: 97300 237.2403 681.2749 307.7334 44.0509 -22985.9895 1696.6443 1.5429 0.0000 4250.1111 -15767.3916 306.2800 -15750.7746 -15746.3336 307.7208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97300 WRITING COORDINATES TO DCD FILE AT STEP 97300 WRITING COORDINATES TO RESTART FILE AT STEP 97300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97350 0 0 0 0 0 0 0 0 0 GPRESSURE: 97350 0 0 0 0 0 0 0 0 0 PRESSAVG: 97350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97350 0 0 0 0 0 0 0 0 0 ENERGY: 97350 252.9283 696.1746 291.1622 35.6117 -22900.2415 1554.0187 2.8816 0.0000 4348.8788 -15718.5856 313.3976 -15699.9712 -15701.3759 308.6884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97350 WRITING COORDINATES TO DCD FILE AT STEP 97350 WRITING COORDINATES TO RESTART FILE AT STEP 97350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97400 0 0 0 0 0 0 0 0 0 GPRESSURE: 97400 0 0 0 0 0 0 0 0 0 PRESSAVG: 97400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97400 0 0 0 0 0 0 0 0 0 ENERGY: 97400 260.3971 720.2787 302.6001 43.2464 -22982.9964 1622.8094 6.2933 0.0000 4282.3908 -15744.9806 308.6062 -15726.2337 -15725.9382 311.9018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97400 WRITING COORDINATES TO DCD FILE AT STEP 97400 WRITING COORDINATES TO RESTART FILE AT STEP 97400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97450 0 0 0 0 0 0 0 0 0 GPRESSURE: 97450 0 0 0 0 0 0 0 0 0 PRESSAVG: 97450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97450 0 0 0 0 0 0 0 0 0 ENERGY: 97450 244.1497 762.2014 300.1633 36.5808 -22955.8659 1608.3684 7.5666 0.0000 4225.9595 -15770.8761 304.5395 -15750.6147 -15757.8046 307.7392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97450 WRITING COORDINATES TO DCD FILE AT STEP 97450 WRITING COORDINATES TO RESTART FILE AT STEP 97450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97500 0 0 0 0 0 0 0 0 0 GPRESSURE: 97500 0 0 0 0 0 0 0 0 0 PRESSAVG: 97500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97500 0 0 0 0 0 0 0 0 0 TIMING: 97500 CPU: 9392.15, 0.0959234/step Wall: 9634.09, 0.0984002/step, 0.0683334 hours remaining, 25584 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 97500 236.2012 704.3168 313.2927 46.0867 -23042.9270 1701.5533 5.5564 0.0000 4274.8543 -15761.0655 308.0631 -15743.7482 -15739.7190 308.3458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 WRITING COORDINATES TO DCD FILE AT STEP 97500 WRITING COORDINATES TO RESTART FILE AT STEP 97500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97550 0 0 0 0 0 0 0 0 0 GPRESSURE: 97550 0 0 0 0 0 0 0 0 0 PRESSAVG: 97550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97550 0 0 0 0 0 0 0 0 0 ENERGY: 97550 261.2577 695.8939 297.4865 29.7160 -22999.8839 1600.7875 5.3107 0.0000 4352.8480 -15756.5836 313.6836 -15736.7053 -15744.3525 309.2292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97550 WRITING COORDINATES TO DCD FILE AT STEP 97550 WRITING COORDINATES TO RESTART FILE AT STEP 97550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97600 0 0 0 0 0 0 0 0 0 GPRESSURE: 97600 0 0 0 0 0 0 0 0 0 PRESSAVG: 97600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97600 0 0 0 0 0 0 0 0 0 ENERGY: 97600 213.2873 711.8686 297.5378 36.9320 -22964.2260 1668.0606 5.1166 0.0000 4304.4431 -15726.9799 310.1954 -15707.0655 -15715.3223 309.0910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97600 WRITING COORDINATES TO DCD FILE AT STEP 97600 WRITING COORDINATES TO RESTART FILE AT STEP 97600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97650 0 0 0 0 0 0 0 0 0 GPRESSURE: 97650 0 0 0 0 0 0 0 0 0 PRESSAVG: 97650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97650 0 0 0 0 0 0 0 0 0 ENERGY: 97650 244.4856 734.6430 283.2425 37.0226 -22993.9352 1646.5040 5.9694 0.0000 4306.4705 -15735.5976 310.3415 -15719.8953 -15712.2126 308.9155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97650 WRITING COORDINATES TO DCD FILE AT STEP 97650 WRITING COORDINATES TO RESTART FILE AT STEP 97650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97700 0 0 0 0 0 0 0 0 0 GPRESSURE: 97700 0 0 0 0 0 0 0 0 0 PRESSAVG: 97700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97700 0 0 0 0 0 0 0 0 0 ENERGY: 97700 253.5122 725.0704 290.6393 44.8257 -22990.4718 1582.5282 2.1546 0.0000 4328.7735 -15762.9680 311.9487 -15744.1610 -15747.4592 309.2990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97700 WRITING COORDINATES TO DCD FILE AT STEP 97700 WRITING COORDINATES TO RESTART FILE AT STEP 97700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97750 0 0 0 0 0 0 0 0 0 GPRESSURE: 97750 0 0 0 0 0 0 0 0 0 PRESSAVG: 97750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97750 0 0 0 0 0 0 0 0 0 ENERGY: 97750 224.8613 703.6008 313.6544 39.5448 -22939.8319 1585.7186 3.0105 0.0000 4218.9849 -15850.4567 304.0369 -15831.0011 -15836.0232 307.2303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97750 WRITING COORDINATES TO DCD FILE AT STEP 97750 WRITING COORDINATES TO RESTART FILE AT STEP 97750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97800 0 0 0 0 0 0 0 0 0 GPRESSURE: 97800 0 0 0 0 0 0 0 0 0 PRESSAVG: 97800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97800 0 0 0 0 0 0 0 0 0 ENERGY: 97800 246.3998 713.9084 292.4408 44.7645 -23057.3099 1641.2766 3.1853 0.0000 4304.9237 -15810.4109 310.2300 -15792.5444 -15792.8522 305.8651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97800 WRITING COORDINATES TO DCD FILE AT STEP 97800 WRITING COORDINATES TO RESTART FILE AT STEP 97800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97850 0 0 0 0 0 0 0 0 0 GPRESSURE: 97850 0 0 0 0 0 0 0 0 0 PRESSAVG: 97850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97850 0 0 0 0 0 0 0 0 0 ENERGY: 97850 230.9330 703.6409 296.8525 49.7378 -23041.4822 1655.8656 2.5298 0.0000 4268.6520 -15833.2708 307.6161 -15815.5128 -15814.8290 309.2842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97850 WRITING COORDINATES TO DCD FILE AT STEP 97850 WRITING COORDINATES TO RESTART FILE AT STEP 97850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97900 0 0 0 0 0 0 0 0 0 GPRESSURE: 97900 0 0 0 0 0 0 0 0 0 PRESSAVG: 97900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97900 0 0 0 0 0 0 0 0 0 ENERGY: 97900 241.7919 727.4294 305.9403 42.5080 -23035.3955 1625.8576 1.3685 0.0000 4285.2434 -15805.2564 308.8118 -15787.0329 -15788.5434 308.3636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97900 WRITING COORDINATES TO DCD FILE AT STEP 97900 WRITING COORDINATES TO RESTART FILE AT STEP 97900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97950 0 0 0 0 0 0 0 0 0 GPRESSURE: 97950 0 0 0 0 0 0 0 0 0 PRESSAVG: 97950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97950 0 0 0 0 0 0 0 0 0 ENERGY: 97950 255.1918 713.3698 311.7041 47.7874 -22846.1193 1526.1440 3.7052 0.0000 4209.0604 -15779.1567 303.3217 -15761.1414 -15759.6474 305.3988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97950 WRITING COORDINATES TO DCD FILE AT STEP 97950 WRITING COORDINATES TO RESTART FILE AT STEP 97950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98000 0 0 0 0 0 0 0 0 0 GPRESSURE: 98000 0 0 0 0 0 0 0 0 0 PRESSAVG: 98000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98000 0 0 0 0 0 0 0 0 0 TIMING: 98000 CPU: 9440.3, 0.0962914/step Wall: 9683.38, 0.0985899/step, 0.0547722 hours remaining, 25584 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 98000 260.9184 704.1249 317.8217 43.0886 -23062.1276 1627.2085 3.0058 0.0000 4371.4425 -15734.5171 315.0236 -15717.6493 -15711.7434 309.1121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE AT STEP 98000 WRITING COORDINATES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98050 0 0 0 0 0 0 0 0 0 GPRESSURE: 98050 0 0 0 0 0 0 0 0 0 PRESSAVG: 98050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98050 0 0 0 0 0 0 0 0 0 ENERGY: 98050 242.1516 717.6330 291.9404 41.0493 -23023.7739 1699.3027 4.1204 0.0000 4307.8618 -15719.7146 310.4417 -15702.5880 -15698.0711 312.0391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98050 WRITING COORDINATES TO DCD FILE AT STEP 98050 WRITING COORDINATES TO RESTART FILE AT STEP 98050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98100 0 0 0 0 0 0 0 0 0 GPRESSURE: 98100 0 0 0 0 0 0 0 0 0 PRESSAVG: 98100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98100 0 0 0 0 0 0 0 0 0 ENERGY: 98100 238.9635 701.4189 319.9150 40.7694 -23030.6136 1694.5830 3.9992 0.0000 4298.0332 -15732.9313 309.7335 -15716.8543 -15708.8311 312.9111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98100 WRITING COORDINATES TO DCD FILE AT STEP 98100 WRITING COORDINATES TO RESTART FILE AT STEP 98100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98150 0 0 0 0 0 0 0 0 0 GPRESSURE: 98150 0 0 0 0 0 0 0 0 0 PRESSAVG: 98150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98150 0 0 0 0 0 0 0 0 0 ENERGY: 98150 235.3845 696.4722 310.5497 44.0498 -22777.6060 1491.2722 2.1948 0.0000 4306.8883 -15690.7945 310.3716 -15674.7335 -15669.1294 307.5936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98150 WRITING COORDINATES TO DCD FILE AT STEP 98150 WRITING COORDINATES TO RESTART FILE AT STEP 98150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98200 0 0 0 0 0 0 0 0 0 GPRESSURE: 98200 0 0 0 0 0 0 0 0 0 PRESSAVG: 98200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98200 0 0 0 0 0 0 0 0 0 ENERGY: 98200 238.4238 710.9677 285.2756 43.7743 -23005.9416 1659.7744 3.6131 0.0000 4336.5054 -15727.6074 312.5059 -15709.3982 -15710.5606 310.3517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98200 WRITING COORDINATES TO DCD FILE AT STEP 98200 WRITING COORDINATES TO RESTART FILE AT STEP 98200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98250 0 0 0 0 0 0 0 0 0 GPRESSURE: 98250 0 0 0 0 0 0 0 0 0 PRESSAVG: 98250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98250 0 0 0 0 0 0 0 0 0 ENERGY: 98250 250.7452 730.5828 306.7718 43.1663 -22862.8069 1475.9627 3.6111 0.0000 4355.9418 -15696.0252 313.9066 -15675.8366 -15683.0871 310.2278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98250 WRITING COORDINATES TO DCD FILE AT STEP 98250 WRITING COORDINATES TO RESTART FILE AT STEP 98250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98300 0 0 0 0 0 0 0 0 0 GPRESSURE: 98300 0 0 0 0 0 0 0 0 0 PRESSAVG: 98300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98300 0 0 0 0 0 0 0 0 0 ENERGY: 98300 229.6769 754.5744 298.3234 35.5187 -22897.7570 1603.6908 3.1931 0.0000 4286.9352 -15685.8445 308.9337 -15666.6367 -15670.1679 313.0783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98300 WRITING COORDINATES TO DCD FILE AT STEP 98300 WRITING COORDINATES TO RESTART FILE AT STEP 98300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98350 0 0 0 0 0 0 0 0 0 GPRESSURE: 98350 0 0 0 0 0 0 0 0 0 PRESSAVG: 98350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98350 0 0 0 0 0 0 0 0 0 ENERGY: 98350 230.5282 691.7113 283.4405 46.1693 -23120.5215 1786.4291 5.3760 0.0000 4418.9449 -15657.9224 318.4468 -15639.8142 -15638.6605 315.6621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98350 WRITING COORDINATES TO DCD FILE AT STEP 98350 WRITING COORDINATES TO RESTART FILE AT STEP 98350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98400 0 0 0 0 0 0 0 0 0 GPRESSURE: 98400 0 0 0 0 0 0 0 0 0 PRESSAVG: 98400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98400 0 0 0 0 0 0 0 0 0 ENERGY: 98400 232.0377 754.0862 299.9870 39.3843 -22981.8042 1668.9839 6.1217 0.0000 4361.6778 -15619.5256 314.3199 -15601.6124 -15600.2412 312.8950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98400 WRITING COORDINATES TO DCD FILE AT STEP 98400 WRITING COORDINATES TO RESTART FILE AT STEP 98400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98450 0 0 0 0 0 0 0 0 0 GPRESSURE: 98450 0 0 0 0 0 0 0 0 0 PRESSAVG: 98450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98450 0 0 0 0 0 0 0 0 0 ENERGY: 98450 233.2127 707.8119 300.2802 41.8372 -22872.9062 1608.1653 5.2460 0.0000 4357.6323 -15618.7206 314.0284 -15600.3699 -15600.7577 312.9624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98450 WRITING COORDINATES TO DCD FILE AT STEP 98450 WRITING COORDINATES TO RESTART FILE AT STEP 98450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98500 0 0 0 0 0 0 0 0 0 GPRESSURE: 98500 0 0 0 0 0 0 0 0 0 PRESSAVG: 98500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98500 0 0 0 0 0 0 0 0 0 TIMING: 98500 CPU: 9488.59, 0.0965873/step Wall: 9733.16, 0.0995502/step, 0.0414792 hours remaining, 25584 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 98500 231.6011 739.8670 292.8369 35.5962 -23124.0385 1738.4657 3.3230 0.0000 4398.9427 -15683.4058 317.0054 -15664.5212 -15665.6909 312.5209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98500 WRITING COORDINATES TO DCD FILE AT STEP 98500 WRITING COORDINATES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98550 0 0 0 0 0 0 0 0 0 GPRESSURE: 98550 0 0 0 0 0 0 0 0 0 PRESSAVG: 98550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98550 0 0 0 0 0 0 0 0 0 ENERGY: 98550 233.8442 738.9632 297.2631 50.5743 -22986.8541 1696.0765 3.5494 0.0000 4193.5320 -15773.0514 302.2027 -15755.0507 -15752.4994 311.5730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98550 WRITING COORDINATES TO DCD FILE AT STEP 98550 WRITING COORDINATES TO RESTART FILE AT STEP 98550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98600 0 0 0 0 0 0 0 0 0 GPRESSURE: 98600 0 0 0 0 0 0 0 0 0 PRESSAVG: 98600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98600 0 0 0 0 0 0 0 0 0 ENERGY: 98600 226.1907 696.5733 297.8740 43.9733 -22845.0699 1494.8870 3.0619 0.0000 4317.6288 -15764.8810 311.1456 -15750.0767 -15738.4536 306.3870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98600 WRITING COORDINATES TO DCD FILE AT STEP 98600 WRITING COORDINATES TO RESTART FILE AT STEP 98600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98650 0 0 0 0 0 0 0 0 0 GPRESSURE: 98650 0 0 0 0 0 0 0 0 0 PRESSAVG: 98650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98650 0 0 0 0 0 0 0 0 0 ENERGY: 98650 227.3841 673.1515 308.7158 42.9466 -22937.5202 1575.5300 2.5896 0.0000 4407.2662 -15699.9364 317.6052 -15683.7905 -15678.1217 309.3759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98650 WRITING COORDINATES TO DCD FILE AT STEP 98650 WRITING COORDINATES TO RESTART FILE AT STEP 98650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98700 0 0 0 0 0 0 0 0 0 GPRESSURE: 98700 0 0 0 0 0 0 0 0 0 PRESSAVG: 98700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98700 0 0 0 0 0 0 0 0 0 ENERGY: 98700 238.7924 710.9350 295.0493 45.5392 -22824.8534 1479.9010 3.1326 0.0000 4300.3800 -15751.1239 309.9026 -15732.5489 -15734.2231 310.8645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98700 WRITING COORDINATES TO DCD FILE AT STEP 98700 WRITING COORDINATES TO RESTART FILE AT STEP 98700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98750 0 0 0 0 0 0 0 0 0 GPRESSURE: 98750 0 0 0 0 0 0 0 0 0 PRESSAVG: 98750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98750 0 0 0 0 0 0 0 0 0 ENERGY: 98750 235.6076 721.4813 300.8209 37.4388 -22950.9390 1569.4297 2.2683 0.0000 4313.7652 -15770.1273 310.8672 -15753.1238 -15749.2614 308.9141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98750 WRITING COORDINATES TO DCD FILE AT STEP 98750 WRITING COORDINATES TO RESTART FILE AT STEP 98750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98800 0 0 0 0 0 0 0 0 0 GPRESSURE: 98800 0 0 0 0 0 0 0 0 0 PRESSAVG: 98800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98800 0 0 0 0 0 0 0 0 0 ENERGY: 98800 220.9894 680.6479 307.8577 55.2026 -22855.3169 1596.6380 4.5986 0.0000 4239.1472 -15750.2353 305.4899 -15732.0152 -15731.8702 308.0575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98800 WRITING COORDINATES TO DCD FILE AT STEP 98800 WRITING COORDINATES TO RESTART FILE AT STEP 98800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98850 0 0 0 0 0 0 0 0 0 GPRESSURE: 98850 0 0 0 0 0 0 0 0 0 PRESSAVG: 98850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98850 0 0 0 0 0 0 0 0 0 ENERGY: 98850 247.5750 684.5703 299.5228 39.8255 -23089.7019 1733.3595 4.1929 0.0000 4302.8647 -15777.7911 310.0816 -15758.6687 -15761.3573 309.9888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98850 WRITING COORDINATES TO DCD FILE AT STEP 98850 WRITING COORDINATES TO RESTART FILE AT STEP 98850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98900 0 0 0 0 0 0 0 0 0 GPRESSURE: 98900 0 0 0 0 0 0 0 0 0 PRESSAVG: 98900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98900 0 0 0 0 0 0 0 0 0 ENERGY: 98900 258.9576 709.9746 293.1112 47.4702 -23065.2604 1683.7505 4.4979 0.0000 4274.8114 -15792.6868 308.0600 -15775.5023 -15771.7643 312.3894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98900 WRITING COORDINATES TO DCD FILE AT STEP 98900 WRITING COORDINATES TO RESTART FILE AT STEP 98900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98950 0 0 0 0 0 0 0 0 0 GPRESSURE: 98950 0 0 0 0 0 0 0 0 0 PRESSAVG: 98950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98950 0 0 0 0 0 0 0 0 0 ENERGY: 98950 242.3254 696.1891 291.4984 36.7227 -22927.6509 1656.4525 6.4325 0.0000 4222.8733 -15775.1570 304.3171 -15755.7814 -15761.2017 310.8996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98950 WRITING COORDINATES TO DCD FILE AT STEP 98950 WRITING COORDINATES TO RESTART FILE AT STEP 98950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99000 0 0 0 0 0 0 0 0 0 GPRESSURE: 99000 0 0 0 0 0 0 0 0 0 PRESSAVG: 99000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99000 0 0 0 0 0 0 0 0 0 TIMING: 99000 CPU: 9537.16, 0.0971472/step Wall: 9782.95, 0.0995826/step, 0.0276618 hours remaining, 25584 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 99000 233.3815 753.9602 287.1127 48.0152 -23013.3033 1645.0852 5.9663 0.0000 4321.6349 -15718.1475 311.4343 -15698.9878 -15705.3712 310.1334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 WRITING COORDINATES TO DCD FILE AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99050 0 0 0 0 0 0 0 0 0 GPRESSURE: 99050 0 0 0 0 0 0 0 0 0 PRESSAVG: 99050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99050 0 0 0 0 0 0 0 0 0 ENERGY: 99050 245.3371 665.1828 305.1053 45.6644 -23014.9983 1675.6170 5.2907 0.0000 4334.4364 -15738.3646 312.3568 -15720.5424 -15720.9629 312.9183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99050 WRITING COORDINATES TO DCD FILE AT STEP 99050 WRITING COORDINATES TO RESTART FILE AT STEP 99050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99100 0 0 0 0 0 0 0 0 0 GPRESSURE: 99100 0 0 0 0 0 0 0 0 0 PRESSAVG: 99100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99100 0 0 0 0 0 0 0 0 0 ENERGY: 99100 211.5509 710.9700 297.9645 46.3672 -23016.7471 1707.7182 1.4954 0.0000 4240.7655 -15799.9154 305.6065 -15783.0057 -15779.8813 308.3903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99100 WRITING COORDINATES TO DCD FILE AT STEP 99100 WRITING COORDINATES TO RESTART FILE AT STEP 99100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99150 0 0 0 0 0 0 0 0 0 GPRESSURE: 99150 0 0 0 0 0 0 0 0 0 PRESSAVG: 99150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99150 0 0 0 0 0 0 0 0 0 ENERGY: 99150 226.7988 707.7499 291.8629 35.0322 -23009.8954 1696.0734 4.7491 0.0000 4230.5966 -15817.0325 304.8737 -15799.3503 -15798.6812 308.1491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99150 WRITING COORDINATES TO DCD FILE AT STEP 99150 WRITING COORDINATES TO RESTART FILE AT STEP 99150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99200 0 0 0 0 0 0 0 0 0 GPRESSURE: 99200 0 0 0 0 0 0 0 0 0 PRESSAVG: 99200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99200 0 0 0 0 0 0 0 0 0 ENERGY: 99200 247.5580 713.8064 290.6841 39.8082 -22965.4566 1635.0301 3.4049 0.0000 4243.0386 -15792.1263 305.7703 -15773.8916 -15775.1567 309.9135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99200 WRITING COORDINATES TO DCD FILE AT STEP 99200 WRITING COORDINATES TO RESTART FILE AT STEP 99200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99250 0 0 0 0 0 0 0 0 0 GPRESSURE: 99250 0 0 0 0 0 0 0 0 0 PRESSAVG: 99250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99250 0 0 0 0 0 0 0 0 0 ENERGY: 99250 229.5152 717.6395 299.8311 38.9017 -22928.5558 1631.5616 6.2246 0.0000 4246.2736 -15758.6086 306.0035 -15741.5037 -15738.3911 306.9007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99250 WRITING COORDINATES TO DCD FILE AT STEP 99250 WRITING COORDINATES TO RESTART FILE AT STEP 99250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99300 0 0 0 0 0 0 0 0 0 GPRESSURE: 99300 0 0 0 0 0 0 0 0 0 PRESSAVG: 99300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99300 0 0 0 0 0 0 0 0 0 ENERGY: 99300 246.6283 707.5798 283.7366 42.5544 -22984.8551 1706.4840 3.2088 0.0000 4232.6673 -15761.9958 305.0229 -15744.2272 -15743.2661 307.5509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99300 WRITING COORDINATES TO DCD FILE AT STEP 99300 WRITING COORDINATES TO RESTART FILE AT STEP 99300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99350 0 0 0 0 0 0 0 0 0 GPRESSURE: 99350 0 0 0 0 0 0 0 0 0 PRESSAVG: 99350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99350 0 0 0 0 0 0 0 0 0 ENERGY: 99350 240.5634 691.8343 289.0499 48.3112 -22865.0423 1593.3287 5.6567 0.0000 4234.2915 -15762.0066 305.1400 -15742.5701 -15747.9939 308.2136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99350 WRITING COORDINATES TO DCD FILE AT STEP 99350 WRITING COORDINATES TO RESTART FILE AT STEP 99350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99400 0 0 0 0 0 0 0 0 0 GPRESSURE: 99400 0 0 0 0 0 0 0 0 0 PRESSAVG: 99400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99400 0 0 0 0 0 0 0 0 0 ENERGY: 99400 236.1158 737.2192 299.7318 40.5395 -22852.0229 1596.2175 4.4162 0.0000 4246.0258 -15691.7572 305.9856 -15673.6661 -15675.2905 306.8522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99400 WRITING COORDINATES TO DCD FILE AT STEP 99400 WRITING COORDINATES TO RESTART FILE AT STEP 99400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99450 0 0 0 0 0 0 0 0 0 GPRESSURE: 99450 0 0 0 0 0 0 0 0 0 PRESSAVG: 99450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99450 0 0 0 0 0 0 0 0 0 ENERGY: 99450 222.4726 709.6968 283.5220 40.8732 -22890.5455 1653.5515 2.3856 0.0000 4341.2136 -15636.8302 312.8452 -15619.2451 -15617.6010 311.1512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99450 WRITING COORDINATES TO DCD FILE AT STEP 99450 WRITING COORDINATES TO RESTART FILE AT STEP 99450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99500 0 0 0 0 0 0 0 0 0 GPRESSURE: 99500 0 0 0 0 0 0 0 0 0 PRESSAVG: 99500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99500 0 0 0 0 0 0 0 0 0 TIMING: 99500 CPU: 9585.66, 0.0969933/step Wall: 9832.57, 0.0992451/step, 0.013784 hours remaining, 25584 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 99500 239.0742 702.9939 298.9203 40.9150 -22865.7054 1651.7201 3.0660 0.0000 4272.6864 -15656.3296 307.9069 -15637.1198 -15639.2943 314.6038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 WRITING COORDINATES TO DCD FILE AT STEP 99500 WRITING COORDINATES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99550 0 0 0 0 0 0 0 0 0 GPRESSURE: 99550 0 0 0 0 0 0 0 0 0 PRESSAVG: 99550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99550 0 0 0 0 0 0 0 0 0 ENERGY: 99550 242.1635 695.5915 292.4068 41.3589 -22786.2958 1537.9922 3.5209 0.0000 4385.3546 -15587.9074 316.0262 -15567.6986 -15575.0225 314.9936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99550 WRITING COORDINATES TO DCD FILE AT STEP 99550 WRITING COORDINATES TO RESTART FILE AT STEP 99550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99600 0 0 0 0 0 0 0 0 0 GPRESSURE: 99600 0 0 0 0 0 0 0 0 0 PRESSAVG: 99600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99600 0 0 0 0 0 0 0 0 0 ENERGY: 99600 232.2696 694.6575 287.4750 33.9933 -22825.4216 1576.6675 2.0895 0.0000 4363.3008 -15634.9684 314.4369 -15616.7959 -15616.2279 311.9039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99600 WRITING COORDINATES TO DCD FILE AT STEP 99600 WRITING COORDINATES TO RESTART FILE AT STEP 99600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99650 0 0 0 0 0 0 0 0 0 GPRESSURE: 99650 0 0 0 0 0 0 0 0 0 PRESSAVG: 99650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99650 0 0 0 0 0 0 0 0 0 ENERGY: 99650 231.5871 708.1786 291.9921 37.8795 -22717.4314 1502.1420 3.3405 0.0000 4297.5624 -15644.7492 309.6995 -15625.3656 -15629.3845 310.9913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99650 WRITING COORDINATES TO DCD FILE AT STEP 99650 WRITING COORDINATES TO RESTART FILE AT STEP 99650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99700 0 0 0 0 0 0 0 0 0 GPRESSURE: 99700 0 0 0 0 0 0 0 0 0 PRESSAVG: 99700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99700 0 0 0 0 0 0 0 0 0 ENERGY: 99700 255.8385 740.7250 288.9046 33.4561 -22881.0366 1617.4867 5.2789 0.0000 4358.0404 -15581.3065 314.0578 -15560.0791 -15572.7829 311.4336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99700 WRITING COORDINATES TO DCD FILE AT STEP 99700 WRITING COORDINATES TO RESTART FILE AT STEP 99700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99750 0 0 0 0 0 0 0 0 0 GPRESSURE: 99750 0 0 0 0 0 0 0 0 0 PRESSAVG: 99750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99750 0 0 0 0 0 0 0 0 0 ENERGY: 99750 259.8763 743.1089 307.5973 42.5863 -22769.1543 1512.9270 2.0936 0.0000 4303.8368 -15597.1281 310.1517 -15579.3972 -15577.1238 310.8128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99750 WRITING COORDINATES TO DCD FILE AT STEP 99750 WRITING COORDINATES TO RESTART FILE AT STEP 99750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99800 0 0 0 0 0 0 0 0 0 GPRESSURE: 99800 0 0 0 0 0 0 0 0 0 PRESSAVG: 99800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99800 0 0 0 0 0 0 0 0 0 ENERGY: 99800 264.0672 787.5956 305.2790 35.8495 -22899.6510 1592.9299 4.3524 0.0000 4283.6249 -15625.9526 308.6951 -15605.3515 -15611.4918 312.5778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99800 WRITING COORDINATES TO DCD FILE AT STEP 99800 WRITING COORDINATES TO RESTART FILE AT STEP 99800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99850 0 0 0 0 0 0 0 0 0 GPRESSURE: 99850 0 0 0 0 0 0 0 0 0 PRESSAVG: 99850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99850 0 0 0 0 0 0 0 0 0 ENERGY: 99850 240.6374 710.9371 314.4052 36.1110 -23007.3356 1661.9968 4.8258 0.0000 4345.8797 -15692.5427 313.1815 -15675.0976 -15669.9959 311.9337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99850 WRITING COORDINATES TO DCD FILE AT STEP 99850 WRITING COORDINATES TO RESTART FILE AT STEP 99850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99900 0 0 0 0 0 0 0 0 0 GPRESSURE: 99900 0 0 0 0 0 0 0 0 0 PRESSAVG: 99900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99900 0 0 0 0 0 0 0 0 0 ENERGY: 99900 240.8205 712.3960 306.9118 42.5734 -22922.4626 1588.8690 5.6477 0.0000 4299.1729 -15726.0714 309.8156 -15707.3876 -15707.2926 310.8217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99900 WRITING COORDINATES TO DCD FILE AT STEP 99900 WRITING COORDINATES TO RESTART FILE AT STEP 99900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99950 0 0 0 0 0 0 0 0 0 GPRESSURE: 99950 0 0 0 0 0 0 0 0 0 PRESSAVG: 99950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99950 0 0 0 0 0 0 0 0 0 ENERGY: 99950 250.1124 718.3115 308.8732 38.3660 -22997.5758 1642.2723 1.7014 0.0000 4283.0415 -15754.8974 308.6531 -15735.8172 -15737.9957 311.0064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99950 WRITING COORDINATES TO DCD FILE AT STEP 99950 WRITING COORDINATES TO RESTART FILE AT STEP 99950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 100000 0 0 0 0 0 0 0 0 0 GPRESSURE: 100000 0 0 0 0 0 0 0 0 0 PRESSAVG: 100000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100000 0 0 0 0 0 0 0 0 0 TIMING: 100000 CPU: 9633.94, 0.0965653/step Wall: 9881.97, 0.0988027/step, 0 hours remaining, 25584 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 100000 244.5131 747.7030 318.5296 41.1137 -22899.9798 1583.7641 4.5345 0.0000 4301.8306 -15657.9911 310.0071 -15640.1258 -15638.5519 310.2584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 100000 WRITING COORDINATES TO OUTPUT FILE AT STEP 100000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 100000 ========================================== WallClock: 9883.197266 CPUTime: 9634.063477 Memory: 25584 kB