Info: NAMD 2.6 for Linux-amd64 Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 50900 for net-linux-amd64-iccstatic Info: Built Wed Aug 30 12:54:51 CDT 2006 by jim on belfast.ks.uiuc.edu Info: 1 NAMD 2.6 Linux-amd64 1 lome.ks.uiuc.edu yingyin Info: Running on 1 processors. Info: 7604 kB of memory in use. Info: Memory usage based on mallinfo Info: Configuration file is ubq_ww_pcv.conf TCL: Suspending until startup complete. Warning: The following variables were set in the Warning: configuation file but were not needed Warning: langevinTemp Warning: langevinDamping Warning: langevinHydrogen Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 10 Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 2000 steps Info: FIRST LDB TIMESTEP 50 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: MAX SELF PARTITIONS 50 Info: MAX PAIR PARTITIONS 20 Info: SELF PARTITION ATOMS 125 Info: PAIR PARTITION ATOMS 200 Info: PAIR2 PARTITION ATOMS 400 Info: MIN ATOMS PER PATCH 100 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME ubq_ww_pcv.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: XST FILENAME ubq_ww_pcv.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME ubq_ww_pcv Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME ubq_ww_pcv.restart Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 13.5 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 1000 Info: PRESSURE OUTPUT STEPS 100 Info: FIXED ATOMS ACTIVE Info: SMD ACTIVE Info: SMD VELOCITY 0.005 ANGSTROM/TIMESTEP Info: SMD DIRECTION 0.352418 0.402121 0.845044 Info: SMD K 7 Info: SMD OUTPUT FREQUENCY 10 TIMESTEPS Info: SMD FILE ../common/ubq_ww_eq.ref 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 1192831982 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ../common/ubq_ww_eq.pdb Info: STRUCTURE FILE ../common/ubq.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS ../common/par_all27_prot_lipid.inp Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 180 BONDS Info: 447 ANGLES Info: 566 DIHEDRAL Info: 46 IMPROPER Info: 6 CROSSTERM Info: 119 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 1231 ATOMS Info: 1237 BONDS Info: 2257 ANGLES Info: 3293 DIHEDRALS Info: 204 IMPROPERS Info: 74 CROSSTERMS Info: 0 EXCLUSIONS Info: 1 FIXED ATOMS Info: 629 RIGID BONDS Info: 0 RIGID BONDS BETWEEN FIXED ATOMS Info: 3061 DEGREES OF FREEDOM Info: 602 HYDROGEN GROUPS Info: 0 HYDROGEN GROUPS WITH ALL ATOMS FIXED Info: TOTAL MASS = 8564.87 amu Info: TOTAL CHARGE = 1.00955e-06 e Info: ***************************** Info: Entering startup phase 0 with 7604 kB of memory in use. Info: Entering startup phase 1 with 7604 kB of memory in use. Info: Entering startup phase 2 with 7604 kB of memory in use. Info: Entering startup phase 3 with 7604 kB of memory in use. Info: PATCH GRID IS 2 BY 2 BY 2 Info: REMOVING COM VELOCITY 0.0657669 0.349129 0.194747 Info: LARGEST PATCH (0) HAS 215 ATOMS Info: CREATING 82 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 82 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: 1 SMD ATOMS Info: Entering startup phase 8 with 7604 kB of memory in use. Info: Finished startup with 7604 kB of memory in use. TCL: Running for 20000 steps SMDTITLE: TS CURRENT_POSITION FORCE SMD 0 38.843 39.309 33.494 0.0015576 0.00177728 0.00373489 PRESSURE: 0 0 0 0 0 0 0 0 0 0 GPRESSURE: 0 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 0 249.5865 670.0924 341.5862 43.8538 -1793.3050 -315.9521 0.0000 0.0000 904.9622 100.8240 297.5483 112.6831 112.6831 297.5483 OPENING EXTENDED SYSTEM TRAJECTORY FILE SMD 10 38.8391 39.3301 33.3255 31.7546 36.2331 76.1427 SMD 20 38.8017 39.3691 33.2069 57.0666 65.1149 136.837 SMD 30 38.8272 39.4115 33.1996 62.2423 71.0205 149.247 SMD 40 38.6547 39.4074 33.2545 73.557 83.931 176.378 SMD 50 38.6553 39.3446 33.3288 75.6655 86.3368 181.434 Info: Initial time: 1 CPUs 0.0154734 s/step 0.0895451 days/ns 8056 kB memory SMD 60 38.6177 39.0475 33.2608 116.829 133.306 280.138 SMD 70 38.6053 38.8658 33.2204 144.526 164.909 346.55 SMD 80 38.5211 38.7527 33.126 179.644 204.979 430.758 SMD 90 38.3813 38.6962 33.1241 200.838 229.163 481.579 SMD 100 38.4268 38.6333 33.0843 216.754 247.323 519.742 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 0.0158504 s/step 0.0917267 days/ns 8056 kB memory ENERGY: 100 224.4755 753.0515 343.5336 48.2167 -2156.6415 -237.2383 0.0000 0.0000 1120.5446 95.9420 368.4310 107.3503 108.8004 336.1991 SMD 110 38.3165 38.486 33.0827 242.371 276.553 581.167 SMD 120 38.3761 38.5642 33.1711 229.149 261.467 549.464 SMD 130 38.3674 38.4601 33.192 242.386 276.57 581.203 SMD 140 38.3589 38.5017 33.1727 251.394 286.848 602.803 SMD 150 38.331 38.5355 33.0921 271.006 309.227 649.83 Info: Initial time: 1 CPUs 0.0156618 s/step 0.0906354 days/ns 8096 kB memory SMD 160 38.3799 38.4447 33.0634 287.025 327.505 688.24 SMD 170 38.4683 38.497 33.1233 277.972 317.176 666.534 SMD 180 38.3994 38.4862 33.29 267.317 305.018 640.985 SMD 190 38.3964 38.4114 33.4841 253.101 288.797 606.898 SMD 200 38.3111 38.3464 33.6706 244.307 278.762 585.809 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 0.0156751 s/step 0.0907124 days/ns 8096 kB memory ENERGY: 200 250.9503 780.1733 379.4385 57.8719 -2271.8892 -193.8243 0.0000 0.0000 1096.6055 99.3260 360.5600 110.6496 112.4303 357.6186 SMD 210 38.2573 38.1826 33.9579 225.783 257.626 541.392 SMD 220 38.3146 38.0412 34.1187 217.353 248.007 521.18 SMD 230 38.3957 38.0879 34.2822 194.12 221.497 465.469 SMD 240 38.4123 38.0997 34.4761 172.807 197.178 414.364 SMD 250 38.3542 38.0295 34.5914 173.008 197.408 414.846 Info: Benchmark time: 1 CPUs 0.015281 s/step 0.0884317 days/ns 8096 kB memory SMD 260 38.458 38.0152 34.7318 155.963 177.959 373.976 SMD 270 38.4821 37.9185 34.7637 165.12 188.407 395.932 SMD 280 38.5854 37.8851 34.8156 162.233 185.113 389.008 SMD 290 38.6746 37.9214 34.8533 157.458 179.665 377.559 SMD 300 38.7184 37.9424 34.804 169.081 192.927 405.43 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 0.015252 s/step 0.088264 days/ns 8096 kB memory ENERGY: 300 242.1650 786.3621 391.6013 49.3179 -2299.1013 -217.6379 0.0000 0.0000 1154.5572 107.2644 379.6143 118.7515 119.8997 359.8382 SMD 310 38.8846 38.0259 34.8239 158.967 181.386 381.177 SMD 320 38.8227 37.9904 34.8855 164.804 188.047 395.175 SMD 330 39.0299 37.9535 34.9573 152.999 174.577 366.869 SMD 340 39.0401 37.8906 35.0549 151.151 172.468 362.436 SMD 350 39.0805 37.8148 35.1877 143.284 163.492 343.572 SMD 360 39.231 37.7292 35.2669 137.178 156.524 328.93 SMD 370 39.2432 37.6609 35.2969 145.38 165.884 348.6 SMD 380 39.4948 37.7133 35.382 122.803 140.123 294.463 SMD 390 39.5969 37.5906 35.4572 122.782 140.098 294.411 SMD 400 39.7046 37.5478 35.6218 103.95 118.61 249.256 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: 400 239.9517 809.5131 382.5860 51.6255 -2344.4213 -199.8223 0.0000 0.0000 1172.2863 111.7192 385.4435 123.2465 124.8134 370.4983 SMD 410 39.8211 37.484 35.8181 81.4564 92.9444 195.32 SMD 420 39.785 37.2729 35.9663 85.2894 97.318 204.511 SMD 430 40.0037 37.2817 36.1316 56.0965 64.0079 134.511 SMD 440 40.0584 37.1068 36.0775 81.2456 92.7039 194.814 SMD 450 40.2717 37.0816 36.1781 64.0985 73.1385 153.698 SMD 460 40.3303 36.9535 36.1781 77.9657 88.9614 186.949 SMD 470 40.4017 36.6848 36.2888 84.7081 96.6548 203.117 SMD 480 40.4521 36.5262 36.4232 81.6919 93.2132 195.884 SMD 490 40.4431 36.4252 36.3783 104.267 118.973 250.017 SMD 500 40.627 36.3946 36.3819 103.324 117.896 247.754 PRESSURE: 500 0 0 0 0 0 0 0 0 0 GPRESSURE: 500 0 0 0 0 0 0 0 0 0 PRESSAVG: 500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500 0 0 0 0 0 0 0 0 0 ENERGY: 500 271.1214 794.8984 397.4072 57.8096 -2320.5741 -209.3214 0.0000 0.0000 1124.0235 115.3646 369.5749 127.8011 126.6910 376.0846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES SMD 510 40.6138 36.3937 36.2975 124.972 142.597 299.662 SMD 520 40.624 36.2713 36.2578 147.123 167.872 352.778 SMD 530 40.636 36.1016 36.2468 168.253 191.983 403.445 SMD 540 40.6367 35.9126 36.1151 208.884 238.344 500.872 SMD 550 40.6885 35.7989 36.0702 228.667 260.917 548.308 SMD 560 40.7657 35.7956 35.9785 246.082 280.787 590.066 SMD 570 40.8449 35.7886 35.9429 255.496 291.53 612.64 SMD 580 40.9895 35.704 36.0013 252.719 288.36 605.98 SMD 590 40.9652 35.5614 35.9959 273.365 311.919 655.487 SMD 600 41.1721 35.4136 36.0175 276.493 315.488 662.987 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: 600 273.7407 863.4943 381.3673 55.7401 -2450.6265 -183.3687 0.0000 0.0000 1171.0272 111.3744 385.0295 123.9078 123.3316 380.7338 SMD 610 41.2126 35.3576 35.9251 299.845 342.133 718.982 SMD 620 41.36 35.394 35.9651 291.216 332.288 698.291 SMD 630 41.5771 35.4161 35.9076 293.473 334.862 703.701 SMD 640 41.7526 35.3724 35.9274 291.594 332.719 699.197 SMD 650 41.9824 35.3274 36.1243 260.873 297.664 625.532 SMD 660 42.1093 35.2295 36.1846 259.777 296.414 622.905 SMD 670 42.3654 35.1794 36.3296 235.349 268.54 564.329 SMD 680 42.5194 35.1889 36.4373 218.349 249.144 523.567 SMD 690 42.7361 35.1909 36.4493 211.956 241.849 508.238 SMD 700 42.9916 35.2259 36.4611 200.979 229.324 481.916 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: 700 289.5825 831.6646 357.7128 60.0040 -2439.0164 -160.5427 0.0000 0.0000 1182.1654 121.5702 388.6917 134.5206 132.3691 386.8960 SMD 710 43.0917 35.2109 36.4304 208.978 238.451 501.096 SMD 720 43.308 35.2199 36.503 193.348 220.617 463.619 SMD 730 43.4155 35.3006 36.5492 183.159 208.991 439.187 SMD 740 43.585 35.3888 36.4761 186.002 212.235 446.004 SMD 750 43.6979 35.5213 36.4854 177.276 202.277 425.08 SMD 760 43.7217 35.6436 36.4538 180.565 206.03 432.966 SMD 770 43.6637 35.7317 36.3066 207.889 237.208 498.484 SMD 780 43.5522 35.8269 36.3938 203.991 232.76 489.138 SMD 790 43.5232 36.0762 36.3882 197.946 225.863 474.644 SMD 800 43.4126 36.0969 36.4895 197.096 224.892 472.604 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: 800 259.0930 848.5886 376.0802 54.1292 -2488.9267 -159.3138 0.0000 0.0000 1234.4220 124.0724 405.8735 136.6120 136.7636 393.4050 SMD 810 43.4157 36.3302 36.5832 175.824 200.621 421.599 SMD 820 43.5387 36.2818 36.6651 168.435 192.19 403.882 SMD 830 43.6583 36.2517 36.6601 172.584 196.924 413.829 SMD 840 43.8138 36.2859 36.6406 172.222 196.511 412.962 SMD 850 43.8802 36.2003 36.5633 193.886 221.231 464.909 SMD 860 43.9942 36.2761 36.5431 193.273 220.531 463.439 SMD 870 44.0953 36.2807 36.5243 198.13 226.073 475.085 SMD 880 44.1373 36.2475 36.5159 207.674 236.963 497.971 SMD 890 44.2638 36.254 36.4965 210.973 240.727 505.881 SMD 900 44.3283 36.2431 36.4847 218.1 248.86 522.971 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: 900 282.9514 823.4464 412.0916 41.9630 -2461.9430 -166.4794 0.0000 0.0000 1195.0474 127.0774 392.9273 139.7350 139.8724 393.4856 SMD 910 44.3874 36.2301 36.4728 225.718 257.551 541.235 SMD 920 44.4493 36.241 36.5119 224.138 255.749 537.448 SMD 930 44.5534 36.2105 36.5796 218.711 249.556 524.435 SMD 940 44.6117 36.2055 36.6737 210.486 240.172 504.713 SMD 950 44.6851 36.1102 36.6256 228.147 260.324 547.062 SMD 960 44.7286 36.119 36.5961 237.758 271.29 570.107 SMD 970 44.8178 36.1146 36.5648 245.776 280.438 589.332 SMD 980 44.8975 36.0854 36.5889 248.054 283.038 594.795 SMD 990 44.9991 36.0302 36.6797 241.146 275.156 578.231 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1000 45.1257 36.0349 36.7207 235.806 269.062 565.425 PRESSURE: 1000 0 0 0 0 0 0 0 0 0 GPRESSURE: 1000 0 0 0 0 0 0 0 0 0 PRESSAVG: 1000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1000 0 0 0 0 0 0 0 0 0 TIMING: 1000 CPU: 15.2577, 0.0152277/step Wall: 16.0636, 0.0159433/step, 0.0841453 hours remaining, 8404 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1000 260.6789 842.1453 403.5755 51.8801 -2478.7626 -131.8642 0.0000 0.0000 1183.3894 131.0426 389.0942 143.9189 143.1734 387.2231 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 SMD 1010 45.2445 36.0332 36.7373 234.907 268.037 563.271 SMD 1020 45.3603 35.9355 36.7647 239.244 272.985 573.669 SMD 1030 45.5285 35.8487 36.7911 239.82 273.643 575.051 SMD 1040 45.7107 35.8197 36.7747 241.763 275.859 579.709 SMD 1050 45.8226 35.7433 36.8281 241.101 275.104 578.122 SMD 1060 45.9667 35.7815 36.7397 251.133 286.551 602.178 SMD 1070 46.0079 35.7638 36.7934 250.651 286.001 601.022 SMD 1080 46.1563 35.7869 36.8411 241.768 275.865 579.721 SMD 1090 46.3451 35.7469 36.8347 242.619 276.836 581.762 SMD 1100 46.5285 35.6342 36.8072 251.851 287.371 603.9 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 275.0924 882.8167 395.6236 50.1327 -2479.4629 -177.5243 0.0000 0.0000 1187.9326 134.6108 390.5880 147.5026 147.3972 393.8643 SMD 1110 46.7157 35.7743 36.7321 250.346 285.653 600.29 SMD 1120 46.7349 35.6668 36.6675 274.526 313.243 658.27 SMD 1130 46.8167 35.8603 36.5901 276.014 314.941 661.839 SMD 1140 46.8401 35.8643 36.6493 274.331 313.021 657.803 SMD 1150 46.9147 35.9815 36.7992 248.601 283.662 596.106 SMD 1160 46.9638 36.0622 36.9266 230.189 262.653 551.958 SMD 1170 46.8938 36.0375 36.9863 236.031 269.319 565.965 SMD 1180 46.7383 36.2095 36.9768 243.523 277.868 583.93 SMD 1190 46.6524 36.1981 36.9869 256.604 292.794 615.297 SMD 1200 46.7575 36.3708 37.0914 231.785 264.474 555.784 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 258.5715 869.2434 392.2469 61.2425 -2444.1482 -200.6556 0.0000 0.0000 1204.1142 140.6148 395.9084 153.4250 154.2821 396.5594 SMD 1210 46.7516 36.4018 37.1227 234.041 267.048 561.193 SMD 1220 46.8083 36.5048 37.1952 221.588 252.84 531.334 SMD 1230 46.9166 36.5299 37.1632 226.519 258.466 543.158 SMD 1240 46.9312 36.5363 37.1474 236.056 269.347 566.025 SMD 1250 46.9729 36.6525 37.2008 226.371 258.297 542.803 SMD 1260 47.0015 36.6684 37.28 220.644 251.762 529.069 SMD 1270 46.9782 36.7652 37.3717 210.661 240.371 505.131 SMD 1280 46.9359 36.8339 37.326 223.672 255.217 536.329 SMD 1290 46.8849 36.8182 37.3662 230.587 263.107 552.91 SMD 1300 46.8856 36.8673 37.3877 232.619 265.426 557.783 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 292.3729 916.2752 404.2755 52.0550 -2554.2994 -139.3253 0.0000 0.0000 1174.7150 146.0689 386.2421 159.2859 158.4534 394.4231 SMD 1310 46.858 36.9313 37.3443 244.733 279.248 586.831 SMD 1320 46.8176 37.0198 37.4888 228.705 260.96 548.399 SMD 1330 46.7537 37.0464 37.5991 223.328 254.825 535.507 SMD 1340 46.621 37.0258 37.6842 229.01 261.308 549.129 SMD 1350 46.4709 36.956 37.8875 222.015 253.327 532.358 SMD 1360 46.3782 36.8739 37.9712 229.712 262.109 550.813 SMD 1370 46.2061 36.9279 38.2077 210.709 240.426 505.247 SMD 1380 46.0799 36.9435 38.3088 211.176 240.959 506.366 SMD 1390 45.9869 37.0616 38.5728 178.986 204.229 429.18 SMD 1400 45.8411 37.0936 38.7367 170.411 194.444 408.619 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 302.3980 860.3370 406.5395 58.4639 -2529.5229 -147.2697 0.0000 0.0000 1201.9375 152.8832 395.1927 165.9248 165.6724 395.7002 SMD 1410 45.5985 37.1099 38.8042 182.748 208.521 438.2 SMD 1420 45.3923 37.0777 39.0341 172.696 197.052 414.098 SMD 1430 45.3346 36.932 39.0402 193.901 221.247 464.943 SMD 1440 45.1708 36.9619 39.2291 182.954 208.756 438.695 SMD 1450 45.0963 36.8793 39.2302 201.56 229.987 483.309 SMD 1460 44.9975 36.8509 39.3672 198.206 226.159 475.266 SMD 1470 44.9677 36.9318 39.4071 197.217 225.031 472.895 SMD 1480 44.9984 37.017 39.4065 198.146 226.091 475.123 SMD 1490 44.9187 37.1406 39.4564 195.791 223.404 469.476 SMD 1500 44.8138 37.2239 39.3883 214.816 245.112 515.094 PRESSURE: 1500 0 0 0 0 0 0 0 0 0 GPRESSURE: 1500 0 0 0 0 0 0 0 0 0 PRESSAVG: 1500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1500 0 0 0 0 0 0 0 0 0 ENERGY: 1500 292.4830 866.8326 409.7052 52.5357 -2511.3569 -166.8244 0.0000 0.0000 1211.4501 154.8254 398.3204 168.1914 167.7008 398.6230 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 SMD 1510 44.5892 37.3645 39.3762 229.011 261.309 549.133 SMD 1520 44.5012 37.4408 39.3929 235.222 268.396 564.026 SMD 1530 44.4339 37.4626 39.6289 212.169 242.092 508.748 SMD 1540 44.3345 37.4469 39.7408 211.622 241.467 507.436 SMD 1550 44.1902 37.3744 39.8942 211.689 241.544 507.597 SMD 1560 44.0436 37.2785 40.0052 219.648 250.625 526.681 SMD 1570 43.8281 37.296 40.0304 236.378 269.715 566.797 SMD 1580 43.6207 37.3477 40.0032 257.846 294.21 618.273 SMD 1590 43.4564 37.4069 40.0223 269.502 307.511 646.225 SMD 1600 43.288 37.4043 40.0034 291.149 332.211 698.13 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 302.4601 875.5397 421.2281 49.4976 -2521.0610 -184.9291 0.0000 0.0000 1211.1122 153.8474 398.2093 166.9690 167.7159 395.8703 SMD 1610 43.0485 37.3619 39.9568 323.86 369.535 776.566 SMD 1620 42.9599 37.3205 40.0627 325.303 371.181 780.025 SMD 1630 42.8627 37.2082 40.2017 327.345 373.511 784.921 SMD 1640 42.7404 37.2933 40.2756 326.745 372.827 783.483 SMD 1650 42.7472 37.4496 40.3994 306.186 349.368 734.186 SMD 1660 42.7497 37.6987 40.4342 292.408 333.647 701.148 SMD 1670 42.6954 38.0223 40.3718 290.982 332.02 697.729 SMD 1680 42.6471 38.2391 40.3353 292.816 334.113 702.127 SMD 1690 42.5656 38.436 40.3586 289.362 330.172 693.845 SMD 1700 42.4234 38.561 40.2952 307.085 350.394 736.342 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 305.3702 861.2496 387.6786 50.7219 -2477.1468 -170.9676 0.0000 0.0000 1202.8909 159.7968 395.5062 173.2380 173.1197 395.6192 SMD 1710 42.3551 38.6186 40.2409 323.686 369.337 776.149 SMD 1720 42.3148 38.6984 40.2917 321.829 367.217 771.695 SMD 1730 42.2856 38.6897 40.1837 348.405 397.542 835.421 SMD 1740 42.2185 38.6978 40.2058 357.271 407.658 856.68 SMD 1750 42.1706 38.729 40.205 366.695 418.411 879.276 SMD 1760 42.1169 38.7103 40.3017 365.797 417.387 877.125 SMD 1770 42.0944 38.7065 40.3996 361.8 412.826 867.54 SMD 1780 42.0473 38.5993 40.4262 376.763 429.899 903.419 SMD 1790 41.9684 38.5793 40.5235 377.385 430.608 904.909 SMD 1800 41.8071 38.5666 40.4879 401.722 458.378 963.266 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 287.7175 859.1672 399.8752 64.1096 -2479.9398 -197.6303 0.0000 0.0000 1224.5953 157.8948 402.6425 170.8350 172.4214 395.4464 SMD 1810 41.6853 38.6958 40.5858 394.571 450.218 946.119 SMD 1820 41.72 38.7924 40.7476 370.938 423.253 889.452 SMD 1830 41.6556 38.898 40.8496 361.35 412.313 866.462 SMD 1840 41.6447 39.032 40.9932 340.552 388.582 816.591 SMD 1850 41.6698 39.0324 41.0301 342.223 390.488 820.598 SMD 1860 41.6195 39.1581 41.0209 346.51 395.379 830.876 SMD 1870 41.6356 39.1669 41.0257 352.802 402.559 845.964 SMD 1880 41.7296 39.2446 41.0654 344.588 393.186 826.268 SMD 1890 41.7532 39.3852 41.2002 322.524 368.011 773.363 SMD 1900 41.8274 39.377 41.2505 319.885 364.999 767.033 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 265.4307 879.0415 417.3525 58.4551 -2475.6175 -168.5824 0.0000 0.0000 1196.6672 172.7470 393.4599 185.9304 186.4111 398.5451 SMD 1910 41.7685 39.4963 41.4298 297.822 339.825 714.13 SMD 1920 41.7389 39.3973 41.5612 295.97 337.712 709.69 SMD 1930 41.5829 39.3791 41.6783 298.265 340.33 715.192 SMD 1940 41.4253 39.3682 41.8185 296.79 338.647 711.656 SMD 1950 41.264 39.3544 41.9319 299.626 341.883 718.457 SMD 1960 41.0887 39.5463 41.8807 312.982 357.122 750.481 SMD 1970 40.9473 39.5767 41.8514 332.24 379.097 796.66 SMD 1980 40.8657 39.7233 41.9023 328.258 374.553 787.111 SMD 1990 40.7844 39.8038 41.8483 344.017 392.535 824.9 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2000 40.7319 39.8571 41.8689 349.106 398.342 837.103 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: 29.9644, 0.0147068/step Wall: 30.9039, 0.0148402/step, 0.0742012 hours remaining, 8540 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 2000 281.0501 885.5523 399.6900 52.0168 -2483.5922 -142.2788 0.0000 0.0000 1185.8525 178.2908 389.9040 191.7598 190.7404 398.4149 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 SMD 2010 40.6903 39.9677 41.9773 336.854 384.361 807.722 SMD 2020 40.6969 40.0086 42.0215 335.814 383.175 805.23 SMD 2030 40.7883 40.0919 42.1195 318.926 363.905 764.734 SMD 2040 40.7995 40.0889 42.2433 309.084 352.675 741.135 SMD 2050 40.867 40.1335 42.2612 307.916 351.342 738.334 SMD 2060 40.8246 40.1713 42.2019 325.033 370.873 779.378 SMD 2070 40.7312 40.2595 42.2466 326.691 372.765 783.353 SMD 2080 40.6866 40.4789 42.2515 322.119 367.549 772.392 SMD 2090 40.5788 40.6057 42.185 338.098 385.781 810.706 SMD 2100 40.5956 40.876 42.1105 337.816 385.46 810.031 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 330.8529 874.8137 415.4910 59.5540 -2518.0531 -183.8601 0.0000 0.0000 1206.2425 185.0410 396.6082 198.3263 198.3170 393.5908 SMD 2110 40.5148 40.9562 42.0747 350.92 400.411 841.451 SMD 2120 40.5409 40.9872 41.9881 368.323 420.269 883.182 SMD 2130 40.555 41.0252 42.0464 364.979 416.454 875.163 SMD 2140 40.5101 41.0095 42.138 364.08 415.427 873.007 SMD 2150 40.7001 41.0586 42.1366 357.982 408.469 858.384 SMD 2160 40.6519 41.0571 42.0396 383.622 437.726 919.866 SMD 2170 40.7758 41.1946 42.0577 372.599 425.148 893.434 SMD 2180 40.8356 41.3439 41.9193 387.318 441.943 928.728 SMD 2190 40.9081 41.4269 41.8441 396.672 452.616 951.157 SMD 2200 41.1251 41.6228 41.771 389.225 444.118 933.3 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 290.4991 861.8753 411.9468 53.8463 -2456.3616 -173.0083 0.0000 0.0000 1199.8020 188.5996 394.4906 202.0579 201.4732 396.7501 SMD 2210 41.23 41.694 41.635 406.258 463.553 974.142 SMD 2220 41.3381 41.665 41.6241 411.874 469.962 987.61 SMD 2230 41.3287 41.7048 41.6705 411.552 469.594 986.836 SMD 2240 41.2371 41.6859 41.7917 409.399 467.137 981.674 SMD 2250 41.2717 41.6094 41.8811 408.199 465.769 978.798 SMD 2260 41.209 41.6678 41.9523 406.224 463.515 974.062 SMD 2270 41.3163 41.6841 42.0913 387.044 441.63 928.07 SMD 2280 41.2654 41.7593 41.9409 415.29 473.86 995.8 SMD 2290 41.2928 41.7192 41.9568 422.673 482.283 1013.5 SMD 2300 41.2714 41.6517 41.9251 441.786 504.093 1059.33 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 291.9299 878.9001 412.4001 57.7023 -2492.6075 -137.9015 0.0000 0.0000 1181.2513 191.6747 388.3912 205.4239 204.3413 394.0933 SMD 2310 41.1947 41.5545 41.8434 473.512 540.293 1135.41 SMD 2320 41.2625 41.4507 41.9965 462.967 528.26 1110.12 SMD 2330 41.2081 41.4421 42.0849 462.623 527.868 1109.3 SMD 2340 41.3537 41.357 42.0507 473.213 539.951 1134.69 SMD 2350 41.3584 41.3824 42.0311 482.582 550.642 1157.16 SMD 2360 41.3519 41.5025 42.1084 472.078 538.657 1131.97 SMD 2370 41.3812 41.5496 42.1112 475.215 542.236 1139.49 SMD 2380 41.3581 41.6972 42.0968 477.1 544.386 1144.01 SMD 2390 41.5067 41.8402 42.2176 449.339 512.711 1077.45 SMD 2400 41.5145 41.8883 42.1889 458.274 522.906 1098.87 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 293.4246 883.8670 435.4950 58.5705 -2505.0233 -141.6165 0.0000 0.0000 1175.4346 200.1519 386.4787 214.2470 212.3007 390.7256 SMD 2410 41.4746 41.963 42.2186 459.812 524.66 1102.56 SMD 2420 41.4443 41.8948 42.3613 454.243 518.306 1089.2 SMD 2430 41.3519 41.8889 42.376 466.671 532.487 1119 SMD 2440 41.4988 41.8245 42.4458 460.687 525.659 1104.65 SMD 2450 41.445 41.7788 42.5055 467.013 532.877 1119.82 SMD 2460 41.5238 41.7814 42.5989 457.118 521.587 1096.1 SMD 2470 41.5064 41.6401 42.7082 460.654 525.622 1104.58 SMD 2480 41.4635 41.6142 42.8112 458.683 523.372 1099.85 SMD 2490 41.5003 41.5977 42.9629 444.19 506.836 1065.1 SMD 2500 41.3856 41.4984 43.0192 458.379 523.026 1099.12 PRESSURE: 2500 0 0 0 0 0 0 0 0 0 GPRESSURE: 2500 0 0 0 0 0 0 0 0 0 PRESSAVG: 2500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2500 0 0 0 0 0 0 0 0 0 ENERGY: 2500 314.1815 899.3018 429.5247 50.9307 -2539.7388 -122.1806 0.0000 0.0000 1176.9464 208.9656 386.9757 222.9519 221.7006 399.9037 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 SMD 2510 41.4752 41.4608 43.0326 462.187 527.37 1108.25 SMD 2520 41.4386 41.3394 43.0721 475.622 542.7 1140.47 SMD 2530 41.3926 41.4386 43.0362 485.325 553.772 1163.73 SMD 2540 41.373 41.596 43.023 486.132 554.693 1165.67 SMD 2550 41.2028 41.7567 43.1162 480.415 548.169 1151.96 SMD 2560 41.2119 42.0263 43.0759 475.687 542.775 1140.62 SMD 2570 41.0168 42.2013 43.0789 483.557 551.755 1159.49 SMD 2580 41.0081 42.337 43.1491 473.13 539.857 1134.49 SMD 2590 41.0232 42.3731 43.1761 474.386 541.29 1137.5 SMD 2600 40.9707 42.3675 43.2127 481.22 549.088 1153.89 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 270.0109 870.8863 407.6430 49.4600 -2481.1808 -144.3302 0.0000 0.0000 1240.5876 213.0768 407.9007 226.1827 228.6221 394.6068 SMD 2610 41.0467 42.4698 43.1658 484.934 553.326 1162.8 SMD 2620 40.9389 42.5086 43.2645 483.043 551.168 1158.26 SMD 2630 40.971 42.5668 43.2088 493.728 563.36 1183.88 SMD 2640 40.9375 42.5665 43.0818 522.735 596.458 1253.44 SMD 2650 40.9584 42.515 43.0682 535.571 611.104 1284.21 SMD 2660 41.0658 42.4881 42.9332 559.065 637.912 1340.55 SMD 2670 41.0897 42.4927 42.8739 574.449 655.466 1377.44 SMD 2680 41.1836 42.5267 42.9927 557.808 636.477 1337.54 SMD 2690 41.113 42.6068 43.0408 558.154 636.872 1338.37 SMD 2700 41.042 42.7585 43.1042 551.364 629.125 1322.08 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 317.7062 913.6220 427.5712 48.4614 -2540.4019 -149.1881 0.0000 0.0000 1200.4740 218.2448 394.7115 232.6829 230.8696 396.4423 SMD 2710 40.8805 42.9211 43.1122 557.332 635.934 1336.39 SMD 2720 40.765 43.0999 43.1813 550.546 628.191 1320.12 SMD 2730 40.6753 43.3292 43.183 548.477 625.831 1315.16 SMD 2740 40.5611 43.4631 43.1986 552.475 630.392 1324.75 SMD 2750 40.5059 43.6577 43.2106 549.219 626.677 1316.94 SMD 2760 40.3164 43.7394 43.11 578.177 659.718 1386.38 SMD 2770 40.2074 43.7934 43.0668 595.869 679.906 1428.8 SMD 2780 40.1186 43.8845 43.0323 608.521 694.343 1459.14 SMD 2790 40.1209 43.8519 42.9959 624.46 712.529 1497.36 SMD 2800 40.2454 43.9322 42.9384 628.304 716.915 1506.57 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 292.1350 882.8032 430.5218 56.3805 -2517.4217 -145.4021 0.0000 0.0000 1218.2831 217.2998 400.5671 231.1895 232.1993 400.7193 SMD 2810 40.3838 43.9192 42.9064 634.054 723.476 1520.36 SMD 2820 40.5999 43.9853 42.9833 613.869 700.445 1471.96 SMD 2830 40.657 44.0563 42.921 623.122 711.003 1494.15 SMD 2840 40.7688 44.1575 42.9474 614.134 700.747 1472.6 SMD 2850 40.7448 44.2767 42.9141 620.768 708.317 1488.51 SMD 2860 40.7547 44.2934 42.8058 643.267 733.989 1542.45 SMD 2870 40.7948 44.3945 42.81 641.843 732.364 1539.04 SMD 2880 40.7605 44.446 42.7752 653.982 746.215 1568.15 SMD 2890 40.7487 44.5215 42.7617 660.012 753.096 1582.61 SMD 2900 40.6223 44.5701 42.781 670.078 764.581 1606.74 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 284.8997 864.0326 425.3351 54.9053 -2505.2752 -174.8102 0.0000 0.0000 1273.5318 222.6192 418.7327 236.1579 238.2453 400.6086 SMD 2910 40.6304 44.5189 42.8777 667.679 761.843 1600.99 SMD 2920 40.5981 44.4633 43.0254 660.638 753.81 1584.11 SMD 2930 40.4998 44.3704 42.9923 686.342 783.139 1645.74 SMD 2940 40.4873 44.2704 43.1245 683.41 779.794 1638.71 SMD 2950 40.5032 44.304 43.1382 686.722 783.573 1646.65 SMD 2960 40.5717 44.3906 43.016 702.876 802.005 1685.39 SMD 2970 40.696 44.4975 43.0871 686.287 783.076 1645.61 SMD 2980 40.7563 44.6194 43.0648 686.037 782.791 1645.01 SMD 2990 40.7086 44.6124 42.978 710.545 810.755 1703.77 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3000 40.7335 44.6485 43.0055 711.138 811.432 1705.2 PRESSURE: 3000 0 0 0 0 0 0 0 0 0 GPRESSURE: 3000 0 0 0 0 0 0 0 0 0 PRESSAVG: 3000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3000 0 0 0 0 0 0 0 0 0 TIMING: 3000 CPU: 44.4322, 0.0144678/step Wall: 45.8546, 0.0149507/step, 0.0706007 hours remaining, 8600 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 3000 296.1470 890.0612 441.4728 66.4404 -2505.6387 -141.6601 0.0000 0.0000 1185.9410 232.7637 389.9331 247.0516 245.8959 396.5700 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 SMD 3010 40.8058 44.678 42.9483 721.583 823.35 1730.24 SMD 3020 40.8384 44.7342 42.9251 727.674 830.3 1744.85 SMD 3030 40.906 44.8169 42.8365 739.304 843.571 1772.74 SMD 3040 40.914 44.8366 42.7892 752.876 859.056 1805.28 SMD 3050 40.9036 44.7843 42.7625 769.538 878.068 1845.23 SMD 3060 40.9882 44.6923 42.7343 783.432 893.922 1878.55 SMD 3070 41.0232 44.6233 42.8625 776.087 885.541 1860.93 SMD 3080 41.0638 44.5373 42.8769 786.03 896.886 1884.78 SMD 3090 41.0321 44.5178 42.9865 781.994 892.281 1875.1 SMD 3100 41.0086 44.4551 43.0548 786.413 897.323 1885.69 PRESSURE: 3100 0 0 0 0 0 0 0 0 0 GPRESSURE: 3100 0 0 0 0 0 0 0 0 0 PRESSAVG: 3100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3100 0 0 0 0 0 0 0 0 0 ENERGY: 3100 296.0195 908.4412 449.7200 59.8250 -2522.8729 -170.3723 0.0000 0.0000 1213.5534 234.3139 399.0120 248.3252 248.1899 395.1525 SMD 3110 40.9871 44.4497 43.0668 794.902 907.009 1906.05 SMD 3120 40.8797 44.4403 43.1024 805.45 919.045 1931.34 SMD 3130 40.9195 44.4053 43.2692 789.87 901.268 1893.98 SMD 3140 40.8778 44.4375 43.3389 788.654 899.881 1891.07 SMD 3150 40.8429 44.4514 43.4596 780.895 891.027 1872.46 SMD 3160 40.9535 44.4971 43.6322 754.635 861.064 1809.5 SMD 3170 41.0254 44.6239 43.7192 737.519 841.534 1768.46 SMD 3180 41.0348 44.7176 43.7172 739.353 843.626 1772.85 SMD 3190 41.0271 44.8596 43.7476 734.198 837.744 1760.49 SMD 3200 40.9862 44.8765 43.7219 747.79 853.254 1793.08 PRESSURE: 3200 0 0 0 0 0 0 0 0 0 GPRESSURE: 3200 0 0 0 0 0 0 0 0 0 PRESSAVG: 3200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3200 0 0 0 0 0 0 0 0 0 ENERGY: 3200 313.1514 917.9432 444.7212 50.5088 -2535.6101 -151.9274 0.0000 0.0000 1217.7879 256.5750 400.4043 270.4293 270.5892 402.1147 SMD 3210 40.8832 44.8018 43.7269 767.012 875.186 1839.17 SMD 3220 40.8597 44.7747 43.7713 772.444 881.384 1852.2 SMD 3230 40.9141 44.5967 43.9409 765.429 873.38 1835.38 SMD 3240 40.8549 44.5099 44.1669 750.819 856.709 1800.35 SMD 3250 40.7799 44.3402 44.3296 752.047 858.111 1803.29 SMD 3260 40.6888 44.2924 44.5155 742.49 847.206 1780.37 SMD 3270 40.5006 44.2696 44.4992 766.357 874.438 1837.6 SMD 3280 40.3658 44.1886 44.4653 793.557 905.475 1902.83 SMD 3290 40.2087 44.2415 44.4858 805.015 918.548 1930.3 SMD 3300 40.0747 44.1476 44.4989 826.249 942.777 1981.22 PRESSURE: 3300 0 0 0 0 0 0 0 0 0 GPRESSURE: 3300 0 0 0 0 0 0 0 0 0 PRESSAVG: 3300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3300 0 0 0 0 0 0 0 0 0 ENERGY: 3300 322.6193 937.3254 441.0415 50.3110 -2552.5249 -139.8940 0.0000 0.0000 1199.3474 258.2257 394.3411 272.4843 271.4296 401.2596 SMD 3310 39.939 44.2034 44.5538 831.222 948.452 1993.14 SMD 3320 39.8138 44.1242 44.6325 841.409 960.075 2017.57 SMD 3330 39.8501 44.1057 44.784 827.12 943.771 1983.3 SMD 3340 39.895 44.1234 44.7814 832.136 949.495 1995.33 SMD 3350 40.0347 44.1177 44.712 842.714 961.564 2020.7 SMD 3360 40.2354 44.2314 44.6719 837.13 955.193 2007.31 SMD 3370 40.2525 44.2545 44.5004 867.916 990.32 2081.13 SMD 3380 40.2183 44.2738 44.457 883.504 1008.11 2118.51 SMD 3390 40.1628 44.1937 44.5772 883.543 1008.15 2118.6 SMD 3400 40.0851 44.1644 44.609 894.215 1020.33 2144.19 PRESSURE: 3400 0 0 0 0 0 0 0 0 0 GPRESSURE: 3400 0 0 0 0 0 0 0 0 0 PRESSAVG: 3400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3400 0 0 0 0 0 0 0 0 0 ENERGY: 3400 281.5276 889.8126 440.4043 54.4890 -2528.2732 -127.3584 0.0000 0.0000 1249.3775 259.9793 410.7908 273.9037 274.8354 400.2744 SMD 3410 40.0421 44.1839 44.599 905.487 1033.19 2171.22 SMD 3420 40.1025 44.2155 44.6343 903.118 1030.49 2165.54 SMD 3430 40.2016 44.2685 44.6653 897.565 1024.15 2152.22 SMD 3440 40.2393 44.2261 44.7132 899.828 1026.73 2157.65 SMD 3450 40.205 44.2768 44.7615 899.989 1026.92 2158.03 SMD 3460 40.1094 44.3123 44.8641 897.03 1023.54 2150.94 SMD 3470 40.074 44.4002 44.8436 904.645 1032.23 2169.2 SMD 3480 40.1842 44.5425 44.8133 901.137 1028.23 2160.78 SMD 3490 40.3581 44.557 44.9086 884.405 1009.14 2120.66 SMD 3500 40.5602 44.6537 44.8826 877.863 1001.67 2104.98 PRESSURE: 3500 0 0 0 0 0 0 0 0 0 GPRESSURE: 3500 0 0 0 0 0 0 0 0 0 PRESSAVG: 3500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3500 0 0 0 0 0 0 0 0 0 ENERGY: 3500 345.0234 950.0258 458.4186 54.6444 -2580.0556 -168.9770 0.0000 0.0000 1223.7371 282.8167 402.3604 296.9747 297.0182 401.0331 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 SMD 3510 40.7292 44.6815 44.764 891.491 1017.22 2137.66 SMD 3520 40.8193 44.757 44.7103 897.185 1023.72 2151.31 SMD 3530 40.8826 44.8109 44.6949 900.446 1027.44 2159.13 SMD 3540 40.8848 44.8723 44.6111 916.787 1046.08 2198.31 SMD 3550 40.9823 44.9393 44.6626 907.391 1035.36 2175.78 SMD 3560 41.065 44.902 44.7917 894.841 1021.04 2145.69 SMD 3570 41.0336 44.9926 44.7728 901.801 1028.98 2162.38 SMD 3580 40.9923 44.9317 44.8406 907.251 1035.2 2175.45 SMD 3590 40.8191 44.9789 44.9658 904.894 1032.51 2169.79 SMD 3600 40.7306 45.0544 44.9736 912.473 1041.16 2187.97 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 279.6494 933.7591 452.5445 54.4743 -2564.6840 -103.0920 0.0000 0.0000 1241.0552 293.7066 408.0545 307.8408 307.9662 407.0385 SMD 3610 40.689 45.0525 45.0992 905.497 1033.2 2171.24 SMD 3620 40.7212 45.2042 45.1202 898.623 1025.36 2154.76 SMD 3630 40.8969 45.2416 45.062 902.427 1029.7 2163.88 SMD 3640 41.0529 45.3733 44.8797 918.904 1048.5 2203.39 SMD 3650 41.2579 45.4933 44.8583 909.923 1038.25 2181.85 SMD 3660 41.469 45.5552 44.9244 891.902 1017.69 2138.64 SMD 3670 41.4307 45.6567 44.8798 902.246 1029.49 2163.44 SMD 3680 41.4538 45.6582 44.9184 903.722 1031.18 2166.98 SMD 3690 41.4183 45.6675 44.9592 907.884 1035.93 2176.96 SMD 3700 41.2534 45.6712 44.7883 950.929 1085.04 2280.18 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 317.4984 932.1168 432.6172 63.1831 -2500.6553 -185.1048 0.0000 0.0000 1244.3162 303.9715 409.1267 318.2473 317.5299 408.1468 SMD 3710 41.2338 45.6773 44.8405 952.699 1087.06 2284.42 SMD 3720 41.1695 45.6956 44.8938 956.172 1091.02 2292.75 SMD 3730 41.0794 45.7609 44.9604 956.03 1090.86 2292.41 SMD 3740 40.9971 45.7639 45.0591 955.074 1089.77 2290.12 SMD 3750 40.9299 45.8319 45.22 939.704 1072.23 2253.26 SMD 3760 40.9671 45.8841 45.2804 933.685 1065.37 2238.83 SMD 3770 40.9833 45.9737 45.186 948.773 1082.58 2275.01 SMD 3780 41.1118 46.1074 45.1757 941.862 1074.7 2258.44 SMD 3790 41.2804 46.1518 45.2596 925.035 1055.5 2218.09 SMD 3800 41.2716 46.2142 45.2341 933.519 1065.18 2238.43 PRESSURE: 3800 0 0 0 0 0 0 0 0 0 GPRESSURE: 3800 0 0 0 0 0 0 0 0 0 PRESSAVG: 3800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3800 0 0 0 0 0 0 0 0 0 ENERGY: 3800 338.3456 950.2286 445.9788 61.9262 -2545.7274 -158.5907 0.0000 0.0000 1236.0784 328.2395 406.4181 342.7358 341.2089 409.6261 SMD 3810 41.4093 46.2117 45.2803 927.258 1058.03 2223.42 SMD 3820 41.4943 46.2115 45.3233 924.491 1054.87 2216.78 SMD 3830 41.5829 46.2637 45.2629 932.854 1064.42 2236.84 SMD 3840 41.7475 46.2241 45.3344 923.844 1054.14 2215.23 SMD 3850 41.8557 46.2756 45.4414 906.834 1034.73 2174.45 SMD 3860 41.8415 46.2399 45.5311 905.733 1033.47 2171.81 SMD 3870 41.7369 46.1684 45.6544 907.693 1035.71 2176.51 SMD 3880 41.6054 46.1747 45.8367 897.372 1023.93 2151.76 SMD 3890 41.4681 46.1115 45.9106 907.877 1035.92 2176.95 SMD 3900 41.4782 46.2139 45.858 916.397 1045.64 2197.38 PRESSURE: 3900 0 0 0 0 0 0 0 0 0 GPRESSURE: 3900 0 0 0 0 0 0 0 0 0 PRESSAVG: 3900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3900 0 0 0 0 0 0 0 0 0 ENERGY: 3900 344.5165 927.8181 446.7991 58.0386 -2527.9372 -139.3630 0.0000 0.0000 1239.4485 349.3206 407.5262 363.4617 363.7536 409.9699 SMD 3910 41.5257 46.2696 45.9417 906.144 1033.94 2172.79 SMD 3920 41.631 46.2859 45.9414 907.266 1035.22 2175.48 SMD 3930 41.6937 46.4368 45.9372 902.266 1029.51 2163.49 SMD 3940 41.7406 46.4312 46.0243 895.775 1022.11 2147.93 SMD 3950 41.7943 46.4878 46.1017 885.985 1010.94 2124.45 SMD 3960 41.7375 46.5244 46.1179 893.118 1019.08 2141.56 SMD 3970 41.7674 46.5221 46.1099 901.19 1028.29 2160.91 SMD 3980 41.7682 46.4925 46.1245 909.649 1037.94 2181.19 SMD 3990 41.7424 46.4481 46.1121 924.632 1055.04 2217.12 SMDTITLE: TS CURRENT_POSITION FORCE SMD 4000 41.7577 46.4178 46.1147 933.987 1065.71 2239.55 PRESSURE: 4000 0 0 0 0 0 0 0 0 0 GPRESSURE: 4000 0 0 0 0 0 0 0 0 0 PRESSAVG: 4000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4000 0 0 0 0 0 0 0 0 0 TIMING: 4000 CPU: 58.971, 0.0145388/step Wall: 60.4952, 0.0146407/step, 0.0650696 hours remaining, 8740 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 4000 355.6555 934.0170 441.1108 61.1285 -2483.9440 -140.2147 0.0000 0.0000 1197.6966 365.4496 393.7983 380.4156 377.8419 411.7062 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 SMD 4010 41.7268 46.3375 46.2498 930.384 1061.6 2230.92 SMD 4020 41.666 46.3407 46.3433 928.869 1059.87 2227.28 SMD 4030 41.6027 46.3192 46.3891 936.106 1068.13 2244.64 SMD 4040 41.5544 46.326 46.4121 943.797 1076.9 2263.08 SMD 4050 41.642 46.3457 46.4155 945.224 1078.53 2266.5 SMD 4060 41.6558 46.3675 46.3774 956.973 1091.94 2294.67 SMD 4070 41.7226 46.5119 46.3312 958.253 1093.4 2297.74 SMD 4080 41.7349 46.6605 46.4002 945.839 1079.23 2267.97 SMD 4090 41.6688 46.7442 46.4323 947.99 1081.69 2273.13 SMD 4100 41.6257 46.8089 46.5058 944.054 1077.2 2263.69 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 304.5558 990.9583 464.4106 45.1509 -2518.4567 -165.5630 0.0000 0.0000 1258.9548 380.0106 413.9398 394.1140 395.1801 412.2920 SMD 4110 41.5345 46.801 46.575 948.657 1082.45 2274.73 SMD 4120 41.5053 46.833 46.5296 963.363 1099.23 2309.99 SMD 4130 41.4019 46.8877 46.5076 977.587 1115.46 2344.1 SMD 4140 41.3807 46.9275 46.5109 984.222 1123.03 2360.01 SMD 4150 41.2973 46.9356 46.5798 987.286 1126.53 2367.36 SMD 4160 41.2322 46.9546 46.7029 980.647 1118.95 2351.44 SMD 4170 41.2547 46.9319 46.784 977.678 1115.56 2344.32 SMD 4180 41.2465 47.031 46.798 977.888 1115.8 2344.82 SMD 4190 41.2942 47.1859 46.7042 986.481 1125.61 2365.43 SMD 4200 41.3471 47.3373 46.7996 967.618 1104.08 2320.2 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 317.9437 998.6060 452.6438 54.8861 -2506.3774 -157.6226 0.0000 0.0000 1237.3339 397.4134 406.8309 412.4602 409.9488 418.9804 SMD 4210 41.3154 47.4415 46.8566 962.657 1098.42 2308.3 SMD 4220 41.3101 47.5138 46.8578 966.382 1102.67 2317.23 SMD 4230 41.2306 47.6148 47.0205 949.234 1083.11 2276.12 SMD 4240 41.2779 47.6932 47.0378 947.03 1080.59 2270.83 SMD 4250 41.2363 47.7976 47.0987 942.106 1074.97 2259.02 SMD 4260 41.3314 47.902 47.0713 941.7 1074.51 2258.05 SMD 4270 41.3732 47.9306 47.0938 942.52 1075.45 2260.02 SMD 4280 41.3488 47.931 47.048 959.17 1094.44 2299.94 SMD 4290 41.2455 47.863 47.0302 981.246 1119.63 2352.87 SMD 4300 41.1973 47.8186 47.0987 985.862 1124.9 2363.94 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 320.6084 954.5273 421.8882 56.9237 -2499.0332 -139.8812 0.0000 0.0000 1296.5235 411.5568 426.2923 426.4174 425.2423 424.8879 SMD 4310 41.1747 47.8125 47.0686 1000.59 1141.7 2399.25 SMD 4320 41.2434 47.789 47.0164 1014.18 1157.22 2431.85 SMD 4330 41.4014 47.822 47.0612 1004.44 1146.09 2408.48 SMD 4340 41.5048 47.8546 47.036 1008.17 1150.36 2417.44 SMD 4350 41.498 47.9133 46.9643 1023.5 1167.85 2454.19 SMD 4360 41.4735 47.9492 46.9206 1037.4 1183.7 2487.52 SMD 4370 41.5025 48.0059 46.8607 1048.98 1196.92 2515.28 SMD 4380 41.6131 48.1471 46.8334 1045.09 1192.48 2505.96 SMD 4390 41.7628 48.2825 46.7613 1045.74 1193.22 2507.51 SMD 4400 41.9302 48.4964 46.8918 1010.54 1153.06 2423.12 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 318.8534 915.6851 466.1006 61.9682 -2525.1539 -153.1538 0.0000 0.0000 1340.9939 425.2935 440.9140 439.8123 440.0110 426.9661 SMD 4410 42.0723 48.6908 46.8321 1005.79 1147.64 2411.72 SMD 4420 42.1306 48.8996 46.8606 992.314 1132.26 2379.41 SMD 4430 42.1407 48.9274 46.9098 991.222 1131.02 2376.8 SMD 4440 42.1319 48.9658 46.8886 1000.74 1141.88 2399.63 SMD 4450 42.1115 49.04 46.939 998.14 1138.91 2393.38 SMD 4460 42.2392 49.1277 47.0473 977.265 1115.09 2343.33 SMD 4470 42.403 49.1519 47.1881 953.885 1088.41 2287.27 SMD 4480 42.391 49.148 47.3479 940.295 1072.91 2254.68 SMD 4490 42.4564 49.0442 47.4321 939.878 1072.43 2253.68 SMD 4500 42.494 48.9266 47.6981 915.757 1044.91 2195.84 PRESSURE: 4500 0 0 0 0 0 0 0 0 0 GPRESSURE: 4500 0 0 0 0 0 0 0 0 0 PRESSAVG: 4500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4500 0 0 0 0 0 0 0 0 0 ENERGY: 4500 337.2195 955.9970 461.9712 59.5597 -2595.8643 -122.9244 0.0000 0.0000 1369.8177 465.7765 450.3911 480.1125 481.3820 441.6688 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 SMD 4510 42.5225 48.9047 47.801 909.208 1037.44 2180.14 SMD 4520 42.5354 48.7902 47.7816 927.705 1058.54 2224.49 SMD 4530 42.5368 48.8614 47.8483 921.611 1051.59 2209.88 SMD 4540 42.6738 48.8265 47.8233 927.931 1058.8 2225.03 SMD 4550 42.7929 48.8632 47.8841 917.974 1047.44 2201.16 SMD 4560 42.9585 48.9209 48.0299 891.452 1017.18 2137.56 SMD 4570 43.0444 48.8632 48.1297 884.351 1009.07 2120.54 SMD 4580 43.0271 48.9301 48.1817 881.825 1006.19 2114.48 SMD 4590 43.0423 48.8623 48.201 891.354 1017.06 2137.33 SMD 4600 43.1363 48.9 48.3148 875.164 998.591 2098.51 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 312.2821 999.9667 442.9785 62.2728 -2531.7976 -137.8823 0.0000 0.0000 1345.8728 493.6930 442.5181 508.5142 508.5495 447.9411 SMD 4610 43.0421 48.8348 48.3765 884.974 1009.78 2122.03 SMD 4620 43.1046 48.8455 48.4363 880.382 1004.54 2111.02 SMD 4630 43.0468 48.8057 48.6331 866.669 988.898 2078.14 SMD 4640 42.9713 48.6608 48.7759 869.111 991.684 2083.99 SMD 4650 42.9435 48.6864 48.9806 847.941 967.529 2033.23 SMD 4660 42.9427 48.6103 49.0086 857.755 978.727 2056.76 SMD 4670 43.0329 48.708 48.9414 863.873 985.707 2071.43 SMD 4680 43.0524 48.7337 48.9235 872.086 995.079 2091.13 SMD 4690 43.1492 48.775 48.7966 890.337 1015.9 2134.89 SMD 4700 43.3457 48.8441 48.7796 884.743 1009.52 2121.48 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 305.4284 993.2907 442.9754 65.4475 -2494.3336 -130.4903 0.0000 0.0000 1327.8982 510.2163 436.6082 525.3079 524.9306 446.4764 SMD 4710 43.4802 48.7971 48.7068 898.974 1025.76 2155.6 SMD 4720 43.6422 48.8977 48.7245 888.264 1013.54 2129.92 SMD 4730 43.8859 48.9049 48.8122 868.911 991.456 2083.51 SMD 4740 44.0948 49.0348 48.7724 861.681 983.206 2066.18 SMD 4750 44.2043 49.1556 48.8033 850.82 970.814 2040.13 SMD 4760 44.3471 49.1507 48.7264 862.258 983.865 2067.56 SMD 4770 44.4767 49.2578 48.7853 847.081 966.547 2031.17 SMD 4780 44.5713 49.2296 48.9209 832.233 949.605 1995.56 SMD 4790 44.5912 49.3363 49.0569 812.554 927.151 1948.38 SMD 4800 44.6499 49.5244 49.1672 788.639 899.863 1891.03 PRESSURE: 4800 0 0 0 0 0 0 0 0 0 GPRESSURE: 4800 0 0 0 0 0 0 0 0 0 PRESSAVG: 4800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4800 0 0 0 0 0 0 0 0 0 ENERGY: 4800 345.2396 980.4747 463.7025 61.5904 -2545.2321 -111.0386 0.0000 0.0000 1351.7620 546.4985 444.4545 561.7097 561.1673 450.6774 SMD 4810 44.7643 49.5846 49.0861 797.894 910.423 1913.22 SMD 4820 44.9083 49.7293 48.9779 803.466 916.782 1926.59 SMD 4830 45.1464 49.7055 48.8805 813.408 928.126 1950.43 SMD 4840 45.3119 49.7312 48.8257 818.145 933.53 1961.78 SMD 4850 45.5008 49.7635 48.8256 813.094 927.766 1949.67 SMD 4860 45.6411 49.7904 48.847 808.228 922.214 1938 SMD 4870 45.7366 49.8569 48.8556 805.197 918.757 1930.74 SMD 4880 45.8224 49.7615 48.8573 814.928 929.859 1954.07 SMD 4890 45.8453 49.7368 48.9931 804.138 917.548 1928.2 SMD 4900 45.8907 49.5385 48.9672 827.39 944.079 1983.95 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 312.4459 971.9718 460.8721 59.8115 -2496.9106 -151.1823 0.0000 0.0000 1397.9752 554.9835 459.6492 569.7881 570.7572 448.7848 SMD 4910 45.7599 49.4677 49.0313 839.453 957.843 2012.88 SMD 4920 45.7369 49.3705 49.2447 825.197 941.577 1978.69 SMD 4930 45.6199 49.3132 49.3295 832.508 949.919 1996.22 SMD 4940 45.6064 49.3743 49.3941 828.328 945.149 1986.2 SMD 4950 45.6553 49.2082 49.6214 812.473 927.059 1948.18 SMD 4960 45.7498 49.2469 49.7456 794.67 906.745 1905.49 SMD 4970 45.9015 49.1236 49.8315 790.13 901.564 1894.61 SMD 4980 45.8933 49.1265 49.9059 788.214 899.378 1890.01 SMD 4990 45.9555 49.1544 50.0125 775.667 885.061 1859.93 SMDTITLE: TS CURRENT_POSITION FORCE SMD 5000 45.8752 49.0512 50.1927 770.105 878.715 1846.59 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: 72.9319, 0.0139609/step Wall: 74.9813, 0.014486/step, 0.0603584 hours remaining, 8948 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 5000 340.2635 1024.3491 446.0744 68.0543 -2546.9308 -110.4095 0.0000 0.0000 1361.6468 583.0479 447.7046 598.2289 597.9005 453.0647 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 SMD 5010 45.8897 48.9997 50.3136 763.842 871.569 1831.57 SMD 5020 45.9787 48.9172 50.5263 741.908 846.541 1778.98 SMD 5030 45.9968 48.8445 50.5684 748.297 853.831 1794.3 SMD 5040 46.1254 48.9195 50.6071 738.332 842.461 1770.4 SMD 5050 46.0768 48.7987 50.7475 737.828 841.886 1769.19 SMD 5060 45.984 48.8324 50.8396 736.339 840.187 1765.63 SMD 5070 45.9376 48.7885 50.9501 734.728 838.349 1761.76 SMD 5080 45.7891 48.7732 51.0156 743.841 848.747 1783.61 SMD 5090 45.8127 48.8881 51.063 736.205 840.034 1765.3 SMD 5100 45.7387 48.812 51.1918 735.83 839.606 1764.4 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 365.7271 962.1815 447.9408 56.9663 -2491.9694 -130.5850 0.0000 0.0000 1393.1405 603.4018 458.0596 618.2600 619.1302 458.1963 SMD 5110 45.8102 48.8509 51.2616 727.286 829.857 1743.92 SMD 5120 45.8992 48.6682 51.2837 739.866 844.211 1774.08 SMD 5130 46.0579 48.525 51.2248 757.264 864.063 1815.8 SMD 5140 46.2493 48.3931 51.2005 766.874 875.029 1838.84 SMD 5150 46.5014 48.2884 51.303 752.581 858.72 1804.57 SMD 5160 46.6563 48.2413 51.3187 752.772 858.938 1805.03 SMD 5170 46.8376 48.2295 51.4034 738.936 843.15 1771.85 SMD 5180 46.9648 48.0913 51.521 732.313 835.593 1755.97 SMD 5190 47.0852 48.089 51.5382 731.286 834.421 1753.51 SMD 5200 47.1724 48.0732 51.4997 741.247 845.787 1777.39 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 335.3246 1006.0908 481.9315 64.6041 -2545.9484 -119.9982 0.0000 0.0000 1396.8604 618.8647 459.2827 634.4327 633.4197 462.7532 SMD 5210 47.259 48.0428 51.5314 742.094 846.754 1779.43 SMD 5220 47.3497 48.1746 51.5863 728.149 830.842 1745.99 SMD 5230 47.3659 48.0565 51.5494 749.231 854.897 1796.54 SMD 5240 47.4715 48.1012 51.6766 729.908 832.85 1750.21 SMD 5250 47.5116 47.9157 51.7587 736.956 840.891 1767.1 SMD 5260 47.6192 47.8619 51.7158 748.95 854.577 1795.86 SMD 5270 47.8034 47.7899 51.8307 734.707 838.325 1761.71 SMD 5280 47.9476 47.8139 51.8149 735.197 838.884 1762.89 SMD 5290 48.1056 47.8279 51.7972 735.834 839.611 1764.41 SMD 5300 48.214 47.755 51.7973 742.859 847.627 1781.26 PRESSURE: 5300 0 0 0 0 0 0 0 0 0 GPRESSURE: 5300 0 0 0 0 0 0 0 0 0 PRESSAVG: 5300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5300 0 0 0 0 0 0 0 0 0 ENERGY: 5300 308.1311 1019.0772 463.5953 63.8196 -2518.8012 -134.4211 0.0000 0.0000 1430.5329 631.9338 470.3541 646.7041 648.2355 467.6320 SMD 5310 48.2681 47.7631 51.7787 750.3 856.117 1799.1 SMD 5320 48.3395 47.6544 51.6158 785.64 896.441 1883.84 SMD 5330 48.4477 47.7229 51.56 791.032 902.594 1896.77 SMD 5340 48.6446 47.7378 51.6278 776.876 886.441 1862.83 SMD 5350 48.7819 47.7618 51.5905 780.883 891.013 1872.43 SMD 5360 48.8348 47.8029 51.6546 774.154 883.335 1856.3 SMD 5370 48.9529 47.7866 51.7337 765.258 873.185 1834.97 SMD 5380 48.8425 47.8012 51.7078 783.234 893.696 1878.07 SMD 5390 48.8063 47.8694 51.7936 776.869 886.433 1862.81 SMD 5400 48.831 47.8711 51.8947 769.179 877.658 1844.37 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 317.0753 1041.2902 478.3825 55.7808 -2525.8798 -122.7096 0.0000 0.0000 1399.9675 643.9068 460.3043 659.2157 659.4939 469.1450 SMD 5410 48.8085 47.9333 51.9766 762.966 870.569 1829.47 SMD 5420 48.9425 47.9486 52.0891 746.08 851.302 1788.98 SMD 5430 48.9833 47.9813 52.098 748.653 854.237 1795.15 SMD 5440 49.1738 47.9983 52.1486 737.21 841.181 1767.71 SMD 5450 49.3857 48.0584 52.1913 722.66 824.579 1732.82 SMD 5460 49.4922 48.1692 52.1593 721.787 823.582 1730.73 SMD 5470 49.7307 48.2127 52.1872 708.915 808.895 1699.87 SMD 5480 49.8522 48.3408 52.2291 695.252 793.306 1667.11 SMD 5490 49.9537 48.2951 52.1933 706.025 805.598 1692.94 SMD 5500 50.0158 48.3592 52.2097 704.043 803.336 1688.18 PRESSURE: 5500 0 0 0 0 0 0 0 0 0 GPRESSURE: 5500 0 0 0 0 0 0 0 0 0 PRESSAVG: 5500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5500 0 0 0 0 0 0 0 0 0 ENERGY: 5500 349.5779 967.0886 470.3693 69.7949 -2480.0167 -107.3165 0.0000 0.0000 1401.6428 671.1402 460.8551 686.9060 685.5927 467.7366 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 SMD 5510 50.0779 48.363 52.2293 705.76 805.296 1692.3 SMD 5520 50.1662 48.408 52.2358 704.953 804.375 1690.37 SMD 5530 50.2403 48.4434 52.2872 699.169 797.775 1676.5 SMD 5540 50.3295 48.4008 52.3767 692.322 789.962 1660.08 SMD 5550 50.2787 48.4299 52.3538 705.269 804.735 1691.12 SMD 5560 50.2315 48.4015 52.3342 721.494 823.249 1730.03 SMD 5570 50.2346 48.4093 52.3976 720.141 821.705 1726.79 SMD 5580 50.3029 48.404 52.2985 739.321 843.589 1772.77 SMD 5590 50.4077 48.4164 52.3064 739.555 843.857 1773.34 SMD 5600 50.5248 48.4305 52.2703 745.309 850.422 1787.13 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 321.2732 1080.1994 449.7927 69.6375 -2519.1761 -105.2924 0.0000 0.0000 1381.9499 678.3842 454.3802 693.7329 693.2242 467.9879 SMD 5610 50.6757 48.5062 52.1691 754.205 860.572 1808.46 SMD 5620 50.9049 48.5116 52.1235 755.157 861.659 1810.75 SMD 5630 51.1207 48.6336 52.1367 740.383 844.801 1775.32 SMD 5640 51.4182 48.628 52.1056 735.872 839.654 1764.51 SMD 5650 51.5073 48.6848 52.0664 740.826 845.307 1776.39 SMD 5660 51.5711 48.6894 52.0853 742.477 847.191 1780.34 SMD 5670 51.6643 48.6901 52.1492 736.108 839.924 1765.07 SMD 5680 51.6857 48.7659 52.206 729.937 832.882 1750.28 SMD 5690 51.8854 48.7804 52.2617 717.379 818.553 1720.16 SMD 5700 51.938 48.8075 52.3139 713.354 813.96 1710.51 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 323.6246 937.1880 459.6845 72.3981 -2476.4726 -84.9212 0.0000 0.0000 1465.3710 696.8724 481.8087 711.7367 714.0692 466.7000 SMD 5710 52.0477 48.8241 52.3586 707.673 807.478 1696.89 SMD 5720 52.1638 48.7626 52.3596 713.327 813.93 1710.45 SMD 5730 52.181 48.7699 52.3862 716.501 817.551 1718.06 SMD 5740 52.2712 48.7531 52.4481 711.806 812.194 1706.8 SMD 5750 52.3823 48.7493 52.3954 721.565 823.33 1730.2 SMD 5760 52.5393 48.8202 52.4078 713.972 814.665 1711.99 SMD 5770 52.8017 48.798 52.322 720.644 822.279 1727.99 SMD 5780 52.8846 48.926 52.1552 739.551 843.852 1773.33 SMD 5790 53.092 48.9102 52.0483 752.162 858.241 1803.57 SMD 5800 53.2224 48.947 51.9743 761.036 868.368 1824.85 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 360.8534 972.7394 453.1662 60.7373 -2450.6262 -93.7361 0.0000 0.0000 1402.2579 705.3920 461.0573 721.0924 720.3831 470.9793 SMD 5810 53.3161 49.0286 51.9163 766.72 874.853 1838.47 SMD 5820 53.4707 49.0033 51.8563 776.387 885.883 1861.65 SMD 5830 53.4939 49.1513 51.8017 781.256 891.439 1873.33 SMD 5840 53.5987 49.0999 51.6905 803.157 916.428 1925.84 SMD 5850 53.5988 49.1686 51.6887 807.237 921.084 1935.63 SMD 5860 53.6922 49.1932 51.7401 801.03 914.001 1920.74 SMD 5870 53.7964 49.1848 51.8502 787.93 899.054 1889.33 SMD 5880 53.7201 49.3893 51.9307 775.365 884.717 1859.2 SMD 5890 53.7332 49.4858 51.8809 783.702 894.229 1879.19 SMD 5900 53.7476 49.6204 51.9027 778.97 888.83 1867.85 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 378.7021 971.1168 437.1984 63.5293 -2442.9531 -115.0376 0.0000 0.0000 1424.9108 717.4665 468.5055 733.2471 732.6099 465.9141 SMD 5910 53.7636 49.8197 51.741 796.259 908.558 1909.31 SMD 5920 53.8491 49.8524 51.7291 799.133 911.837 1916.2 SMD 5930 54.0695 49.9954 51.7576 780.404 890.466 1871.29 SMD 5940 54.1861 50.08 51.7644 775.117 884.434 1858.61 SMD 5950 54.2403 50.204 51.7644 771.87 880.729 1850.82 SMD 5960 54.2622 50.307 51.7507 773.994 883.152 1855.92 SMD 5970 54.249 50.3624 51.6846 789.12 900.412 1892.19 SMD 5980 54.2163 50.3996 51.6722 798.899 911.571 1915.64 SMD 5990 54.2426 50.4359 51.6718 803.434 916.744 1926.51 SMDTITLE: TS CURRENT_POSITION FORCE SMD 6000 54.205 50.5635 51.714 799.376 912.114 1916.78 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: 85.8609, 0.012929/step Wall: 88.0312, 0.0130499/step, 0.0507496 hours remaining, 9340 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 6000 336.4218 1011.2572 478.2962 55.7019 -2515.7336 -69.7182 0.0000 0.0000 1433.3507 729.5762 471.2806 745.3509 745.0745 473.9275 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 SMD 6010 54.1628 50.6435 51.6816 809.66 923.848 1941.44 SMD 6020 54.1551 50.7879 51.7034 805.592 919.207 1931.68 SMD 6030 54.1558 50.8732 51.7781 797.425 909.889 1912.1 SMD 6040 54.1191 50.9074 51.7648 807.78 921.704 1936.93 SMD 6050 54.0034 50.9629 51.8094 813.047 927.714 1949.56 SMD 6060 53.9442 51.0025 51.8505 816.515 931.671 1957.88 SMD 6070 53.8243 51.0652 51.8396 829.58 946.578 1989.2 SMD 6080 53.7266 51.1368 51.8276 840.854 959.442 2016.24 SMD 6090 53.7481 51.2013 51.9485 826.173 942.691 1981.03 SMD 6100 53.7059 51.2231 51.9593 834.222 951.875 2000.33 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 355.1194 982.8926 464.6608 69.2370 -2482.7385 -74.4659 0.0000 0.0000 1425.7692 740.4744 468.7878 756.8358 754.9366 471.7678 SMD 6110 53.6772 51.3274 51.9856 833.536 951.092 1998.69 SMD 6120 53.7493 51.3524 52.1304 815.048 929.997 1954.36 SMD 6130 53.715 51.5178 52.106 817.829 933.17 1961.03 SMD 6140 53.6976 51.6311 52.0923 821.625 937.501 1970.13 SMD 6150 53.6866 51.72 52.0841 825.924 942.407 1980.44 SMD 6160 53.6162 51.8587 52.0298 837.045 955.095 2007.1 SMD 6170 53.5376 51.8301 52.1058 841.332 959.988 2017.38 SMD 6180 53.5099 51.938 52.2016 830.263 947.357 1990.84 SMD 6190 53.4214 51.9054 52.3715 821.814 937.717 1970.58 SMD 6200 53.4021 51.9197 52.5119 810.227 924.495 1942.8 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 368.0454 1050.1384 489.0123 63.6096 -2489.7331 -130.7676 0.0000 0.0000 1411.6307 761.9356 464.1391 778.0560 776.9996 465.7592 SMD 6210 53.3856 51.9973 52.5729 805.604 919.22 1931.71 SMD 6220 53.4054 52.0101 52.6907 795.04 907.167 1906.38 SMD 6230 53.4376 52.1784 52.7371 783.349 893.827 1878.35 SMD 6240 53.4278 52.2837 52.8801 764.539 872.364 1833.24 SMD 6250 53.4222 52.3985 53.0115 746.493 851.773 1789.97 SMD 6260 53.3876 52.5332 53.0436 743.22 848.039 1782.13 SMD 6270 53.3841 52.567 53.0082 754.811 861.265 1809.92 SMD 6280 53.4814 52.7593 53.0264 741.6 846.19 1778.24 SMD 6290 53.6514 52.8734 52.9965 736.371 840.224 1765.7 SMD 6300 53.801 53.0624 53.0132 720.459 822.067 1727.55 PRESSURE: 6300 0 0 0 0 0 0 0 0 0 GPRESSURE: 6300 0 0 0 0 0 0 0 0 0 PRESSAVG: 6300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6300 0 0 0 0 0 0 0 0 0 ENERGY: 6300 326.0496 1007.3518 454.9438 73.5414 -2414.2763 -115.3193 0.0000 0.0000 1458.7444 791.0354 479.6299 805.9709 808.1983 469.5571 SMD 6310 53.8585 53.1425 52.9703 726.248 828.673 1741.43 SMD 6320 53.9171 53.0716 52.9398 740.579 845.025 1775.79 SMD 6330 53.8285 52.9935 52.9922 752.295 858.393 1803.89 SMD 6340 53.8141 52.8259 52.9828 774.656 883.908 1857.5 SMD 6350 53.8112 52.8216 53.1476 759.824 866.984 1821.94 SMD 6360 53.8416 52.752 53.2568 755.533 862.089 1811.65 SMD 6370 53.8738 52.7876 53.2624 758.901 865.932 1819.73 SMD 6380 53.955 52.7463 53.3395 754.241 860.614 1808.55 SMD 6390 54.0447 52.7114 53.3392 759.851 867.015 1822 SMD 6400 54.1197 52.7249 53.3481 761.666 869.086 1826.36 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 373.6396 1064.3479 465.3062 75.1478 -2476.1458 -111.9600 0.0000 0.0000 1410.4552 800.7908 463.7526 816.2874 816.5880 470.2764 SMD 6410 54.1911 52.6548 53.3386 772.137 881.033 1851.46 SMD 6420 54.2264 52.7485 53.3243 774.184 883.37 1856.37 SMD 6430 54.3775 52.7628 53.2725 780.147 890.174 1870.67 SMD 6440 54.4485 52.7399 53.2917 783.221 893.681 1878.04 SMD 6450 54.5386 52.7899 53.2577 787.822 898.931 1889.07 SMD 6460 54.6757 52.6449 53.3068 791.002 902.559 1896.7 SMD 6470 54.6766 52.5966 53.398 789.626 900.989 1893.4 SMD 6480 54.7859 52.5274 53.526 777.831 887.531 1865.12 SMD 6490 54.7872 52.4213 53.6275 778.937 888.792 1867.77 SMD 6500 54.7767 52.5038 53.6876 773.742 882.865 1855.31 PRESSURE: 6500 0 0 0 0 0 0 0 0 0 GPRESSURE: 6500 0 0 0 0 0 0 0 0 0 PRESSAVG: 6500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6500 0 0 0 0 0 0 0 0 0 ENERGY: 6500 369.2487 1013.5636 451.5368 69.6433 -2427.3496 -104.5473 0.0000 0.0000 1442.6397 814.7353 474.3347 830.4405 830.3539 468.3310 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 SMD 6510 54.886 52.3819 53.6659 787.266 898.296 1887.74 SMD 6520 54.8091 52.445 53.7588 782.669 893.051 1876.72 SMD 6530 54.876 52.3997 53.8083 783.148 893.598 1877.87 SMD 6540 54.9726 52.3946 54.0142 756.411 863.089 1813.75 SMD 6550 54.9607 52.4668 54.1777 737.044 840.992 1767.32 SMD 6560 55.0787 52.4587 54.2504 728.511 831.256 1746.86 SMD 6570 55.1241 52.6375 54.3121 713.088 813.657 1709.87 SMD 6580 55.1934 52.7344 54.2985 712.756 813.278 1709.08 SMD 6590 55.2897 52.8944 54.3432 698.002 796.444 1673.7 SMD 6600 55.2809 52.9966 54.4475 684.966 781.569 1642.44 PRESSURE: 6600 0 0 0 0 0 0 0 0 0 GPRESSURE: 6600 0 0 0 0 0 0 0 0 0 PRESSAVG: 6600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6600 0 0 0 0 0 0 0 0 0 ENERGY: 6600 347.6997 1040.3773 493.6266 74.5181 -2416.2757 -86.2077 0.0000 0.0000 1392.0657 845.8040 457.7062 861.7253 861.0379 471.2192 SMD 6610 55.3018 53.024 54.5042 682.165 778.373 1635.72 SMD 6620 55.2728 53.005 54.5378 688.931 786.093 1651.95 SMD 6630 55.234 52.961 54.5977 694.204 792.11 1664.59 SMD 6640 55.2699 52.8884 54.6062 704.377 803.717 1688.99 SMD 6650 55.2492 52.8834 54.6516 707.968 807.815 1697.6 SMD 6660 55.2993 52.8417 54.7903 696.284 794.483 1669.58 SMD 6670 55.2332 52.8468 54.8275 703.114 802.277 1685.96 SMD 6680 55.1261 52.8319 54.856 715.054 815.901 1714.59 SMD 6690 55.1066 52.7632 54.9261 719.385 820.842 1724.97 SMD 6700 55.032 52.8692 54.954 721.118 822.819 1729.13 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 364.6910 1044.8745 494.4089 64.2089 -2364.7286 -134.3350 0.0000 0.0000 1386.8286 855.9483 455.9843 872.1968 869.6417 472.5149 SMD 6710 54.9846 52.8779 54.9639 730.511 833.537 1751.65 SMD 6720 55.0257 53.0429 55.0528 712.36 812.826 1708.13 SMD 6730 55.0122 53.1106 55.0432 718.461 819.788 1722.76 SMD 6740 54.9583 53.1379 55.1118 718.467 819.794 1722.77 SMD 6750 54.9471 53.1625 55.1338 722.837 824.781 1733.25 SMD 6760 54.8559 53.157 55.2303 723.32 825.332 1734.41 SMD 6770 54.8725 53.1642 55.2607 725.982 828.37 1740.79 SMD 6780 54.7847 53.2276 55.3296 725.508 827.828 1739.65 SMD 6790 54.8031 53.1921 55.3667 730.04 833 1750.52 SMD 6800 54.7551 53.1275 55.3902 742.555 847.279 1780.53 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 363.8674 1052.3514 467.7389 68.4157 -2400.9814 -99.6633 0.0000 0.0000 1413.5488 865.2776 464.7698 881.4413 880.4791 468.0089 SMD 6810 54.7397 53.0588 55.4818 743.525 848.386 1782.86 SMD 6820 54.7298 52.9529 55.5628 748.263 853.792 1794.22 SMD 6830 54.6431 52.8972 55.6569 752.272 858.367 1803.83 SMD 6840 54.6382 52.8812 55.7299 751.666 857.675 1802.38 SMD 6850 54.5804 52.9207 55.775 754.481 860.888 1809.13 SMD 6860 54.6276 52.9668 55.7667 758.231 865.167 1818.12 SMD 6870 54.638 53.0305 55.7906 758.312 865.259 1818.31 SMD 6880 54.7034 53.0356 55.7702 765.53 873.495 1835.62 SMD 6890 54.7217 53.1015 55.8447 757.664 864.519 1816.76 SMD 6900 54.7257 53.1407 55.8749 758.921 865.953 1819.77 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 359.2615 986.0324 474.9220 75.7172 -2368.5584 -101.7952 0.0000 0.0000 1451.7910 877.3705 477.3437 893.3635 892.8655 471.1075 SMD 6910 54.7764 53.1477 56 745.825 851.01 1788.37 SMD 6920 54.7994 53.1526 56.0511 745.263 850.37 1787.02 SMD 6930 54.7774 53.133 56.0537 756.148 862.79 1813.12 SMD 6940 54.7507 53.1 56.067 766.669 874.795 1838.35 SMD 6950 54.659 53.048 56.04 788.273 899.445 1890.15 SMD 6960 54.6058 53.0349 56.121 789.225 900.532 1892.44 SMD 6970 54.5406 52.9762 56.1317 804.233 917.656 1928.42 SMD 6980 54.5549 52.959 56.1902 804.655 918.138 1929.44 SMD 6990 54.6157 52.8624 56.2803 803.158 916.429 1925.85 SMDTITLE: TS CURRENT_POSITION FORCE SMD 7000 54.6456 52.9029 56.3221 801.073 914.051 1920.85 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: 97.9131, 0.0120522/step Wall: 100.538, 0.0125068/step, 0.0451634 hours remaining, 9340 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 7000 357.7587 1041.2626 483.0212 62.7419 -2374.9902 -121.2985 0.0000 0.0000 1436.3796 884.8752 472.2764 900.4324 901.0892 470.2181 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 SMD 7010 54.6971 52.8842 56.3254 807.336 921.197 1935.87 SMD 7020 54.5963 53.0249 56.384 803.828 917.194 1927.45 SMD 7030 54.6009 53.0186 56.3748 813.873 928.656 1951.54 SMD 7040 54.5992 53.0769 56.4619 805.919 919.58 1932.47 SMD 7050 54.5934 53.0637 56.4632 815.562 930.583 1955.59 SMD 7060 54.6185 53.0687 56.5 816.936 932.151 1958.88 SMD 7070 54.5661 53.223 56.5302 813.672 928.427 1951.06 SMD 7080 54.5375 53.2954 56.5966 809.353 923.498 1940.7 SMD 7090 54.5174 53.4093 56.6905 797.686 910.186 1912.73 SMD 7100 54.4386 53.4275 56.7339 803.473 916.789 1926.6 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 362.3009 1045.3584 477.7121 66.2607 -2384.6655 -105.2962 0.0000 0.0000 1439.5432 901.2136 473.3166 916.8716 916.7752 468.6407 SMD 7110 54.4226 53.509 56.851 790.43 901.906 1895.33 SMD 7120 54.3975 53.5248 56.8615 797.911 910.442 1913.26 SMD 7130 54.3719 53.6088 56.9911 783.466 893.96 1878.63 SMD 7140 54.4427 53.6834 57.1453 760.285 867.51 1823.04 SMD 7150 54.47 53.8774 57.1633 751.224 857.171 1801.32 SMD 7160 54.51 53.9607 57.2301 741.968 846.61 1779.12 SMD 7170 54.5596 54.0196 57.2031 747.384 852.79 1792.11 SMD 7180 54.5285 54.0816 57.1806 756.822 863.559 1814.74 SMD 7190 54.4696 54.1448 57.1007 776.17 885.636 1861.13 SMD 7200 54.4071 54.2502 56.9915 797.075 909.488 1911.26 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 348.0035 1067.9936 468.9510 60.5208 -2337.7749 -106.4211 0.0000 0.0000 1417.9062 919.1791 466.2024 935.6337 933.7815 473.9523 SMD 7210 54.3883 54.3221 56.9983 800.825 913.768 1920.25 SMD 7220 54.439 54.4046 57.0237 796.982 909.383 1911.04 SMD 7230 54.4869 54.3908 57.1479 785.602 896.397 1883.75 SMD 7240 54.5081 54.4925 57.2619 769.37 877.877 1844.83 SMD 7250 54.4975 54.4491 57.2792 779.068 888.942 1868.08 SMD 7260 54.4783 54.6098 57.2784 777.844 887.546 1865.15 SMD 7270 54.5075 54.6568 57.2529 785.098 895.823 1882.54 SMD 7280 54.5278 54.7871 57.2622 782.122 892.427 1875.41 SMD 7290 54.5374 54.8544 57.2739 783.784 894.323 1879.39 SMD 7300 54.5238 54.9117 57.353 777.762 887.452 1864.95 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 356.1137 1046.0051 467.0873 60.8917 -2337.0842 -125.5732 0.0000 0.0000 1469.9119 937.3522 483.3017 952.9875 953.2185 477.8555 SMD 7310 54.4701 54.9882 57.4477 770.579 879.256 1847.73 SMD 7320 54.3965 54.9888 57.5678 766.164 874.218 1837.14 SMD 7330 54.3947 55.0984 57.7161 745.801 850.984 1788.32 SMD 7340 54.3466 55.105 57.7152 756.956 863.712 1815.06 SMD 7350 54.3292 55.1555 57.7189 762.57 870.118 1828.52 SMD 7360 54.3954 55.1296 57.713 769.775 878.339 1845.8 SMD 7370 54.3915 55.1396 57.7948 766.044 874.081 1836.85 SMD 7380 54.4009 55.103 57.8233 772.449 881.389 1852.21 SMD 7390 54.3772 55.2473 57.8786 764.48 872.297 1833.1 SMD 7400 54.3379 55.1908 57.8641 781.428 891.635 1873.74 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 373.8061 1038.3323 474.8326 66.0758 -2347.7872 -127.2087 0.0000 0.0000 1474.3470 952.3979 484.7600 968.1830 968.3670 477.5754 SMD 7410 54.3462 55.3274 57.8539 781.56 891.786 1874.06 SMD 7420 54.3538 55.2812 57.8802 789.042 900.322 1892 SMD 7430 54.3676 55.3668 57.9542 780.168 890.197 1870.72 SMD 7440 54.3358 55.4737 57.9964 777.166 886.772 1863.52 SMD 7450 54.2445 55.4913 58.0775 778.305 888.072 1866.25 SMD 7460 54.1089 55.6418 58.1733 770.811 879.521 1848.28 SMD 7470 54.0477 55.5585 58.247 778.137 887.88 1865.85 SMD 7480 53.9384 55.6463 58.3846 767.337 875.557 1839.95 SMD 7490 53.9635 55.6327 58.4785 761.727 869.155 1826.5 SMD 7500 53.9879 55.67 58.6352 743.551 848.416 1782.92 PRESSURE: 7500 0 0 0 0 0 0 0 0 0 GPRESSURE: 7500 0 0 0 0 0 0 0 0 0 PRESSAVG: 7500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7500 0 0 0 0 0 0 0 0 0 ENERGY: 7500 360.9383 1040.7231 476.1958 64.7606 -2372.6979 -68.7568 0.0000 0.0000 1474.1227 975.2858 484.6862 991.0937 991.0148 487.3660 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 SMD 7510 54.0248 55.7296 58.7472 729.568 832.461 1749.39 SMD 7520 54.0865 55.7488 58.8171 722.958 824.919 1733.54 SMD 7530 54.0544 55.8146 58.9313 712.402 812.874 1708.23 SMD 7540 54.0491 55.8565 58.9558 714.857 815.675 1714.11 SMD 7550 54.0439 55.8415 59.0722 707.901 807.738 1697.43 SMD 7560 54.0422 55.9227 59.0645 712.098 812.527 1707.5 SMD 7570 54.0028 55.9912 58.9787 730.747 833.806 1752.22 SMD 7580 53.9659 56.0475 59.0086 733.342 836.767 1758.44 SMD 7590 53.9063 56.0977 59.026 739.537 843.836 1773.29 SMD 7600 53.8366 56.0549 59.2267 726.181 828.596 1741.27 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 385.9845 990.9982 462.3883 59.5083 -2281.7539 -141.0324 0.0000 0.0000 1516.7960 992.8890 498.7171 1008.7158 1009.1574 493.6351 SMD 7610 53.7718 56.1102 59.409 708.456 808.371 1698.77 SMD 7620 53.5626 56.0439 59.4694 725.48 827.796 1739.59 SMD 7630 53.4606 56.1272 59.5473 723.2 825.195 1734.12 SMD 7640 53.3678 55.9634 59.5311 751.006 856.922 1800.79 SMD 7650 53.2952 55.9997 59.5451 759.43 866.535 1821 SMD 7660 53.3785 55.821 59.5832 769.773 878.336 1845.79 SMD 7670 53.3609 55.8155 59.6459 770.702 879.397 1848.02 SMD 7680 53.4143 55.8399 59.7105 764.997 872.886 1834.34 SMD 7690 53.5251 55.7653 59.8033 758.588 865.574 1818.98 SMD 7700 53.5081 55.811 59.8337 760.625 867.898 1823.86 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 331.0348 1056.7349 473.5366 82.9374 -2378.0213 -93.7557 0.0000 0.0000 1527.1222 999.5890 502.1123 1015.0615 1017.7259 495.8783 SMD 7710 53.6017 55.6853 59.909 761.302 868.67 1825.48 SMD 7720 53.53 55.7301 59.9098 770.999 879.735 1848.73 SMD 7730 53.4599 55.6552 59.8563 796.717 909.08 1910.4 SMD 7740 53.4191 55.6574 59.9635 792.074 903.782 1899.27 SMD 7750 53.323 55.6093 60.0187 801.763 914.838 1922.5 SMD 7760 53.1662 55.5202 60.1128 812.315 926.878 1947.8 SMD 7770 53.0334 55.3899 60.2776 814.014 928.817 1951.88 SMD 7780 52.8609 55.2783 60.4763 811.919 926.426 1946.85 SMD 7790 52.7113 55.1337 60.7265 803.25 916.534 1926.07 SMD 7800 52.6344 55.1076 60.9741 782.409 892.755 1876.1 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 364.6452 1006.0530 464.2827 68.2890 -2315.8381 -105.2799 0.0000 0.0000 1530.6951 1012.8470 503.2870 1028.8743 1030.0137 499.4917 SMD 7810 52.5639 55.0398 61.1393 775.974 885.411 1860.66 SMD 7820 52.5345 55.0383 61.0821 794.711 906.792 1905.59 SMD 7830 52.5584 55.0531 61.0407 806.817 920.604 1934.62 SMD 7840 52.6345 55.0308 61.0076 817.117 932.358 1959.32 SMD 7850 52.681 55.1767 61.0638 804.682 918.169 1929.5 SMD 7860 52.8549 55.0889 61.1722 793.104 904.958 1901.74 SMD 7870 52.9188 55.1959 61.4458 750.815 856.704 1800.34 SMD 7880 52.8544 55.1035 61.5028 761.377 868.756 1825.66 SMD 7890 52.6639 55.1625 61.6101 761.851 869.297 1826.8 SMD 7900 52.5346 55.2113 61.7646 752.493 858.619 1804.36 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 383.4272 1026.1721 508.7750 69.6315 -2384.2709 -128.3689 0.0000 0.0000 1560.5055 1035.8716 513.0886 1052.0195 1052.1996 502.9545 SMD 7910 52.3974 55.2118 61.8997 749.74 855.478 1797.76 SMD 7920 52.3235 55.2577 62.1281 726.531 828.996 1742.11 SMD 7930 52.3087 55.1579 62.3983 703.737 802.987 1687.45 SMD 7940 52.1775 55.149 62.646 684.976 781.581 1642.47 SMD 7950 52.0971 55.0261 62.767 689.349 786.57 1652.95 SMD 7960 52.0244 54.9995 62.9813 673.093 768.021 1613.97 SMD 7970 52.0018 54.9591 63.0814 671.32 765.999 1609.72 SMD 7980 51.9501 54.9851 62.9713 697.173 795.497 1671.71 SMD 7990 51.8356 54.9817 62.9724 712.739 813.259 1709.04 SMDTITLE: TS CURRENT_POSITION FORCE SMD 8000 51.8613 54.9658 63.0092 715.507 816.417 1715.67 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: 110.045, 0.0121322/step Wall: 112.891, 0.012353/step, 0.0411766 hours remaining, 9808 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 8000 360.8283 1061.5094 492.6304 65.6035 -2358.8093 -114.0653 0.0000 0.0000 1549.7860 1057.4830 509.5640 1073.9767 1072.8638 510.2022 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 SMD 8010 51.7974 54.8635 63.0533 728.602 831.359 1747.07 SMD 8020 51.7594 54.9247 63.175 717.627 818.836 1720.76 SMD 8030 51.8497 54.7868 63.3537 704.364 803.703 1688.96 SMD 8040 51.7275 54.8905 63.434 701.545 800.486 1682.19 SMD 8050 51.7485 54.7434 63.4131 721.995 823.821 1731.23 SMD 8060 51.6328 54.7547 63.5454 717.617 818.825 1720.73 SMD 8070 51.4686 54.7581 63.543 736.221 840.053 1765.34 SMD 8080 51.2536 54.7286 63.5858 753.609 859.893 1807.04 SMD 8090 51.0655 54.8322 63.7662 740.271 844.674 1775.05 SMD 8100 50.9618 54.6526 63.9678 738.286 842.409 1770.3 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 364.7270 1079.8643 476.2915 67.6880 -2392.0778 -87.7152 0.0000 0.0000 1558.2341 1067.0119 512.3418 1083.2313 1083.4414 512.7008 SMD 8110 50.8953 54.7015 64.2623 704.852 804.259 1690.13 SMD 8120 50.8183 54.5347 64.3858 711.687 812.058 1706.51 SMD 8130 50.7713 54.587 64.4634 708.252 808.139 1698.28 SMD 8140 50.7159 54.648 64.4744 714.361 815.109 1712.93 SMD 8150 50.7031 54.6836 64.4306 727.601 830.217 1744.67 SMD 8160 50.6686 54.8316 64.4837 720.362 821.957 1727.32 SMD 8170 50.7769 54.8201 64.5187 718.103 819.379 1721.9 SMD 8180 50.7861 54.9067 64.5977 708.713 808.665 1699.38 SMD 8190 50.8224 54.9037 64.6896 701.998 801.002 1683.28 SMD 8200 50.8745 54.9069 64.7536 697.921 796.351 1673.51 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 371.4988 1076.2033 474.9111 67.9911 -2377.1061 -94.2830 0.0000 0.0000 1570.0243 1089.2396 516.2183 1105.8980 1105.5409 513.3526 SMD 8210 50.7261 54.9673 64.9328 685.339 781.994 1643.34 SMD 8220 50.6844 54.8802 64.9998 692.728 790.425 1661.05 SMD 8230 50.5107 54.9212 65.1669 684.755 781.328 1641.93 SMD 8240 50.423 54.8231 65.2638 691.361 788.866 1657.78 SMD 8250 50.4161 54.8069 65.3222 692.99 790.724 1661.68 SMD 8260 50.325 54.8386 65.466 684.05 780.524 1640.24 SMD 8270 50.3752 54.7785 65.5567 680.594 776.58 1631.96 SMD 8280 50.2471 54.8799 65.6886 670.814 765.42 1608.51 SMD 8290 50.1856 54.7194 65.8545 670.126 764.636 1606.86 SMD 8300 50.1051 54.7295 65.9003 676.231 771.601 1621.5 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 344.9486 1090.4094 473.6465 65.1127 -2351.3760 -81.9119 0.0000 0.0000 1565.6406 1106.4700 514.7770 1123.2224 1122.2676 517.3027 SMD 8310 49.9592 54.6907 65.8511 703.411 802.615 1686.67 SMD 8320 49.9684 54.7088 65.8349 712.526 813.016 1708.53 SMD 8330 49.9917 54.8614 65.8547 706.309 805.921 1693.62 SMD 8340 50.0658 54.8576 65.8397 712.834 813.367 1709.26 SMD 8350 50.0751 54.9574 65.9416 699.2 797.811 1676.57 SMD 8360 49.991 54.8889 65.9953 709.8 809.906 1701.99 SMD 8370 49.9228 54.8684 66.1243 705.22 804.679 1691.01 SMD 8380 49.8365 54.8581 66.239 703.102 802.262 1685.93 SMD 8390 49.8553 54.8318 66.3552 695.513 793.603 1667.73 SMD 8400 49.8555 54.8922 66.4829 681.418 777.52 1633.93 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 341.6726 1048.6413 448.3241 58.7524 -2328.3739 -99.9444 0.0000 0.0000 1648.7273 1117.7994 542.0956 1133.8456 1135.3860 523.9432 SMD 8410 49.8968 54.883 66.6266 667.315 761.428 1600.12 SMD 8420 49.9178 54.8777 66.8263 646.045 737.158 1549.11 SMD 8430 49.8949 54.8297 67.0137 632.173 721.33 1515.85 SMD 8440 49.9065 54.7543 67.2348 613.203 699.684 1470.36 SMD 8450 49.8834 54.7507 67.2927 615.049 701.791 1474.79 SMD 8460 49.9021 54.7229 67.3716 612.971 699.42 1469.81 SMD 8470 50.0059 54.8013 67.3815 608.431 694.239 1458.92 SMD 8480 50.0676 54.8752 67.4199 602.614 687.603 1444.98 SMD 8490 50.2281 54.9539 67.4963 584.992 667.495 1402.72 SMD 8500 50.2768 55 67.5301 582.559 664.719 1396.88 PRESSURE: 8500 0 0 0 0 0 0 0 0 0 GPRESSURE: 8500 0 0 0 0 0 0 0 0 0 PRESSAVG: 8500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8500 0 0 0 0 0 0 0 0 0 ENERGY: 8500 381.1872 1066.9087 488.1294 58.5625 -2356.7081 -77.1919 0.0000 0.0000 1585.8862 1146.7740 521.4337 1163.0669 1163.9022 530.4812 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 SMD 8510 50.3729 54.9962 67.6619 566.493 646.388 1358.36 SMD 8520 50.4032 54.9708 67.7619 560.5 639.548 1343.99 SMD 8530 50.3005 54.9087 67.7418 582.462 664.608 1396.65 SMD 8540 50.2484 54.8872 67.7905 588.615 671.629 1411.41 SMD 8550 50.2111 54.829 67.7926 603.139 688.201 1446.23 SMD 8560 50.2177 54.7619 67.8317 610.275 696.344 1463.35 SMD 8570 50.2459 54.7284 67.9436 603.25 688.328 1446.5 SMD 8580 50.2575 54.5584 67.9597 620.504 708.016 1487.87 SMD 8590 50.2412 54.494 68.0846 616.406 703.34 1478.05 SMD 8600 50.2389 54.3234 68.0749 638.269 728.285 1530.47 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 321.4812 1119.7631 486.4556 72.5533 -2399.7093 -95.4966 0.0000 0.0000 1646.6762 1151.7235 541.4212 1168.0574 1167.9277 531.9750 SMD 8610 50.2654 54.2437 68.1254 643.414 734.157 1542.81 SMD 8620 50.3744 54.1713 68.1976 639.93 730.181 1534.45 SMD 8630 50.3916 54.0828 68.2699 643.095 733.793 1542.04 SMD 8640 50.3945 54.061 68.3357 643.468 734.219 1542.94 SMD 8650 50.3386 53.94 68.4883 641.642 732.135 1538.56 SMD 8660 50.2663 53.8931 68.6765 630.561 719.491 1511.99 SMD 8670 50.1986 53.8194 68.8405 624.546 712.628 1497.56 SMD 8680 50.0782 53.8026 68.9932 619.427 706.787 1485.29 SMD 8690 50.0196 53.7498 69.116 617.388 704.46 1480.4 SMD 8700 49.9217 53.6676 69.1806 628.19 716.785 1506.3 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 385.6995 1075.8468 476.2302 62.7317 -2374.0860 -67.6865 0.0000 0.0000 1606.3763 1165.1120 528.1708 1181.7671 1182.2176 539.4027 SMD 8710 49.8488 53.5803 69.3143 627.81 716.352 1505.39 SMD 8720 49.812 53.4951 69.406 631.197 720.217 1513.51 SMD 8730 49.735 53.3817 69.5046 637.95 727.922 1529.7 SMD 8740 49.7194 53.3002 69.5044 653.101 745.21 1566.03 SMD 8750 49.6692 53.1695 69.4407 682.937 779.253 1637.58 SMD 8760 49.6681 53.1297 69.4159 697.905 796.333 1673.47 SMD 8770 49.6868 53.0686 69.4012 711.691 812.063 1706.52 SMD 8780 49.6963 53.0394 69.5007 707.288 807.039 1695.97 SMD 8790 49.7332 53.0328 69.6219 696.526 794.759 1670.16 SMD 8800 49.6484 53.0346 69.7486 691.753 789.313 1658.72 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 352.9427 1130.7169 482.8391 62.9020 -2365.2596 -100.5212 0.0000 0.0000 1607.0988 1170.7186 528.4083 1187.8890 1186.0493 535.8199 SMD 8810 49.7107 53.0523 69.928 669.355 763.756 1605.01 SMD 8820 49.6233 53.0267 70.1105 658.526 751.4 1579.04 SMD 8830 49.5541 53.1101 70.31 636.636 726.423 1526.55 SMD 8840 49.4955 53.0547 70.5332 620.239 707.714 1487.24 SMD 8850 49.3891 53.21 70.653 607.19 692.824 1455.95 SMD 8860 49.2552 53.2579 70.7947 600.021 684.644 1438.76 SMD 8870 49.206 53.4363 71.0076 568.429 648.596 1363 SMD 8880 49.1198 53.5608 71.0777 563.457 642.924 1351.08 SMD 8890 49.1608 53.5762 71.1481 558.291 637.029 1338.69 SMD 8900 49.2701 53.6212 71.1263 560.325 639.349 1343.57 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 344.0577 1105.6304 519.4895 67.9709 -2354.4891 -88.9755 0.0000 0.0000 1609.4522 1203.1360 529.1821 1220.0643 1218.6643 531.4899 SMD 8910 49.3347 53.5246 71.1737 564.787 644.441 1354.27 SMD 8920 49.5658 53.4927 71.2136 555.81 634.198 1332.75 SMD 8930 49.6203 53.4945 71.2794 551.425 629.194 1322.23 SMD 8940 49.7851 53.4786 71.3562 540.016 616.176 1294.87 SMD 8950 49.7386 53.5608 71.3982 539.651 615.76 1294 SMD 8960 49.6394 53.5835 71.357 558.615 637.398 1339.47 SMD 8970 49.5565 53.6509 71.4009 561.186 640.332 1345.64 SMD 8980 49.4007 53.7297 71.3876 575.67 656.859 1380.37 SMD 8990 49.3792 53.6494 71.4806 577.599 659.06 1384.99 SMDTITLE: TS CURRENT_POSITION FORCE SMD 9000 49.2731 53.8342 71.5979 562.847 642.227 1349.62 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: 121.787, 0.0117422/step Wall: 125.275, 0.0123841/step, 0.0378402 hours remaining, 9808 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 9000 352.8631 1085.3780 493.5968 70.9570 -2331.4756 -100.7515 0.0000 0.0000 1642.0945 1212.6622 539.9148 1229.0661 1229.0711 541.1191 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 SMD 9010 49.1808 53.7533 71.6808 570.565 651.034 1368.13 SMD 9020 49.1163 53.8992 71.8084 554.493 632.695 1329.59 SMD 9030 49.0269 53.8719 71.7531 578.35 659.916 1386.79 SMD 9040 48.961 53.8421 71.8798 574.607 655.646 1377.82 SMD 9050 48.969 53.9089 71.8037 589.112 672.196 1412.6 SMD 9060 48.9582 53.8612 71.7416 610.623 696.741 1464.18 SMD 9070 49.0651 53.9848 71.7475 603.354 688.447 1446.75 SMD 9080 49.0937 54.0345 71.7534 605.924 691.379 1452.91 SMD 9090 49.1581 54.1409 71.8517 589.033 672.106 1412.41 SMD 9100 49.1294 54.1889 71.8524 595.924 679.968 1428.93 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 370.9395 1134.4509 513.8153 84.6692 -2408.8430 -66.0169 0.0000 0.0000 1592.0299 1221.0450 523.4537 1238.0122 1235.8233 538.6835 SMD 9110 49.1288 54.3054 72.0648 565.737 645.525 1356.55 SMD 9120 49.1577 54.2902 72.1139 566.502 646.397 1358.38 SMD 9130 49.1494 54.4301 71.9485 589.885 673.078 1414.45 SMD 9140 49.0248 54.5318 72.013 589.622 672.778 1413.82 SMD 9150 49.0926 54.5574 72.0003 594.174 677.972 1424.74 SMD 9160 49.2074 54.671 72.1538 565.754 645.544 1356.59 SMD 9170 49.2306 54.5921 72.1432 579.899 661.684 1390.51 SMD 9180 49.0902 54.709 72.1693 585.106 667.625 1402.99 SMD 9190 48.9631 54.6782 72.2249 595.434 679.409 1427.76 SMD 9200 48.9996 54.668 72.1364 615.305 702.083 1475.4 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 375.9697 1126.3976 462.1483 75.1070 -2385.5596 -76.8534 0.0000 0.0000 1653.2312 1230.4409 543.5765 1247.2047 1245.8442 547.4700 SMD 9210 48.9956 54.6779 72.2528 606.587 692.136 1454.5 SMD 9220 49.0356 54.6143 72.3045 609.624 695.601 1461.78 SMD 9230 48.9738 54.6624 72.2598 625.085 713.243 1498.86 SMD 9240 48.884 54.555 72.3962 626.727 715.116 1502.79 SMD 9250 48.8054 54.5674 72.5432 617.905 705.05 1481.64 SMD 9260 48.6719 54.6094 72.7041 608.334 694.129 1458.69 SMD 9270 48.6757 54.6378 72.9028 585.939 668.576 1404.99 SMD 9280 48.7147 54.7577 73.0888 556.946 635.494 1335.47 SMD 9290 48.8128 54.7495 73.2122 542.288 618.769 1300.32 SMD 9300 48.8227 54.7846 73.1406 558.208 636.933 1338.49 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 363.5431 1138.5656 452.4147 89.4035 -2349.7950 -82.5024 0.0000 0.0000 1639.4721 1251.1017 539.0525 1268.2845 1265.7125 546.1790 SMD 9310 48.8028 54.8195 73.1378 565.976 645.797 1357.12 SMD 9320 48.8375 54.8316 73.257 554.356 632.539 1329.26 SMD 9330 48.7954 54.8818 73.4843 529.09 603.709 1268.67 SMD 9340 48.8844 54.9005 73.6953 500.428 571.005 1199.95 SMD 9350 49.0903 54.9005 73.8457 474.783 541.742 1138.45 SMD 9360 49.209 54.8366 73.8582 478.772 546.295 1148.02 SMD 9370 49.3925 54.8247 73.8957 471.647 538.165 1130.94 SMD 9380 49.4729 54.6692 74.0231 467.628 533.579 1121.3 SMD 9390 49.4965 54.6732 74.1431 457.115 521.583 1096.09 SMD 9400 49.3951 54.6256 74.2698 456.735 521.15 1095.18 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 412.6943 1121.3843 497.7859 76.7113 -2388.8010 -83.5229 0.0000 0.0000 1635.3417 1271.5937 537.6945 1288.4371 1288.0461 545.3259 SMD 9410 49.2642 54.4572 74.3802 468.836 534.957 1124.2 SMD 9420 49.2537 54.5192 74.4441 464.512 530.024 1113.83 SMD 9430 49.227 54.26 74.4371 493.564 563.172 1183.49 SMD 9440 49.3487 54.316 74.4952 482.506 550.555 1156.97 SMD 9450 49.4111 54.2085 74.5089 492.734 562.226 1181.5 SMD 9460 49.5151 54.1709 74.5228 495.607 565.504 1188.39 SMD 9470 49.544 54.2557 74.628 481.349 549.235 1154.2 SMD 9480 49.6386 54.0876 74.651 492.455 561.908 1180.83 SMD 9490 49.6809 54.1379 74.8301 469.063 535.216 1124.74 SMD 9500 49.7298 54.0329 74.8353 481.171 549.032 1153.77 PRESSURE: 9500 0 0 0 0 0 0 0 0 0 GPRESSURE: 9500 0 0 0 0 0 0 0 0 0 PRESSAVG: 9500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9500 0 0 0 0 0 0 0 0 0 ENERGY: 9500 425.1977 1139.6060 469.2546 73.5779 -2381.1217 -46.4054 0.0000 0.0000 1599.1294 1279.2385 525.7880 1296.7452 1295.1624 540.4464 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 SMD 9510 49.8404 54.1511 74.8452 473.471 540.246 1135.31 SMD 9520 49.7825 54.3402 74.8662 469.472 535.683 1125.72 SMD 9530 49.8201 54.5247 74.8679 462.811 528.082 1109.75 SMD 9540 49.833 54.7182 75.0797 426.576 486.738 1022.86 SMD 9550 49.9253 54.7945 75.1933 407.869 465.392 978.006 SMD 9560 50.086 54.8237 75.4276 370.777 423.069 889.065 SMD 9570 50.0931 54.7348 75.5427 368.373 420.326 883.3 SMD 9580 50.1672 54.6893 75.5576 373.435 426.102 895.439 SMD 9590 50.0422 54.6658 75.7005 370.486 422.736 888.366 SMD 9600 50.0475 54.7199 75.7207 372.078 424.553 892.184 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 397.2884 1140.2705 495.6581 78.5107 -2435.6308 -64.1260 0.0000 0.0000 1684.7572 1296.7280 553.9421 1313.7991 1314.3052 537.2228 SMD 9610 50.009 54.7661 75.8057 367.477 419.303 881.152 SMD 9620 49.9669 54.6208 75.7875 391.24 446.418 938.132 SMD 9630 50.0944 54.4595 75.746 409.243 466.96 981.302 SMD 9640 50.1568 54.2562 75.9228 402.449 459.207 965.009 SMD 9650 50.3506 54.1413 75.9663 400.923 457.466 961.351 SMD 9660 50.2872 53.9647 76.0902 407.554 465.032 977.25 SMD 9670 50.4087 53.8554 76.1711 404.604 461.667 970.178 SMD 9680 50.3868 53.867 76.1621 414.996 473.524 995.095 SMD 9690 50.462 53.9514 76.232 403.088 459.937 966.543 SMD 9700 50.513 54.1164 76.2604 393.092 448.531 942.573 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 395.5716 1120.3688 498.4886 88.7501 -2376.2615 -94.2507 0.0000 0.0000 1669.4542 1302.1211 548.9105 1319.1796 1320.7941 544.6653 SMD 9710 50.4057 54.2652 76.4068 376.678 429.803 903.216 SMD 9720 50.3966 54.4695 76.4137 370.718 423.001 888.923 SMD 9730 50.3219 54.4786 76.5048 369.978 422.157 887.149 SMD 9740 50.3048 54.3898 76.5016 386.163 440.624 925.958 SMD 9750 50.4632 54.2463 76.559 386.75 441.294 927.365 SMD 9760 50.443 54.0553 76.5869 405.652 462.862 972.69 SMD 9770 50.5857 53.9592 76.6288 406.155 463.436 973.895 SMD 9780 50.7084 53.7823 76.6556 415.637 474.256 996.633 SMD 9790 50.6413 53.6912 76.6855 430.207 490.88 1031.57 SMD 9800 50.816 53.5275 76.6687 441.939 504.267 1059.7 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 390.4585 1142.2559 491.9349 77.1852 -2397.5159 -74.0856 0.0000 0.0000 1675.4125 1305.6455 550.8696 1322.7115 1323.9177 548.0475 SMD 9810 50.8433 53.4357 76.7786 439.27 501.222 1053.3 SMD 9820 50.8823 53.3596 76.7254 458.425 523.078 1099.23 SMD 9830 50.9663 53.3112 76.7656 459.439 524.235 1101.66 SMD 9840 50.943 53.4242 76.7987 456.838 521.267 1095.42 SMD 9850 51.0822 53.4513 76.7673 459.68 524.509 1102.24 SMD 9860 51.1908 53.6648 76.8795 430.723 491.47 1032.81 SMD 9870 51.3763 53.8507 76.9037 411.776 469.85 987.374 SMD 9880 51.5005 54.1519 76.9063 391.691 446.932 939.213 SMD 9890 51.5121 54.3805 76.9008 384.603 438.845 922.218 SMD 9900 51.5747 54.5184 76.8539 386.688 441.224 927.218 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 341.6681 1165.8720 469.1887 71.1369 -2354.3089 -57.4601 0.0000 0.0000 1682.7294 1318.8260 553.2754 1335.5252 1338.5328 547.3327 SMD 9910 51.5218 54.6704 76.9011 381.133 434.885 913.897 SMD 9920 51.6007 54.7133 76.843 390.404 445.464 936.127 SMD 9930 51.6875 54.8986 76.9187 370 422.182 887.202 SMD 9940 51.7608 55.0277 76.9417 361.91 412.951 867.804 SMD 9950 51.8962 55.1433 76.9163 358.012 408.503 858.457 SMD 9960 51.9438 55.2082 76.9781 350.275 399.676 839.905 SMD 9970 52.0417 55.1658 76.8999 367.193 418.979 880.471 SMD 9980 52.1413 55.1967 76.8642 372.781 425.355 893.87 SMD 9990 52.1809 55.116 76.861 384.976 439.27 923.112 SMDTITLE: TS CURRENT_POSITION FORCE SMD 10000 52.3067 55.04 76.8352 394.932 450.63 946.985 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: 132.919, 0.0111313/step Wall: 136.637, 0.0113623/step, 0.0315621 hours remaining, 9808 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 10000 419.2252 1142.8450 462.3709 66.1779 -2396.6175 -50.0313 0.0000 0.0000 1683.3345 1327.3047 553.4743 1345.1163 1344.4412 550.7459 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 SMD 10010 52.3674 55.0818 76.866 392.481 447.834 941.108 SMD 10020 52.3826 55.1085 76.831 403.378 460.268 967.238 SMD 10030 52.5037 55.1782 76.833 399.534 455.881 958.02 SMD 10040 52.4782 55.2783 76.8081 406.358 463.668 974.382 SMD 10050 52.4501 55.3171 76.709 428.302 488.707 1027 SMD 10060 52.4434 55.3987 76.6804 435.79 497.251 1044.96 SMD 10070 52.475 55.3554 76.6376 451.643 515.34 1082.97 SMD 10080 52.5691 55.4177 76.636 450.448 513.976 1080.1 SMD 10090 52.6493 55.4122 76.6244 456.248 520.594 1094.01 SMD 10100 52.7104 55.4584 76.6719 451.049 514.662 1081.55 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 403.5752 1055.7513 507.5962 81.2201 -2431.1866 -35.2554 0.0000 0.0000 1747.4507 1329.1516 574.5555 1346.4971 1348.3389 557.2183 SMD 10110 52.8203 55.4946 76.7071 445.396 508.211 1067.99 SMD 10120 52.8256 55.5164 76.7533 445.456 508.28 1068.13 SMD 10130 52.8764 55.5281 76.788 445.119 507.896 1067.33 SMD 10140 52.8573 55.4273 76.9228 442.26 504.634 1060.47 SMD 10150 52.7817 55.3673 77.1062 432.98 494.045 1038.22 SMD 10160 52.6332 55.3126 77.2071 439.665 501.672 1054.25 SMD 10170 52.529 55.3141 77.4268 422.608 482.21 1013.35 SMD 10180 52.5466 55.365 77.4686 420.562 479.875 1008.44 SMD 10190 52.5227 55.4247 77.3973 436.776 498.376 1047.32 SMD 10200 52.6284 55.4715 77.3439 443.468 506.011 1063.37 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 385.3225 1147.1502 483.8734 71.5251 -2434.2037 -35.8590 0.0000 0.0000 1720.3937 1338.2022 565.6593 1355.3728 1357.3459 565.5360 SMD 10210 52.6877 55.5837 77.2933 448.056 511.247 1074.37 SMD 10220 52.6323 55.6146 77.2831 459.327 524.107 1101.39 SMD 10230 52.5584 55.7005 77.3308 459.532 524.342 1101.89 SMD 10240 52.5319 55.7251 77.4153 455.77 520.048 1092.86 SMD 10250 52.4792 55.7435 77.3948 469.223 535.399 1125.12 SMD 10260 52.551 55.8028 77.4192 465.839 531.538 1117.01 SMD 10270 52.705 55.8282 77.4712 455.814 520.099 1092.97 SMD 10280 52.7965 55.928 77.4658 452.751 516.604 1085.63 SMD 10290 52.7959 56.0198 77.4213 461.484 526.568 1106.57 SMD 10300 52.7637 56.1095 77.451 461.506 526.594 1106.62 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 394.0572 1162.7646 505.6490 73.2245 -2455.8266 -28.0871 0.0000 0.0000 1695.5703 1347.3518 557.4974 1365.1827 1365.6461 558.9105 SMD 10310 52.6125 56.0969 77.5503 465.708 531.389 1116.7 SMD 10320 52.3843 56.1072 77.6725 469.644 535.879 1126.13 SMD 10330 52.2206 56.1803 77.8413 458.619 523.299 1099.7 SMD 10340 52.0588 56.2849 77.9452 454.701 518.829 1090.3 SMD 10350 52.03 56.4762 77.8877 460.158 525.055 1103.39 SMD 10360 51.9678 56.5586 77.7771 482.826 550.921 1157.74 SMD 10370 52.1092 56.6686 77.782 474.564 541.494 1137.93 SMD 10380 52.203 56.6853 77.7595 479.575 547.211 1149.95 SMD 10390 52.2808 56.744 77.8209 470.509 536.867 1128.21 SMD 10400 52.4742 56.7711 77.9837 441.949 504.278 1059.72 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 414.3080 1188.4297 486.7648 72.2176 -2409.8989 -44.8948 0.0000 0.0000 1651.6923 1358.6186 543.0705 1376.6650 1377.3745 558.7809 SMD 10410 52.5744 56.9003 78.0404 427.341 487.611 1024.7 SMD 10420 52.7597 57.0395 77.9963 421.515 480.963 1010.73 SMD 10430 52.9513 57.0808 78.0322 410.468 468.357 984.238 SMD 10440 53.0885 57.167 78.0373 404.068 461.055 968.893 SMD 10450 53.1963 57.2314 77.9893 408.649 466.282 979.875 SMD 10460 53.2241 57.4158 77.9962 401.825 458.496 963.514 SMD 10470 53.2802 57.6371 78.0755 380.276 433.907 911.842 SMD 10480 53.3166 57.6919 78.0568 385.572 439.95 924.54 SMD 10490 53.3069 57.9026 78.1348 368.905 420.933 884.577 SMD 10500 53.3367 57.8444 78.2968 356.226 406.466 854.175 PRESSURE: 10500 0 0 0 0 0 0 0 0 0 GPRESSURE: 10500 0 0 0 0 0 0 0 0 0 PRESSAVG: 10500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10500 0 0 0 0 0 0 0 0 0 ENERGY: 10500 398.5402 1211.6318 475.4778 62.8075 -2426.0002 -34.6235 0.0000 0.0000 1689.6327 1377.4665 555.5452 1395.7707 1393.8071 560.6253 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 SMD 10510 53.3204 57.9137 78.2381 369.505 421.618 886.016 SMD 10520 53.1679 58.1387 78.2432 371.04 423.369 889.696 SMD 10530 53.0545 58.2 78.2641 379.205 432.686 909.275 SMD 10540 52.974 58.4465 78.2041 384.339 438.543 921.584 SMD 10550 52.9552 58.4502 78.1653 399.416 455.747 957.738 SMD 10560 53.0854 58.5378 78.1505 396.225 452.105 950.085 SMD 10570 53.228 58.6545 78.1658 385.926 440.354 925.389 SMD 10580 53.4416 58.8037 78.0327 390.593 445.679 936.581 SMD 10590 53.699 59.0328 77.9864 374.525 427.345 898.052 SMD 10600 53.9903 59.0982 78.019 356.267 406.512 854.271 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 419.1005 1206.3904 478.5201 64.4611 -2421.9819 -55.8736 0.0000 0.0000 1693.6102 1384.2267 556.8529 1402.3414 1401.0117 567.7979 SMD 10610 54.2195 59.2585 77.8553 363.657 414.945 871.992 SMD 10620 54.3778 59.3229 77.8173 363.725 415.022 872.154 SMD 10630 54.5616 59.4284 77.7464 364.194 415.558 873.281 SMD 10640 54.5367 59.6197 77.5596 388.137 442.877 930.692 SMD 10650 54.5814 59.7256 77.4679 399.978 456.389 959.086 SMD 10660 54.6649 59.8512 77.3538 411.374 469.392 986.411 SMD 10670 54.6159 59.9124 77.2892 428.056 488.426 1026.41 SMD 10680 54.7062 59.8628 77.2541 439.671 501.679 1054.26 SMD 10690 54.7465 59.8776 77.3858 425.713 485.753 1020.79 SMD 10700 54.7459 59.819 77.4756 425.351 485.34 1019.93 PRESSURE: 10700 0 0 0 0 0 0 0 0 0 GPRESSURE: 10700 0 0 0 0 0 0 0 0 0 PRESSAVG: 10700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10700 0 0 0 0 0 0 0 0 0 ENERGY: 10700 353.9166 1101.8587 488.4942 78.0893 -2388.1795 -36.3279 0.0000 0.0000 1786.1418 1383.9933 587.2770 1401.5205 1402.2919 571.9509 SMD 10710 54.7649 59.8738 77.4918 426.654 486.826 1023.05 SMD 10720 54.8575 59.9636 77.4818 424.876 484.798 1018.79 SMD 10730 55.0639 60.0763 77.3799 427.974 488.332 1026.21 SMD 10740 55.1266 60.2504 77.1612 452.434 516.242 1084.86 SMD 10750 55.2812 60.4001 77.0748 453.862 517.871 1088.29 SMD 10760 55.4435 60.6164 77.0464 441.836 504.149 1059.45 SMD 10770 55.5646 60.6579 77.0421 440.847 503.021 1057.08 SMD 10780 55.6763 60.7919 77.0986 425.261 485.237 1019.71 SMD 10790 55.8437 60.832 77.07 425.1 485.053 1019.32 SMD 10800 55.9236 60.8878 77.0263 431.325 492.156 1034.25 PRESSURE: 10800 0 0 0 0 0 0 0 0 0 GPRESSURE: 10800 0 0 0 0 0 0 0 0 0 PRESSAVG: 10800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10800 0 0 0 0 0 0 0 0 0 ENERGY: 10800 361.1834 1165.2389 492.6662 73.4552 -2470.1428 -31.1040 0.0000 0.0000 1799.5949 1390.8917 591.7003 1408.4320 1410.7417 581.6536 SMD 10810 55.9541 60.9428 76.8689 457.053 521.513 1095.94 SMD 10820 56.0293 61.0056 76.7801 469.629 535.862 1126.1 SMD 10830 56.0395 61.112 76.7223 478.612 546.112 1147.64 SMD 10840 56.0455 61.1119 76.5944 505.348 576.619 1211.75 SMD 10850 56.1283 61.0945 76.6282 505.22 576.472 1211.44 SMD 10860 56.185 61.0226 76.6724 508.912 580.685 1220.29 SMD 10870 56.2606 60.9428 76.7092 513.088 585.451 1230.31 SMD 10880 56.2985 60.9468 76.8593 497.359 567.503 1192.59 SMD 10890 56.3774 60.9708 76.9086 492.364 561.803 1180.61 SMD 10900 56.4542 61.0279 76.9404 487.748 556.537 1169.54 PRESSURE: 10900 0 0 0 0 0 0 0 0 0 GPRESSURE: 10900 0 0 0 0 0 0 0 0 0 PRESSAVG: 10900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10900 0 0 0 0 0 0 0 0 0 ENERGY: 10900 395.5211 1120.3586 466.8556 58.9694 -2421.2896 -27.1525 0.0000 0.0000 1802.6841 1395.9469 592.7160 1414.2589 1414.5163 581.4020 SMD 10910 56.5413 61.0708 76.9232 490.601 559.792 1176.38 SMD 10920 56.6718 61.0808 76.922 490.776 559.992 1176.8 SMD 10930 56.6998 61.1299 76.9728 486.909 555.579 1167.53 SMD 10940 56.8474 61.1222 77.0145 481.059 548.904 1153.5 SMD 10950 56.976 61.2019 77.2199 446.622 509.61 1070.93 SMD 10960 57.076 61.1665 77.2537 446.682 509.679 1071.07 SMD 10970 57.148 61.1693 77.3145 441.901 504.224 1059.61 SMD 10980 57.1993 61.1142 77.3743 442.516 504.925 1061.08 SMD 10990 57.2221 61.0657 77.2732 467.693 533.654 1121.46 SMDTITLE: TS CURRENT_POSITION FORCE SMD 11000 57.2204 61.1176 77.3051 468.16 534.186 1122.57 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: 143.864, 0.0109453/step Wall: 148.057, 0.0114195/step, 0.0285487 hours remaining, 9808 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 11000 373.3556 1126.2035 495.3064 62.6970 -2451.3496 -20.6346 0.0000 0.0000 1819.8900 1405.4683 598.3733 1422.9696 1426.5138 577.2581 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 SMD 11010 57.2231 61.0236 77.3204 480.834 548.647 1152.96 SMD 11020 57.2131 61.0439 77.4111 475.475 542.533 1140.12 SMD 11030 57.1935 60.8929 77.512 481.018 548.858 1153.41 SMD 11040 57.1811 60.8479 77.6058 479.864 547.54 1150.64 SMD 11050 57.2411 60.7112 77.763 471.464 537.956 1130.5 SMD 11060 57.2098 60.621 77.8542 474.922 541.901 1138.79 SMD 11070 57.1647 60.5651 77.857 489.664 558.722 1174.14 SMD 11080 57.2025 60.4544 77.9496 490.17 559.3 1175.35 SMD 11090 57.2297 60.4063 77.9427 501.418 572.135 1202.32 SMD 11100 57.3018 60.2742 77.9664 511.3 583.411 1226.02 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 365.4902 1123.5301 474.1470 59.9189 -2384.7301 -38.7057 0.0000 0.0000 1811.6381 1411.2885 595.6601 1429.1378 1431.2004 576.3223 SMD 11110 57.4278 60.1932 77.9851 515.129 587.78 1235.2 SMD 11120 57.592 60.1656 77.9591 519.45 592.71 1245.56 SMD 11130 57.7967 60.0301 77.8756 537.093 612.84 1287.86 SMD 11140 57.9612 59.9674 77.85 543.747 620.434 1303.82 SMD 11150 58.174 59.8331 77.8726 545.459 622.387 1307.93 SMD 11160 58.2074 59.7648 77.7191 578.951 660.602 1388.23 SMD 11170 58.2205 59.7984 77.7534 579.45 661.172 1389.43 SMD 11180 58.3208 59.7087 77.7693 585.833 668.454 1404.73 SMD 11190 58.3423 59.7973 77.8062 581.654 663.686 1394.71 SMD 11200 58.465 59.6631 77.8933 579.444 661.165 1389.42 PRESSURE: 11200 0 0 0 0 0 0 0 0 0 GPRESSURE: 11200 0 0 0 0 0 0 0 0 0 PRESSAVG: 11200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11200 0 0 0 0 0 0 0 0 0 ENERGY: 11200 408.8365 1160.0395 496.8362 73.8714 -2397.7474 -40.2427 0.0000 0.0000 1714.8052 1416.3987 563.8218 1435.2484 1433.7793 574.3321 SMD 11210 58.5699 59.6435 78.0318 562.967 642.364 1349.91 SMD 11220 58.6459 59.5172 78.1044 565.137 644.84 1355.11 SMD 11230 58.768 59.4674 78.1378 564.927 644.6 1354.61 SMD 11240 58.8197 59.4574 78.2668 552.381 630.285 1324.52 SMD 11250 58.9347 59.4124 78.2892 553.862 631.974 1328.07 SMD 11260 59.0322 59.4533 78.2176 564.098 643.654 1352.62 SMD 11270 59.2198 59.3812 78.2123 567.071 647.047 1359.75 SMD 11280 59.4659 59.373 78.2259 559.367 638.256 1341.27 SMD 11290 59.5836 59.4058 78.1808 565.093 644.79 1355 SMD 11300 59.7679 59.4412 78.2217 554.171 632.327 1328.82 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 391.4253 1119.2925 495.8662 68.6898 -2312.0483 -81.9278 0.0000 0.0000 1747.9454 1429.2430 574.7181 1447.2798 1448.5575 576.3686 SMD 11310 59.922 59.4914 78.2715 542.758 619.305 1301.45 SMD 11320 59.9971 59.4707 78.2389 552.944 630.928 1325.87 SMD 11330 60.1445 59.4444 78.147 567.727 647.795 1361.32 SMD 11340 60.3005 59.3946 78.1629 568.002 648.109 1361.98 SMD 11350 60.4472 59.295 78.0881 585.421 667.985 1403.75 SMD 11360 60.4386 59.3268 78.0736 594.411 678.242 1425.3 SMD 11370 60.5795 59.2688 78.122 591.462 674.878 1418.23 SMD 11380 60.6272 59.2361 78.1725 592.093 675.598 1419.75 SMD 11390 60.6842 59.1547 78.1209 610.294 696.365 1463.39 SMD 11400 60.8477 59.0837 78.1313 612.387 698.754 1468.41 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 379.5171 1149.1725 493.9708 78.4231 -2429.1858 -29.7714 0.0000 0.0000 1790.5107 1432.6372 588.7135 1451.0640 1452.8123 579.1237 SMD 11410 60.8557 59.1279 78.0714 626.099 714.4 1501.29 SMD 11420 60.8641 59.1499 77.9519 649.945 741.608 1558.47 SMD 11430 60.8989 59.2579 78.0107 640.453 730.778 1535.71 SMD 11440 61.028 59.3046 77.9762 643.006 733.691 1541.83 SMD 11450 61.1354 59.3713 77.9929 638.084 728.075 1530.02 SMD 11460 61.2591 59.3903 77.9733 640.701 731.061 1536.3 SMD 11470 61.454 59.4315 77.9436 638.959 729.073 1532.12 SMD 11480 61.5176 59.4845 77.9961 632.442 721.637 1516.5 SMD 11490 61.5941 59.4754 78.0329 631.682 720.77 1514.67 SMD 11500 61.7434 59.5034 78.1545 611.679 697.945 1466.71 PRESSURE: 11500 0 0 0 0 0 0 0 0 0 GPRESSURE: 11500 0 0 0 0 0 0 0 0 0 PRESSAVG: 11500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11500 0 0 0 0 0 0 0 0 0 ENERGY: 11500 367.7987 1172.1853 508.5554 75.4885 -2426.4213 -44.5510 0.0000 0.0000 1792.4446 1445.5003 589.3493 1464.2995 1465.5752 583.7501 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 SMD 11510 61.8104 59.3169 78.2714 612.138 698.469 1467.81 SMD 11520 61.988 59.1495 78.334 612.442 698.817 1468.54 SMD 11530 62.1524 59.0169 78.5508 588.817 671.859 1411.89 SMD 11540 62.259 58.7855 78.693 586.307 668.996 1405.87 SMD 11550 62.3012 58.7219 78.8356 576.056 657.298 1381.29 SMD 11560 62.3234 58.6457 78.8909 580.527 662.4 1392.01 SMD 11570 62.4083 58.5515 78.8961 589.71 672.879 1414.03 SMD 11580 62.3535 58.4826 78.9225 602.514 687.488 1444.73 SMD 11590 62.4056 58.3192 78.9255 618.765 706.031 1483.7 SMD 11600 62.4911 58.3706 78.999 607.984 693.73 1457.85 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 398.7308 1159.4471 487.0310 78.6900 -2390.7829 -49.9958 0.0000 0.0000 1776.5227 1459.6429 584.1143 1478.8745 1478.2604 588.2987 SMD 11610 62.5321 58.309 78.9955 618.835 706.111 1483.87 SMD 11620 62.6329 58.2953 79.0037 621.071 708.663 1489.23 SMD 11630 62.8374 58.2988 79.0568 609.346 695.283 1461.12 SMD 11640 62.9796 58.3165 78.9601 622.122 709.862 1491.75 SMD 11650 62.9935 58.4228 78.9291 627.005 715.433 1503.46 SMD 11660 63.0352 58.4547 78.8562 641.431 731.894 1538.05 SMD 11670 63.1298 58.5728 78.9107 628.243 716.846 1506.43 SMD 11680 63.1508 58.5405 78.8955 639.976 730.233 1534.56 SMD 11690 63.1746 58.5705 78.9119 642.673 733.311 1541.03 SMD 11700 63.2296 58.518 78.9481 646.287 737.434 1549.69 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 400.4638 1132.5202 486.7392 78.8593 -2339.6145 -58.2169 0.0000 0.0000 1766.9943 1467.7454 580.9814 1487.1684 1485.3547 587.3032 SMD 11710 63.2641 58.4876 78.9453 655.278 747.693 1571.25 SMD 11720 63.1806 58.525 78.9928 659.431 752.432 1581.21 SMD 11730 63.2118 58.4536 79.0372 664.6 758.331 1593.61 SMD 11740 63.1803 58.4831 79.073 667.858 762.048 1601.42 SMD 11750 63.0442 58.3763 79.0817 690.76 788.179 1656.33 SMD 11760 63.0822 58.3039 79.0574 705.537 805.041 1691.77 SMD 11770 63.1005 58.3059 79.1256 702.985 802.129 1685.65 SMD 11780 63.1229 58.3049 79.1096 712.588 813.086 1708.67 SMD 11790 63.1801 58.4419 79.1479 702.713 801.819 1685 SMD 11800 63.1629 58.6359 79.1213 702.8 801.918 1685.2 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 396.4333 1172.5363 451.7150 65.4434 -2357.2944 -62.4426 0.0000 0.0000 1806.0471 1472.4381 593.8218 1492.1052 1490.5133 591.1514 SMD 11810 63.182 58.8234 79.0626 705.8 805.342 1692.4 SMD 11820 63.1681 59.0968 78.9602 711.196 811.498 1705.34 SMD 11830 63.1534 59.2961 78.873 719.547 821.027 1725.36 SMD 11840 63.1087 59.4538 78.8932 717.019 818.142 1719.3 SMD 11850 62.9684 59.5946 78.8487 730.816 833.885 1752.38 SMD 11860 62.9136 59.6665 78.7953 745.461 850.596 1787.5 SMD 11870 62.9364 59.7546 78.9134 729.482 832.363 1749.18 SMD 11880 62.9034 59.8322 78.8304 746.719 852.031 1790.51 SMD 11890 62.8362 59.8974 78.9488 737.698 841.738 1768.88 SMD 11900 62.8053 59.943 79.0231 734.245 837.798 1760.6 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 386.2055 1164.2425 496.2051 88.3172 -2389.8499 -40.1968 0.0000 0.0000 1777.9375 1482.8611 584.5795 1503.2295 1499.8434 595.7693 SMD 11910 62.7626 60.0026 79.164 720.871 822.537 1728.53 SMD 11920 62.7804 59.9911 79.3076 708.362 808.264 1698.54 SMD 11930 62.7895 59.8953 79.3118 722.374 824.253 1732.14 SMD 11940 62.865 59.751 79.458 715.151 816.011 1714.82 SMD 11950 62.9699 59.6705 79.6232 699.019 797.603 1676.14 SMD 11960 62.9859 59.7096 79.6836 695.174 793.216 1666.92 SMD 11970 63.0041 59.6501 79.9691 665.386 759.227 1595.49 SMD 11980 63.0329 59.6834 80.0292 661.22 754.474 1585.5 SMD 11990 62.9674 59.7328 80.0747 663.75 757.36 1591.57 SMDTITLE: TS CURRENT_POSITION FORCE SMD 12000 62.9978 59.8527 80.0898 660.037 753.124 1582.66 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: 154.496, 0.0106314/step Wall: 158.984, 0.0109272/step, 0.0242826 hours remaining, 9808 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 12000 389.1544 1252.6822 477.2617 55.3290 -2385.2574 -103.9153 0.0000 0.0000 1820.4396 1505.6942 598.5540 1524.6405 1526.5108 597.9653 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 SMD 12010 63.0146 59.8557 80.1294 661.651 754.966 1586.54 SMD 12020 62.9614 60.0202 80.2358 646.685 737.889 1550.65 SMD 12030 63.0832 60.1524 80.2812 632.212 721.374 1515.94 SMD 12040 63.1112 60.265 80.4772 602.935 687.968 1445.74 SMD 12050 63.1682 60.2594 80.564 595.879 679.917 1428.82 SMD 12060 63.1136 60.2654 80.5985 602.328 687.276 1444.29 SMD 12070 63.1316 60.175 80.6713 605.494 690.889 1451.88 SMD 12080 63.1039 60.154 80.7436 606.723 692.29 1454.83 SMD 12090 63.0698 60.1584 80.7855 610.975 697.143 1465.02 SMD 12100 63.0638 60.1496 80.9364 598.648 683.077 1435.46 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 433.5987 1200.1641 489.1798 84.0595 -2436.5998 -32.9060 0.0000 0.0000 1792.7528 1530.2490 589.4507 1550.2117 1548.5322 596.2639 SMD 12110 63.0851 60.1823 81.0878 581.763 663.81 1394.98 SMD 12120 62.9806 60.1282 81.1219 595.439 679.416 1427.77 SMD 12130 62.8912 60.2552 81.1353 598.707 683.144 1435.6 SMD 12140 62.7854 60.2853 81.1106 615.174 701.934 1475.09 SMD 12150 62.6151 60.4364 81.2127 608.826 694.69 1459.87 SMD 12160 62.559 60.5762 81.2999 598.515 682.926 1435.15 SMD 12170 62.5994 60.6994 81.4731 571.068 651.607 1369.33 SMD 12180 62.7357 60.8402 81.5114 556.157 634.593 1333.58 SMD 12190 62.8095 60.963 81.6017 538.729 614.708 1291.79 SMD 12200 62.946 61.0169 81.782 509.215 581.031 1221.02 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 379.1617 1251.4335 472.7889 80.6913 -2404.2980 -51.1413 0.0000 0.0000 1823.7984 1552.4346 599.6583 1571.9137 1572.1251 594.5093 SMD 12210 63.085 61.1739 81.9582 473.057 539.774 1134.32 SMD 12220 63.1347 61.2644 81.9623 471.783 538.32 1131.26 SMD 12230 63.1907 61.3681 81.9327 474.123 540.989 1136.87 SMD 12240 63.2999 61.4777 81.8015 487.533 556.291 1169.03 SMD 12250 63.3795 61.5155 81.7631 494.256 563.962 1185.15 SMD 12260 63.4553 61.6758 81.763 487.216 555.929 1168.27 SMD 12270 63.6014 61.7024 81.8512 472.348 538.965 1132.62 SMD 12280 63.6727 61.8522 81.9481 452.262 516.046 1084.45 SMD 12290 63.7086 61.8635 81.8874 466.663 532.478 1118.99 SMD 12300 63.7395 61.942 81.8493 473.489 540.266 1135.35 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 406.0910 1156.8953 488.3240 75.2943 -2332.9635 -89.3047 0.0000 0.0000 1860.4073 1564.7437 611.6952 1583.3976 1585.7868 600.9443 SMD 12310 63.6186 61.9702 81.8257 490.823 560.045 1176.92 SMD 12320 63.5632 61.9597 81.8263 503.376 574.368 1207.02 SMD 12330 63.4343 62.0305 81.9534 496.457 566.474 1190.43 SMD 12340 63.2941 62.0392 82.0864 493.623 563.24 1183.63 SMD 12350 63.2128 62.0923 82.1435 495.184 565.021 1187.37 SMD 12360 63.1012 62.1062 82.2128 499.489 569.933 1197.7 SMD 12370 63.0841 62.0969 82.2652 502.143 572.962 1204.06 SMD 12380 63.1353 62.0856 82.2684 507.939 579.575 1217.96 SMD 12390 63.0974 62.0905 82.3329 509.12 580.923 1220.79 SMD 12400 63.1745 62.1404 82.3679 504.525 575.68 1209.77 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 405.2660 1230.8193 483.5925 88.9093 -2305.2798 -73.4940 0.0000 0.0000 1746.1773 1575.9905 574.1368 1596.3132 1592.7057 590.7808 SMD 12410 63.1816 62.2047 82.5138 487.101 555.798 1167.99 SMD 12420 63.2155 62.2465 82.6441 471.87 538.419 1131.47 SMD 12430 63.3123 62.2618 82.7494 458.286 522.92 1098.9 SMD 12440 63.3494 62.2437 82.8565 450.343 513.856 1079.85 SMD 12450 63.3942 62.2543 82.8327 458.923 523.646 1100.43 SMD 12460 63.4659 62.2454 82.8747 457.693 522.243 1097.48 SMD 12470 63.5373 62.2147 83.0474 439.049 500.97 1052.77 SMD 12480 63.5518 62.2797 83.1406 428.765 489.235 1028.11 SMD 12490 63.5383 62.2429 83.2287 427.923 488.274 1026.09 SMD 12500 63.4923 62.3009 83.441 404.531 461.583 970.002 PRESSURE: 12500 0 0 0 0 0 0 0 0 0 GPRESSURE: 12500 0 0 0 0 0 0 0 0 0 PRESSAVG: 12500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12500 0 0 0 0 0 0 0 0 0 ENERGY: 12500 416.1410 1242.6120 477.7914 79.5750 -2366.3689 -45.9897 0.0000 0.0000 1792.3438 1596.1047 589.3162 1616.6999 1613.5263 601.9976 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 SMD 12510 63.4722 62.2005 83.5881 399.931 456.335 958.972 SMD 12520 63.3292 62.1679 83.7372 397.79 453.891 953.838 SMD 12530 63.3217 62.1031 83.8897 389.186 444.074 933.207 SMD 12540 63.2507 62.036 83.9214 402.081 458.788 964.127 SMD 12550 63.1631 61.9757 84.0203 405.784 463.013 973.006 SMD 12560 63.1953 61.8398 84.1547 402.304 459.043 964.663 SMD 12570 63.2254 61.8133 84.3529 382.163 436.061 916.367 SMD 12580 63.3265 61.6866 84.4377 381.075 434.819 913.758 SMD 12590 63.4618 61.7128 84.4818 373.293 425.94 895.098 SMD 12600 63.6319 61.6795 84.5357 366.078 417.707 877.797 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 410.4192 1174.0757 479.7100 80.1714 -2322.1084 -56.3467 0.0000 0.0000 1837.8854 1603.8066 604.2901 1622.9333 1624.1501 606.0143 SMD 12610 63.8115 61.6908 84.5716 357.813 408.277 857.981 SMD 12620 63.945 61.7033 84.5929 354.38 404.359 849.747 SMD 12630 64.0477 61.7161 84.6666 345.189 393.872 827.708 SMD 12640 64.1079 61.7019 84.6817 348.917 398.125 836.647 SMD 12650 64.1327 61.7669 84.6337 358.452 409.005 859.511 SMD 12660 64.2507 61.7636 84.7095 349.15 398.392 837.208 SMD 12670 64.3383 61.8515 84.7587 339.244 387.088 813.453 SMD 12680 64.4139 61.9018 84.8096 332.405 379.285 797.055 SMD 12690 64.49 61.7882 84.9842 318.921 363.9 764.723 SMD 12700 64.4817 61.666 85.059 325.58 371.497 780.69 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 396.4096 1169.0049 512.4638 74.1162 -2329.2760 -50.2341 0.0000 0.0000 1844.2984 1616.7829 606.3987 1636.6523 1634.9726 601.8776 SMD 12710 64.4983 61.4695 85.161 331.906 378.715 795.858 SMD 12720 64.4525 61.3065 85.2315 344.269 392.822 825.502 SMD 12730 64.5709 61.1822 85.2777 347.569 396.587 833.415 SMD 12740 64.617 61.1157 85.423 336.901 384.415 807.835 SMD 12750 64.7978 61.1978 85.3957 332.84 379.782 798.099 SMD 12760 64.8496 61.234 85.5313 316.145 360.732 758.066 SMD 12770 64.842 61.1632 85.5484 327.579 373.779 785.484 SMD 12780 64.8307 61.2434 85.5406 332.432 379.316 797.121 SMD 12790 64.8659 61.192 85.6757 322.845 368.376 774.131 SMD 12800 64.985 61.3079 85.6653 317.738 362.55 761.886 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 387.8560 1157.1078 503.0845 86.4187 -2336.6768 -37.9423 0.0000 0.0000 1860.9365 1620.7844 611.8692 1639.8046 1641.9641 601.8257 SMD 12810 65.0057 61.3022 85.7885 307.615 350.999 737.612 SMD 12820 65.1059 61.2603 85.7872 313.198 357.369 750.999 SMD 12830 65.217 61.3571 85.9627 282.972 322.88 678.521 SMD 12840 65.302 61.285 86.085 273.669 312.266 656.216 SMD 12850 65.3881 61.3237 86.1964 258.233 294.653 619.203 SMD 12860 65.4291 61.1084 86.2745 267.855 305.632 642.275 SMD 12870 65.5833 60.9095 86.2889 278.715 318.023 668.314 SMD 12880 65.6236 60.7115 86.3231 293.554 334.955 703.896 SMD 12890 65.788 60.4912 86.4736 285.574 325.849 684.762 SMD 12900 65.9407 60.3261 86.564 283.219 323.162 679.115 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 412.0608 1164.5714 479.7180 87.2939 -2367.2616 -33.5239 0.0000 0.0000 1887.6617 1630.5203 620.6564 1649.9863 1650.0178 609.9249 SMD 12910 65.9594 60.206 86.7179 276.635 315.65 663.329 SMD 12920 66.0653 60.0492 86.7618 283.265 323.215 679.226 SMD 12930 66.0628 60.0385 86.8073 286.131 326.485 686.097 SMD 12940 66.0028 59.9795 86.7828 305.94 349.087 733.595 SMD 12950 66.1063 59.9733 86.7537 312.901 357.03 750.287 SMD 12960 66.1559 59.9946 86.8774 299.089 341.27 717.168 SMD 12970 66.2922 59.9104 86.8753 305.539 348.63 732.635 SMD 12980 66.4181 59.8834 87.0401 284.495 324.618 682.175 SMD 12990 66.4982 59.8192 87.1178 281.394 321.08 674.739 SMDTITLE: TS CURRENT_POSITION FORCE SMD 13000 66.5561 59.7833 87.1277 287.505 328.053 689.393 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: 165.038, 0.0105424/step Wall: 170.167, 0.0111827/step, 0.0217442 hours remaining, 9808 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 13000 391.4141 1225.5574 472.3063 75.5260 -2308.2015 -60.5200 0.0000 0.0000 1842.3586 1638.4408 605.7609 1658.7287 1656.6175 608.0655 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 SMD 13010 66.5965 59.769 87.1954 284.824 324.994 682.963 SMD 13020 66.645 59.7633 87.1197 301.812 344.377 723.698 SMD 13030 66.6066 59.7374 87.2441 296.472 338.284 710.892 SMD 13040 66.6092 59.7162 87.2572 304.453 347.391 730.031 SMD 13050 66.6637 59.7169 87.4237 285.555 325.828 684.717 SMD 13060 66.8055 59.7134 87.4933 275.719 314.604 661.13 SMD 13070 66.8694 59.6723 87.6006 267.728 305.487 641.971 SMD 13080 66.9733 59.5479 87.645 272.159 310.542 652.594 SMD 13090 67.0225 59.3503 87.7458 276.771 315.805 663.654 SMD 13100 67.0568 59.1811 87.8273 283.13 323.061 678.902 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 404.6156 1211.7041 486.9331 85.9396 -2345.3349 -68.8475 0.0000 0.0000 1868.0106 1643.0206 614.1952 1662.7659 1662.6220 618.9668 SMD 13110 67.1314 59.038 87.9834 274.45 313.156 658.087 SMD 13120 67.2063 58.9035 88.1223 267.651 305.399 641.786 SMD 13130 67.2649 58.8573 88.2339 259.69 296.314 622.695 SMD 13140 67.2919 58.8011 88.3578 252.573 288.194 605.63 SMD 13150 67.4027 58.7822 88.3933 250.6 285.942 600.898 SMD 13160 67.3761 58.7851 88.518 242.52 276.723 581.524 SMD 13170 67.404 58.7546 88.5304 249.707 284.924 598.758 SMD 13180 67.3541 58.7826 88.6945 235.595 268.821 564.919 SMD 13190 67.3728 58.6756 88.7229 246.294 281.03 590.575 SMD 13200 67.3927 58.6931 88.8399 235.509 268.724 564.715 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 397.9078 1174.5165 511.0047 89.2390 -2389.9530 -17.7741 0.0000 0.0000 1884.3747 1649.3157 619.5756 1668.7247 1669.8639 613.2540 SMD 13210 67.4379 58.5785 88.9279 236.502 269.856 567.094 SMD 13220 67.4987 58.596 88.989 231.344 263.971 554.727 SMD 13230 67.4721 58.5606 89.0445 235.933 269.207 565.731 SMD 13240 67.504 58.4987 89.1506 231.468 264.113 555.024 SMD 13250 67.4592 58.4417 89.2492 232.389 265.163 557.232 SMD 13260 67.328 58.3383 89.341 242.72 276.952 582.005 SMD 13270 67.2424 58.3143 89.4196 246.728 281.524 591.614 SMD 13280 67.1409 58.3226 89.5203 246.278 281.011 590.535 SMD 13290 67.0445 58.3601 89.5615 252.113 287.669 604.527 SMD 13300 67.0472 58.3427 89.6421 250.04 285.304 599.556 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 392.5727 1159.2358 509.0549 77.2151 -2372.7922 -54.4557 0.0000 0.0000 1943.1413 1653.9720 638.8979 1673.3638 1674.5077 620.4511 SMD 13310 67.0073 58.378 89.7397 244.463 278.94 586.184 SMD 13320 66.9019 58.2892 89.7286 267.129 304.803 640.533 SMD 13330 66.8333 58.4014 89.8839 249.61 284.813 598.525 SMD 13340 66.6262 58.3728 89.9589 261.802 298.724 627.759 SMD 13350 66.5535 58.5176 90.1547 236.422 269.765 566.903 SMD 13360 66.398 58.5923 90.4017 213.461 243.566 511.845 SMD 13370 66.3601 58.6589 90.5474 198.62 226.632 476.26 SMD 13380 66.3716 58.7479 90.7087 176.995 201.957 424.406 SMD 13390 66.3228 58.7405 90.6868 192.201 219.308 460.868 SMD 13400 66.4387 58.8679 90.692 184.237 210.221 441.772 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 426.9115 1171.9340 502.2953 77.5794 -2302.6499 -64.5117 0.0000 0.0000 1852.5820 1664.1406 609.1223 1684.5946 1683.0448 618.1571 SMD 13410 66.3361 58.9372 90.749 185.968 212.196 445.923 SMD 13420 66.4023 59.0408 90.8658 166.476 189.955 399.184 SMD 13430 66.3091 59.2086 91.0058 148.846 169.838 356.91 SMD 13440 66.3315 59.3201 91.0699 139.083 158.698 333.499 SMD 13450 66.2974 59.3761 91.17 131.354 149.879 314.966 SMD 13460 66.3196 59.4714 91.1685 132.237 150.887 317.083 SMD 13470 66.2649 59.449 91.172 145.154 165.625 348.056 SMD 13480 66.2959 59.4727 91.2801 134.551 153.527 322.632 SMD 13490 66.1977 59.4047 91.3294 146.603 167.279 351.532 SMD 13500 66.2092 59.4148 91.4842 131.357 149.883 314.974 PRESSURE: 13500 0 0 0 0 0 0 0 0 0 GPRESSURE: 13500 0 0 0 0 0 0 0 0 0 PRESSAVG: 13500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13500 0 0 0 0 0 0 0 0 0 ENERGY: 13500 420.4302 1213.2720 485.5088 79.9420 -2330.9329 -56.4296 0.0000 0.0000 1856.4221 1668.2125 610.3849 1688.5953 1687.3168 621.5666 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 SMD 13510 66.161 59.4284 91.5432 133.359 152.167 319.775 SMD 13520 66.1399 59.453 91.6873 120.645 137.66 289.288 SMD 13530 66.1754 59.5037 91.6825 124.253 141.777 297.94 SMD 13540 66.0362 59.4834 91.7173 137.605 157.012 329.955 SMD 13550 66.1614 59.4259 91.7663 135.473 154.579 324.843 SMD 13560 65.9655 59.3147 91.8019 158.386 180.723 379.784 SMD 13570 66.0549 59.3418 91.7259 170.697 194.77 409.304 SMD 13580 65.9574 59.3348 91.837 169.552 193.464 406.559 SMD 13590 65.9005 59.3969 91.8758 171.649 195.857 411.587 SMD 13600 65.8801 59.5056 91.955 162.499 185.417 389.648 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 403.8889 1212.2561 485.7950 96.4057 -2374.4724 -41.8859 0.0000 0.0000 1887.8209 1669.8083 620.7087 1690.0521 1689.6794 622.9232 SMD 13610 65.7219 59.5342 92.1578 149.266 170.318 357.918 SMD 13620 65.7586 59.6373 92.2382 136.871 156.175 328.196 SMD 13630 65.6717 59.6359 92.2985 142.05 162.084 340.614 SMD 13640 65.6946 59.6231 92.3173 147.394 168.181 353.428 SMD 13650 65.6569 59.6452 92.3479 152.293 173.772 365.176 SMD 13660 65.615 59.5823 92.3569 166.429 189.901 399.071 SMD 13670 65.4952 59.653 92.3151 183.411 209.278 439.79 SMD 13680 65.4519 59.7103 92.274 196.609 224.337 471.438 SMD 13690 65.2979 59.811 92.3197 200.91 229.245 481.751 SMD 13700 65.2704 60.0198 92.2007 213.995 244.175 513.126 PRESSURE: 13700 0 0 0 0 0 0 0 0 0 GPRESSURE: 13700 0 0 0 0 0 0 0 0 0 PRESSAVG: 13700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13700 0 0 0 0 0 0 0 0 0 ENERGY: 13700 374.0459 1190.6249 463.7972 67.2385 -2332.0157 -49.1439 0.0000 0.0000 1950.7531 1665.3001 641.4006 1684.3311 1689.7928 625.7674 SMD 13710 65.0977 60.1778 92.3852 195.376 222.931 468.482 SMD 13720 65.1141 60.3355 92.3739 193.731 221.054 464.537 SMD 13730 64.9388 60.4412 92.5026 186.959 213.327 448.299 SMD 13740 64.9217 60.3922 92.6213 182.739 208.511 438.179 SMD 13750 64.8558 60.3326 92.5846 204.73 233.604 490.911 SMD 13760 64.7345 60.2551 92.6524 216.139 246.622 518.268 SMD 13770 64.6176 60.2221 92.5774 244.901 279.441 587.235 SMD 13780 64.5379 60.3844 92.6939 230.234 262.704 552.064 SMD 13790 64.4882 60.5299 92.6672 235.638 268.87 565.022 SMD 13800 64.4179 60.7573 92.6649 233.118 265.996 558.981 PRESSURE: 13800 0 0 0 0 0 0 0 0 0 GPRESSURE: 13800 0 0 0 0 0 0 0 0 0 PRESSAVG: 13800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13800 0 0 0 0 0 0 0 0 0 ENERGY: 13800 440.9004 1242.8306 479.3280 79.5981 -2398.0051 -41.8347 0.0000 0.0000 1872.4227 1675.2399 615.6458 1696.0260 1693.4548 623.1919 SMD 13810 64.2968 61.0092 92.591 242.339 276.517 581.091 SMD 13820 64.1071 61.11 92.5407 262.706 299.756 629.927 SMD 13830 63.8752 61.2417 92.5389 276.467 315.458 662.925 SMD 13840 63.6327 61.3987 92.4964 295.023 336.63 707.418 SMD 13850 63.5791 61.5451 92.4674 300.947 343.391 721.625 SMD 13860 63.3662 61.7031 92.5817 294.932 336.528 707.202 SMD 13870 63.2741 61.6834 92.622 304.579 347.535 730.333 SMD 13880 63.243 61.7397 93.0078 255.267 291.268 612.089 SMD 13890 63.1223 61.7243 93.1456 252.239 287.812 604.828 SMD 13900 63.1087 61.6437 93.4537 222.556 253.944 533.655 PRESSURE: 13900 0 0 0 0 0 0 0 0 0 GPRESSURE: 13900 0 0 0 0 0 0 0 0 0 PRESSAVG: 13900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13900 0 0 0 0 0 0 0 0 0 ENERGY: 13900 407.0579 1181.7705 479.4860 77.1261 -2329.1193 -46.3746 0.0000 0.0000 1909.1972 1679.1437 627.7372 1699.1033 1699.8233 623.3538 SMD 13910 63.2126 61.5727 93.639 202.904 231.521 486.533 SMD 13920 63.1025 61.5666 93.8545 187.331 213.751 449.191 SMD 13930 63.0978 61.5076 94.0695 169.118 192.97 405.519 SMD 13940 62.9465 61.5598 94.274 153.604 175.267 368.319 SMD 13950 62.7257 61.7232 94.3582 152.057 173.502 364.608 SMD 13960 62.5967 61.8315 94.6185 123.25 140.633 295.535 SMD 13970 62.365 61.9869 94.6993 123.4 140.803 295.894 SMD 13980 62.176 62.0294 94.8744 115.104 131.338 276.002 SMD 13990 62.0878 62.0502 94.9713 113.528 129.54 272.223 SMDTITLE: TS CURRENT_POSITION FORCE SMD 14000 61.8984 62.0274 95.1262 112.674 128.565 270.175 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: 175.598, 0.0105604/step Wall: 180.97, 0.0108036/step, 0.018006 hours remaining, 9808 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 14000 415.7356 1220.4128 506.4575 83.6702 -2381.7420 -48.3082 0.0000 0.0000 1890.4691 1686.6950 621.5794 1706.6262 1707.4906 629.2515 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 SMD 14010 61.8872 62.0416 95.3352 90.6602 103.446 217.389 SMD 14020 61.8117 62.1292 95.5402 68.061 77.6598 163.2 SMD 14030 61.675 62.1075 95.7162 60.9062 69.496 146.044 SMD 14040 61.6802 62.203 95.8797 38.8922 44.3773 93.2574 SMD 14050 61.6658 62.1625 96.1937 5.63511 6.42984 13.5121 SMD 14060 61.5355 62.2642 96.1812 16.8794 19.26 40.4742 SMD 14070 61.293 62.2578 96.2585 29.3426 33.4809 70.359 SMD 14080 61.0581 62.3839 96.2805 40.2199 45.8922 96.4409 SMD 14090 60.754 62.3999 96.3774 52.0341 59.3727 124.77 SMD 14100 60.597 62.4292 96.4568 56.56 64.5368 135.622 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 428.2144 1237.1004 512.0318 77.4193 -2361.0806 -78.6571 0.0000 0.0000 1873.8666 1688.8949 616.1206 1709.1273 1709.4705 615.7529 SMD 14110 60.3495 62.4789 96.5351 65.3069 74.5173 156.596 SMD 14120 60.1884 62.4797 96.6119 72.4329 82.6483 173.683 SMD 14130 59.9886 62.5478 96.7031 75.1714 85.773 180.249 SMD 14140 59.7359 62.5794 96.7551 89.2911 101.884 214.106 SMD 14150 59.6221 62.6552 96.9168 76.103 86.836 182.483 SMD 14160 59.4759 62.6839 96.98 82.3639 93.9799 197.496 SMD 14170 59.3617 62.6973 97.0968 79.9953 91.2772 191.816 SMD 14180 59.3509 62.7157 97.1525 79.8737 91.1385 191.525 SMD 14190 59.3037 62.828 97.094 92.0429 105.024 220.704 SMD 14200 59.3007 62.8101 97.1076 100.053 114.164 239.912 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 435.3886 1261.6917 478.3015 85.8088 -2368.6207 -41.6349 0.0000 0.0000 1839.9622 1690.8972 604.9729 1711.8283 1710.3764 612.9416 SMD 14210 59.2092 62.8378 97.0482 120.845 137.888 289.768 SMD 14220 59.0612 62.8712 97.1691 118.544 135.263 284.251 SMD 14230 58.9228 63.0256 97.2956 106.501 121.521 255.372 SMD 14240 58.8178 63.0284 97.343 114.364 130.493 274.226 SMD 14250 58.7534 63.1285 97.4024 111.31 127.009 266.905 SMD 14260 58.6625 63.3111 97.4822 101.235 115.512 242.746 SMD 14270 58.6679 63.3293 97.5781 94.3405 107.646 226.214 SMD 14280 58.666 63.4242 97.6206 90.323 103.061 216.58 SMD 14290 58.642 63.5129 97.8015 68.0335 77.6285 163.134 SMD 14300 58.4708 63.6426 97.9201 60.8226 69.4006 145.843 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 403.3697 1229.9122 504.9454 71.5783 -2361.4453 -93.5911 0.0000 0.0000 1935.5758 1690.3451 636.4104 1710.0071 1713.2899 614.9216 SMD 14310 58.3783 63.8093 98.0523 44.3418 50.5954 106.325 SMD 14320 58.2777 63.7607 98.0841 57.7322 65.8743 138.433 SMD 14330 58.1331 63.6748 98.0246 89.5789 102.212 214.796 SMD 14340 57.9664 63.6628 98.0871 99.9774 114.078 239.73 SMD 14350 58.0232 63.8313 98.1304 87.2488 99.5538 209.209 SMD 14360 58.0399 63.8923 98.0941 95.8495 109.367 229.832 SMD 14370 57.9197 63.9068 98.1183 107.174 122.289 256.986 SMD 14380 57.8912 63.9686 98.0562 122.214 139.45 293.049 SMD 14390 57.9299 64.026 98.0819 120.77 137.802 289.587 SMD 14400 57.7903 64.0506 98.1144 131.357 149.882 314.973 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 397.6806 1214.0918 504.5970 75.8432 -2332.1456 -49.9834 0.0000 0.0000 1882.5581 1692.6417 618.9783 1712.9602 1713.5970 612.9521 SMD 14410 57.5111 64.0869 98.1192 153.6 175.262 368.308 SMD 14420 57.46 64.1841 98.2145 144.756 165.172 347.103 SMD 14430 57.5099 64.3361 98.2277 137.917 157.368 330.704 SMD 14440 57.3859 64.3337 98.3677 133.866 152.745 320.989 SMD 14450 57.4493 64.4154 98.3317 138.192 157.682 331.363 SMD 14460 57.5437 64.3555 98.4614 126.402 144.228 303.091 SMD 14470 57.5657 64.4411 98.4886 123.807 141.268 296.869 SMD 14480 57.4957 64.5719 98.6489 104.375 119.095 250.274 SMD 14490 57.4437 64.6997 98.8231 82.0442 93.6152 196.729 SMD 14500 57.5615 64.847 98.9146 60.0833 68.557 144.07 PRESSURE: 14500 0 0 0 0 0 0 0 0 0 GPRESSURE: 14500 0 0 0 0 0 0 0 0 0 PRESSAVG: 14500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14500 0 0 0 0 0 0 0 0 0 ENERGY: 14500 408.7480 1209.6653 468.7115 70.3323 -2284.5317 -70.2642 0.0000 0.0000 1894.5141 1697.1752 622.9094 1717.2698 1717.6347 611.1702 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 SMD 14510 57.412 64.9421 99.0894 45.8166 52.2783 109.861 SMD 14520 57.2766 65.0329 99.0972 55.1866 62.9697 132.329 SMD 14530 57.2931 65.0488 99.1996 46.827 53.4311 112.284 SMD 14540 57.1871 65.0227 99.1473 71.1668 81.2036 170.647 SMD 14550 57.0134 65.1032 99.1405 85.6767 97.76 205.439 SMD 14560 56.8664 65.0944 99.1456 102.99 117.515 246.954 SMD 14570 56.7754 65.0866 99.1332 119.387 136.225 286.271 SMD 14580 56.7201 65.2018 99.2323 109.009 124.383 261.387 SMD 14590 56.619 65.342 99.4082 88.5426 101.03 212.311 SMD 14600 56.7409 65.2908 99.378 97.65 111.422 234.149 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 402.6060 1192.9730 462.7962 83.7482 -2347.6743 -27.1664 0.0000 0.0000 1928.6572 1695.9399 634.1355 1715.3341 1718.2610 612.0347 SMD 14610 56.7636 65.2705 99.6208 71.0846 81.1098 170.45 SMD 14620 56.6757 65.2958 99.5152 98.5182 112.412 236.231 SMD 14630 56.6483 65.342 99.68 81.6758 93.1948 195.846 SMD 14640 56.7082 65.4138 99.8619 55.3464 63.1521 132.712 SMD 14650 56.7098 65.5443 99.8809 52.0635 59.4061 124.84 SMD 14660 56.6692 65.5659 100.139 24.2005 27.6136 58.029 SMD 14670 56.7774 65.6624 100.086 27.3057 31.1567 65.4748 SMD 14680 56.9128 65.5541 100.125 29.5532 33.7212 70.864 SMD 14690 56.8262 65.5842 100.157 36.6369 41.804 87.8496 SMD 14700 56.7624 65.5332 100.051 67.8166 77.381 162.614 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 424.4200 1233.1013 503.7041 89.7683 -2302.9984 -52.0297 0.0000 0.0000 1805.5698 1701.5355 593.6648 1722.3403 1720.0252 612.8374 SMD 14710 56.8233 65.4911 100.147 61.8134 70.5312 148.219 SMD 14720 56.7957 65.7664 100.242 39.2881 44.8291 94.2068 SMD 14730 56.7141 65.8219 100.424 22.5653 25.7478 54.1082 SMD 14740 56.5045 65.8615 100.506 29.1736 33.2881 69.9538 SMD 14750 56.1917 65.9517 100.491 52.6758 60.1048 126.308 SMD 14760 55.9269 66.0062 100.552 64.5739 73.681 154.838 SMD 14770 55.789 66.1689 100.454 84.5278 96.449 202.684 SMD 14780 55.6646 66.1875 100.62 75.2199 85.8284 180.366 SMD 14790 55.6567 66.3074 100.746 57.8231 65.9781 138.651 SMD 14800 55.5945 66.4028 100.851 48.3275 55.1433 115.882 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 430.4197 1203.5973 530.2459 91.7595 -2330.2831 -60.5469 0.0000 0.0000 1836.0801 1701.2725 603.6965 1722.0844 1721.4165 606.3352 SMD 14810 55.5212 66.3785 100.935 50.7854 57.9479 121.776 SMD 14820 55.3933 66.6392 100.809 67.3429 76.8404 161.478 SMD 14830 55.1807 66.6325 100.824 87.0706 99.3504 208.782 SMD 14840 55.1036 66.8189 100.723 102.082 116.479 244.778 SMD 14850 55.0292 66.8869 100.785 101.486 115.799 243.349 SMD 14860 55.0234 66.8153 100.722 124.47 142.024 298.46 SMD 14870 55.0804 66.9032 100.558 147.308 168.083 353.22 SMD 14880 55.1232 66.892 100.531 157.988 180.269 378.829 SMD 14890 55.1501 67.0628 100.278 189.807 216.576 455.128 SMD 14900 55.1015 67.2199 100.34 181.467 207.06 435.13 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 426.3519 1237.1085 492.9042 94.3493 -2329.7123 -57.7401 0.0000 0.0000 1836.0394 1699.3009 603.6831 1719.9527 1720.2479 601.4634 SMD 14910 55.1205 67.282 100.29 191.897 218.961 460.139 SMD 14920 55.0891 67.356 100.234 205.399 234.367 492.514 SMD 14930 55.0735 67.4184 100.326 197.165 224.972 472.77 SMD 14940 55.0413 67.539 100.127 228.219 260.405 547.233 SMD 14950 54.9908 67.6624 100.067 240.041 273.894 575.58 SMD 14960 55.0289 67.7436 100.085 238.071 271.647 570.857 SMD 14970 55.0757 67.7235 100.113 241.206 275.224 578.374 SMD 14980 55.1038 67.6177 100.276 231.771 264.459 555.751 SMD 14990 55.075 67.7013 100.306 231.978 264.694 556.247 SMDTITLE: TS CURRENT_POSITION FORCE SMD 15000 54.9874 67.7279 100.385 232.544 265.34 557.603 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: 185.98, 0.0103814/step Wall: 193.028, 0.0120578/step, 0.0167469 hours remaining, 9808 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 15000 467.9843 1209.9307 476.0087 88.7606 -2297.4745 -40.3682 0.0000 0.0000 1797.6696 1702.5113 591.0673 1723.5384 1721.6023 601.3415 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 SMD 15010 54.9572 67.8129 100.39 236.397 269.736 566.842 SMD 15020 54.9043 67.9005 100.418 238.069 271.645 570.852 SMD 15030 54.8992 68.0241 100.627 208.148 237.504 499.106 SMD 15040 55.0323 68.0363 100.71 195.758 223.367 469.398 SMD 15050 55.1194 67.9338 100.9 178.567 203.751 428.175 SMD 15060 55.2193 67.9757 100.908 177.109 202.087 424.679 SMD 15070 55.3658 68.0297 100.938 168.827 192.637 404.82 SMD 15080 55.4735 68.0204 101.01 161.064 183.779 386.206 SMD 15090 55.5702 68.0879 101.08 149.038 170.058 357.371 SMD 15100 55.5834 68.0461 101.292 128.882 147.059 309.039 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 479.2526 1211.5839 521.3303 85.2741 -2360.5046 -29.0033 0.0000 0.0000 1802.2402 1710.1732 592.5701 1731.0300 1729.9369 598.5256 SMD 15110 55.6307 68.0074 101.406 120.864 137.91 289.813 SMD 15120 55.7509 68.0403 101.535 101.135 115.399 242.506 SMD 15130 55.8612 68.0441 101.559 99.2963 113.3 238.097 SMD 15140 55.9457 68.0285 101.587 99.8906 113.978 239.522 SMD 15150 56.012 68.0288 101.783 75.9469 86.6579 182.109 SMD 15160 55.981 67.9887 101.795 87.4604 99.7952 209.716 SMD 15170 55.9394 67.9052 101.957 80.865 92.2696 193.901 SMD 15180 55.9423 68.0077 102.039 70.2296 80.1343 168.4 SMD 15190 55.9764 68.0398 101.971 84.3849 96.2859 202.342 SMD 15200 56.0344 68.1644 102.09 63.6356 72.6103 152.588 PRESSURE: 15200 0 0 0 0 0 0 0 0 0 GPRESSURE: 15200 0 0 0 0 0 0 0 0 0 PRESSAVG: 15200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15200 0 0 0 0 0 0 0 0 0 ENERGY: 15200 471.6033 1227.1793 513.7540 72.4708 -2350.4701 -56.6255 0.0000 0.0000 1834.2374 1712.1492 603.0906 1732.7032 1734.0079 596.3492 SMD 15210 56.1762 68.172 102.095 62.3913 71.1906 149.605 SMD 15220 56.2432 68.0175 102.254 54.5109 62.1987 130.709 SMD 15230 56.3872 67.976 102.429 31.9855 36.4965 76.6963 SMD 15240 56.446 67.878 102.498 33.6851 38.4359 80.7717 SMD 15250 56.5091 67.8634 102.422 50.4562 57.5721 120.986 SMD 15260 56.6845 68.0107 102.459 32.9455 37.5919 78.9982 SMD 15270 56.6634 67.9294 102.47 46.7425 53.3348 112.081 SMD 15280 56.7469 67.902 102.535 42.7467 48.7753 102.5 SMD 15290 56.7455 67.7684 102.674 40.5118 46.2252 97.1408 SMD 15300 56.772 67.7858 102.63 52.6283 60.0506 126.194 PRESSURE: 15300 0 0 0 0 0 0 0 0 0 GPRESSURE: 15300 0 0 0 0 0 0 0 0 0 PRESSAVG: 15300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15300 0 0 0 0 0 0 0 0 0 ENERGY: 15300 410.6831 1174.4775 533.4125 87.5979 -2359.8511 -4.1067 0.0000 0.0000 1868.4955 1710.7087 614.3546 1729.7767 1735.7143 592.2656 SMD 15310 56.8953 67.9052 102.624 46.4202 52.967 111.308 SMD 15320 56.8915 67.8451 102.667 53.1101 60.6004 127.35 SMD 15330 56.9192 67.7871 102.544 81.7995 93.336 196.142 SMD 15340 56.8498 67.6879 102.703 78.4245 89.4849 188.05 SMD 15350 57.0785 67.8156 102.777 53.7002 61.2737 128.765 SMD 15360 57.1287 67.8745 102.892 38.5481 43.9846 92.4322 SMD 15370 57.1692 67.7145 102.883 56.921 64.9488 136.488 SMD 15380 57.2737 67.6807 102.8 73.6236 84.007 176.538 SMD 15390 57.258 67.6902 102.819 79.6257 90.8556 190.93 SMD 15400 57.2561 67.6007 102.63 121.966 139.167 292.455 PRESSURE: 15400 0 0 0 0 0 0 0 0 0 GPRESSURE: 15400 0 0 0 0 0 0 0 0 0 PRESSAVG: 15400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15400 0 0 0 0 0 0 0 0 0 ENERGY: 15400 473.0242 1240.5383 511.1803 89.0073 -2370.7664 -21.3413 0.0000 0.0000 1794.3532 1715.9956 589.9769 1736.8944 1735.8028 594.3702 SMD 15410 57.335 67.6862 102.687 111.503 127.229 267.368 SMD 15420 57.465 67.7073 102.538 132.411 151.085 317.501 SMD 15430 57.5023 67.7311 102.555 134.643 153.632 322.853 SMD 15440 57.4587 67.6838 102.596 143.185 163.379 343.335 SMD 15450 57.3718 67.6218 102.509 173.85 198.369 416.866 SMD 15460 57.4118 67.7926 102.49 170.993 195.108 410.014 SMD 15470 57.4337 67.8292 102.428 184.683 210.729 442.841 SMD 15480 57.4345 67.8248 102.429 193.314 220.577 463.536 SMD 15490 57.5388 67.9521 102.573 165.961 189.367 397.948 SMD 15500 57.6288 67.8778 102.593 171.397 195.57 410.984 PRESSURE: 15500 0 0 0 0 0 0 0 0 0 GPRESSURE: 15500 0 0 0 0 0 0 0 0 0 PRESSAVG: 15500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15500 0 0 0 0 0 0 0 0 0 ENERGY: 15500 417.6700 1255.1835 549.4031 103.2231 -2354.2692 -15.5273 0.0000 0.0000 1760.2298 1715.9131 578.7572 1736.4018 1736.0359 596.3293 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 SMD 15510 57.6888 67.8086 102.782 153.668 175.34 368.472 SMD 15520 57.6891 67.8097 102.748 167.127 190.697 400.744 SMD 15530 57.7529 67.84 102.6 191.198 218.164 458.464 SMD 15540 57.843 67.7978 102.757 174.407 199.004 418.2 SMD 15550 57.9528 67.7451 102.679 191.38 218.371 458.9 SMD 15560 57.9796 67.78 102.945 157.342 179.533 377.282 SMD 15570 57.9992 67.7023 103.012 160.401 183.023 384.616 SMD 15580 58.0844 67.7913 103.097 145.342 165.84 348.507 SMD 15590 58.1284 67.9376 103.143 134.548 153.524 322.626 SMD 15600 58.2107 67.9784 103.022 152.874 174.434 366.567 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 457.8521 1236.5174 514.8995 78.4972 -2304.3720 -37.4439 0.0000 0.0000 1775.4840 1721.4342 583.7727 1742.6143 1741.1115 596.5252 SMD 15610 58.1898 68.058 103.195 132.074 150.701 316.694 SMD 15620 58.3013 68.0272 103.235 130.321 148.701 312.49 SMD 15630 58.2983 68.0033 103.487 104.161 118.851 249.761 SMD 15640 58.3168 67.9994 103.527 106.123 121.09 254.467 SMD 15650 58.4146 68.1241 103.535 99.0434 113.012 237.491 SMD 15660 58.4406 68.1109 103.573 101.378 115.676 243.09 SMD 15670 58.4548 68.1223 103.595 105.23 120.071 252.325 SMD 15680 58.5331 68.0908 103.792 82.6191 94.2711 198.108 SMD 15690 58.696 67.9589 103.958 66.4134 75.7799 159.249 SMD 15700 58.8514 67.9462 104.06 51.7205 59.0147 124.018 PRESSURE: 15700 0 0 0 0 0 0 0 0 0 GPRESSURE: 15700 0 0 0 0 0 0 0 0 0 PRESSAVG: 15700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15700 0 0 0 0 0 0 0 0 0 ENERGY: 15700 471.6134 1262.2818 518.4668 78.2401 -2322.1111 -35.5136 0.0000 0.0000 1754.3776 1727.3550 576.8331 1749.2793 1745.4246 599.0877 SMD 15710 58.8374 67.9621 104.062 59.7743 68.2045 143.33 SMD 15720 58.8767 68.0493 104.046 62.183 70.9529 149.105 SMD 15730 58.9254 67.9975 104.029 73.9688 84.4009 177.366 SMD 15740 58.948 68.012 104.08 72.7265 82.9834 174.387 SMD 15750 58.885 67.9944 104.079 86.4281 98.6173 207.241 SMD 15760 59.0284 68.0218 104.193 68.0259 77.6198 163.116 SMD 15770 59.2121 68.0214 104.101 78.8554 89.9766 189.083 SMD 15780 59.0647 67.9959 104.118 95.5456 109.021 229.103 SMD 15790 59.0013 67.8784 103.969 137.643 157.056 330.047 SMD 15800 59.118 67.795 103.993 141.423 161.368 339.109 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 421.0162 1275.1046 515.6647 87.4055 -2328.2185 -35.7917 0.0000 0.0000 1790.6797 1725.8603 588.7690 1747.3185 1745.1891 603.2629 SMD 15810 59.1161 67.7035 103.927 165.924 189.325 397.861 SMD 15820 59.1683 67.6973 103.945 169.183 193.044 405.675 SMD 15830 59.3762 67.6416 103.979 164.097 187.24 393.478 SMD 15840 59.4455 67.5762 103.883 186.89 213.247 448.132 SMD 15850 59.5014 67.4657 103.884 199.632 227.787 478.687 SMD 15860 59.4913 67.3827 103.845 220.159 251.208 527.906 SMD 15870 59.5303 67.427 103.828 225.715 257.548 541.228 SMD 15880 59.6256 67.506 103.816 224.931 256.653 539.349 SMD 15890 59.5354 67.5927 103.869 225.278 257.049 540.181 SMD 15900 59.4619 67.6347 103.858 236.941 270.357 568.147 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 438.8536 1234.3986 525.0802 91.5769 -2334.8955 -49.7969 0.0000 0.0000 1819.4410 1724.6579 598.2257 1745.9658 1744.3689 602.2809 SMD 15910 59.4859 67.6648 103.965 226.468 258.408 543.035 SMD 15920 59.3614 67.8777 103.974 226.641 258.604 543.449 SMD 15930 59.2387 68.0011 104.107 214.776 245.066 514.999 SMD 15940 59.3176 68.0703 104.053 221.723 252.994 531.658 SMD 15950 59.2648 68.1569 104.169 210.611 240.314 505.013 SMD 15960 59.1649 68.2319 104.175 219.261 250.184 525.753 SMD 15970 59.2652 68.2821 104.215 212.517 242.489 509.582 SMD 15980 59.3907 68.2877 104.311 199.132 227.216 477.487 SMD 15990 59.4705 68.442 104.279 196.876 224.642 472.077 SMDTITLE: TS CURRENT_POSITION FORCE SMD 16000 59.4445 68.5184 104.335 193.676 220.991 464.405 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: 196.149, 0.0101695/step Wall: 204.219, 0.0111912/step, 0.0124346 hours remaining, 9808 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 16000 454.4377 1218.0040 546.8901 99.1328 -2419.1860 4.2396 0.0000 0.0000 1826.8293 1730.3475 600.6549 1752.0300 1751.5488 599.1399 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 SMD 16010 59.4714 68.3751 104.328 211.537 241.37 507.231 SMD 16020 59.4385 68.3533 104.265 232.682 265.497 557.934 SMD 16030 59.4183 68.526 104.292 226.688 258.658 543.562 SMD 16040 59.4583 68.5548 104.283 232.227 264.978 556.844 SMD 16050 59.4996 68.5697 104.27 239.155 272.884 573.456 SMD 16060 59.4438 68.7811 104.324 228.705 260.96 548.399 SMD 16070 59.3786 68.9316 104.223 245.382 279.988 588.387 SMD 16080 59.214 68.8927 104.223 266.578 304.174 639.211 SMD 16090 59.2274 69.1271 104.144 269.626 307.653 646.522 SMD 16100 59.1216 69.2861 104.179 268.64 306.527 644.157 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 417.8863 1201.5945 519.3999 79.8089 -2369.8833 -23.3523 0.0000 0.0000 1903.9889 1729.4428 626.0247 1750.4166 1751.9510 607.2250 SMD 16110 59.0296 69.29 104.135 288.852 329.59 692.622 SMD 16120 59.0531 69.405 104.192 279.771 319.228 670.847 SMD 16130 59.0708 69.5043 104.204 278.661 317.961 668.185 SMD 16140 59.0387 69.5426 104.113 299.702 341.969 718.637 SMD 16150 59.0721 69.623 104.109 301.415 343.924 722.745 SMD 16160 59.0454 69.6256 104.103 312.161 356.186 748.513 SMD 16170 59.1157 69.6747 104.111 311.991 355.993 748.107 SMD 16180 59.2032 69.6138 104.237 301.285 343.776 722.435 SMD 16190 59.2533 69.6764 104.218 305.197 348.24 731.814 SMD 16200 59.4024 69.7728 104.262 291.826 332.983 699.753 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 417.0509 1275.4944 514.4362 78.5717 -2381.8305 -46.2814 0.0000 0.0000 1876.9166 1734.3579 617.1234 1755.1767 1756.4513 608.7831 SMD 16210 59.4498 69.7675 104.295 293.04 334.368 702.664 SMD 16220 59.4655 69.7981 104.302 297.625 339.6 713.659 SMD 16230 59.5694 69.7094 104.445 285.298 325.534 684.1 SMD 16240 59.5095 69.6786 104.364 311.282 355.183 746.405 SMD 16250 59.4651 69.6234 104.509 305.417 348.491 732.342 SMD 16260 59.4493 69.7341 104.516 306.259 349.452 734.362 SMD 16270 59.4113 69.8822 104.715 278.059 317.275 666.743 SMD 16280 59.2329 70.0207 104.966 251.511 286.982 603.083 SMD 16290 59.0733 70.1219 105.079 246.382 281.13 590.785 SMD 16300 58.9209 70.2443 105.336 218.491 249.305 523.907 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 429.1314 1313.8091 490.6245 75.1507 -2324.8854 -56.5702 0.0000 0.0000 1820.0367 1747.2968 598.4215 1769.2212 1766.2348 609.8409 SMD 16310 58.7824 70.257 105.344 233.413 266.332 559.688 SMD 16320 58.7141 70.2651 105.425 233.805 266.779 560.627 SMD 16330 58.6429 70.2989 105.537 228.197 260.38 547.18 SMD 16340 58.4861 70.2041 105.468 262.682 299.729 629.87 SMD 16350 58.3504 70.3051 105.632 248.757 283.84 596.48 SMD 16360 58.2056 70.3213 105.643 263.403 300.551 631.598 SMD 16370 58.162 70.3412 105.541 287.918 328.524 690.383 SMD 16380 58.1794 70.3523 105.653 278.532 317.814 667.876 SMD 16390 58.2908 70.2398 105.693 282.262 322.07 676.82 SMD 16400 58.3672 70.1435 105.782 280.022 319.514 671.449 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 437.2790 1249.0282 504.0479 84.9303 -2363.7305 -26.1631 0.0000 0.0000 1861.5853 1746.9772 612.0826 1768.4211 1768.5046 607.5306 SMD 16410 58.5861 70.059 105.916 261.823 298.749 627.812 SMD 16420 58.7113 70.0843 105.883 265.807 303.295 637.364 SMD 16430 58.8487 70.0648 105.97 254.811 290.748 610.997 SMD 16440 59.0053 70.0281 105.94 260.758 297.534 625.258 SMD 16450 58.9378 69.9917 105.96 273.064 311.575 654.766 SMD 16460 58.9578 70.0204 105.973 276.581 315.588 663.199 SMD 16470 58.9663 69.943 105.912 298.763 340.898 716.386 SMD 16480 58.9665 69.9998 105.898 305.509 348.596 732.564 SMD 16490 59.0476 70.0058 105.875 312.053 356.063 748.255 SMD 16500 59.0935 70.0698 105.878 313.037 357.186 750.615 PRESSURE: 16500 0 0 0 0 0 0 0 0 0 GPRESSURE: 16500 0 0 0 0 0 0 0 0 0 PRESSAVG: 16500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16500 0 0 0 0 0 0 0 0 0 ENERGY: 16500 417.8707 1284.5212 511.9000 78.7888 -2321.3779 -89.5761 0.0000 0.0000 1867.3805 1749.5072 613.9880 1770.3535 1772.2482 604.7893 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 SMD 16510 59.0689 70.0447 105.958 313.211 357.384 751.031 SMD 16520 59.0927 70.0824 105.987 313.585 357.811 751.928 SMD 16530 59.0674 70.1595 106.221 284.399 324.509 681.945 SMD 16540 58.8637 70.2041 106.274 294.595 336.143 706.393 SMD 16550 58.791 70.2588 106.359 291.378 332.472 698.68 SMD 16560 58.7597 70.2943 106.504 278.488 317.764 667.77 SMD 16570 58.6933 70.2456 106.434 304.563 347.517 730.295 SMD 16580 58.691 70.146 106.551 303.098 345.844 726.781 SMD 16590 58.6672 70.313 106.585 296.64 338.476 711.297 SMD 16600 58.5667 70.2772 106.631 307.143 350.46 736.48 PRESSURE: 16600 0 0 0 0 0 0 0 0 0 GPRESSURE: 16600 0 0 0 0 0 0 0 0 0 PRESSAVG: 16600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16600 0 0 0 0 0 0 0 0 0 ENERGY: 16600 448.1859 1290.7124 484.5941 85.6778 -2343.9251 -5.1697 0.0000 0.0000 1794.6876 1754.7630 590.0868 1775.6022 1778.1503 601.6769 SMD 16610 58.434 70.34 106.542 332.276 379.138 796.745 SMD 16620 58.3664 70.3384 106.449 358.542 409.108 859.728 SMD 16630 58.3555 70.2779 106.465 369.643 421.775 886.346 SMD 16640 58.2782 70.4033 106.349 391.066 446.22 937.716 SMD 16650 58.2987 70.3546 106.244 416.922 475.722 999.714 SMD 16660 58.4288 70.5111 106.213 411.375 469.392 986.413 SMD 16670 58.4947 70.6418 106.268 398.893 455.15 956.483 SMD 16680 58.6836 70.666 106.326 386.047 440.492 925.68 SMD 16690 58.866 70.8643 106.198 388.507 443.299 931.578 SMD 16700 58.9842 70.8853 106.033 412.395 470.557 988.86 PRESSURE: 16700 0 0 0 0 0 0 0 0 0 GPRESSURE: 16700 0 0 0 0 0 0 0 0 0 PRESSAVG: 16700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16700 0 0 0 0 0 0 0 0 0 ENERGY: 16700 396.2951 1254.0172 487.7079 75.3083 -2364.8772 7.7195 0.0000 0.0000 1899.9912 1756.1621 624.7103 1778.0479 1776.4490 603.7534 SMD 16710 59.0911 70.9638 106.04 408.005 465.548 978.333 SMD 16720 59.0348 71.0636 106.028 414.913 473.43 994.897 SMD 16730 59.0872 71.117 106.072 410.156 468.002 983.491 SMD 16740 59.009 71.2646 106.317 377.836 431.124 905.992 SMD 16750 59.0262 71.2369 106.431 370.812 423.108 889.149 SMD 16760 59.1318 71.3976 106.596 337.955 385.617 810.362 SMD 16770 59.0699 71.4643 106.58 347.978 397.054 834.397 SMD 16780 59.0407 71.4862 106.53 364.022 415.361 872.869 SMD 16790 59.0103 71.6931 106.614 348.1 397.194 834.689 SMD 16800 58.9923 71.6952 106.503 373.643 426.339 895.938 PRESSURE: 16800 0 0 0 0 0 0 0 0 0 GPRESSURE: 16800 0 0 0 0 0 0 0 0 0 PRESSAVG: 16800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16800 0 0 0 0 0 0 0 0 0 ENERGY: 16800 408.6324 1253.1347 465.2696 92.0531 -2268.6954 -47.6769 0.0000 0.0000 1862.6923 1765.4098 612.4465 1787.1158 1786.2150 604.5372 SMD 16810 58.8082 71.8033 106.493 387.393 442.029 928.909 SMD 16820 58.856 71.8594 106.39 404.116 461.11 969.008 SMD 16830 58.8546 72.0479 106.428 394.282 449.888 945.426 SMD 16840 58.8398 72.1511 106.424 397.183 453.199 952.384 SMD 16850 58.7491 72.2939 106.48 393.198 448.652 942.828 SMD 16860 58.5785 72.4701 106.593 383.58 437.677 919.764 SMD 16870 58.4855 72.4722 106.559 402.574 459.35 965.309 SMD 16880 58.3523 72.5104 106.72 393.235 448.694 942.916 SMD 16890 58.3663 72.5655 106.764 390.79 445.905 937.054 SMD 16900 58.2877 72.4876 106.88 392.64 448.015 941.489 PRESSURE: 16900 0 0 0 0 0 0 0 0 0 GPRESSURE: 16900 0 0 0 0 0 0 0 0 0 PRESSAVG: 16900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16900 0 0 0 0 0 0 0 0 0 ENERGY: 16900 455.5070 1293.2052 442.0670 81.1308 -2334.2241 -7.3295 0.0000 0.0000 1841.5270 1771.8834 605.4875 1794.0944 1792.6132 611.1460 SMD 16910 58.2098 72.5058 106.922 398.678 454.905 955.968 SMD 16920 58.1751 72.5943 107.026 388.123 442.862 930.659 SMD 16930 58.0576 72.6474 106.989 405.517 462.708 972.366 SMD 16940 57.9677 72.5953 106.997 421.867 481.364 1011.57 SMD 16950 58.0149 72.6026 106.917 438.721 500.595 1051.98 SMD 16960 58.0721 72.525 106.96 443.01 505.489 1062.27 SMD 16970 58.2612 72.4715 106.847 460.196 525.099 1103.48 SMD 16980 58.3561 72.4285 106.874 462.094 527.265 1108.03 SMD 16990 58.3794 72.379 106.841 477.452 544.789 1144.86 SMDTITLE: TS CURRENT_POSITION FORCE SMD 17000 58.4111 72.2714 106.756 503.82 574.875 1208.08 PRESSURE: 17000 0 0 0 0 0 0 0 0 0 GPRESSURE: 17000 0 0 0 0 0 0 0 0 0 PRESSAVG: 17000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17000 0 0 0 0 0 0 0 0 0 TIMING: 17000 CPU: 205.94, 0.00979051/step Wall: 215.084, 0.0108649/step, 0.00905404 hours remaining, 9808 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 17000 408.5478 1271.0455 466.1455 69.4841 -2345.8606 -17.1681 0.0000 0.0000 1913.9122 1766.1063 629.2874 1787.0950 1790.2967 615.0814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES SMD 17010 58.4729 72.21 106.731 516.508 589.353 1238.51 SMD 17020 58.5962 72.1665 106.657 531.379 606.321 1274.16 SMD 17030 58.6565 72.1953 106.773 517.505 590.491 1240.9 SMD 17040 58.68 72.1815 106.709 534.787 610.209 1282.33 SMD 17050 58.8007 72.1243 106.783 529.287 603.934 1269.15 SMD 17060 58.8236 72.3093 106.838 515.815 588.562 1236.84 SMD 17070 58.8142 72.2412 106.841 529.172 603.803 1268.87 SMD 17080 58.8061 72.1236 106.805 551.634 629.432 1322.73 SMD 17090 58.8042 72.117 106.878 550.111 627.695 1319.08 SMD 17100 58.882 72.099 106.982 540.215 616.403 1295.35 PRESSURE: 17100 0 0 0 0 0 0 0 0 0 GPRESSURE: 17100 0 0 0 0 0 0 0 0 0 PRESSAVG: 17100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17100 0 0 0 0 0 0 0 0 0 ENERGY: 17100 423.8798 1291.9478 478.8295 78.1283 -2357.9267 0.6313 0.0000 0.0000 1858.5347 1774.0248 611.0795 1796.1668 1795.3497 611.7058 SMD 17110 58.9537 72.0821 107.04 537.235 613.003 1288.21 SMD 17120 58.9598 72.0836 107.136 531.356 606.294 1274.11 SMD 17130 58.9605 72.1309 107.204 526.844 601.147 1263.29 SMD 17140 59.0201 72.1625 107.271 519.857 593.174 1246.54 SMD 17150 59.0231 72.1296 107.204 540.288 616.487 1295.53 SMD 17160 59.0849 72.1601 107.341 523.085 596.857 1254.28 SMD 17170 59.198 72.3139 107.309 518.882 592.061 1244.2 SMD 17180 59.333 72.2448 107.241 533.95 609.255 1280.33 SMD 17190 59.4649 72.3878 107.289 517.757 590.777 1241.5 SMD 17200 59.5505 72.5428 107.312 507.113 578.633 1215.98 PRESSURE: 17200 0 0 0 0 0 0 0 0 0 GPRESSURE: 17200 0 0 0 0 0 0 0 0 0 PRESSAVG: 17200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17200 0 0 0 0 0 0 0 0 0 ENERGY: 17200 436.5223 1248.7187 504.8384 79.0292 -2333.4274 -30.0062 0.0000 0.0000 1881.5035 1787.1785 618.6316 1808.1369 1811.6117 612.7113 SMD 17210 59.6165 72.5198 107.344 508.736 580.485 1219.87 SMD 17220 59.6321 72.6559 107.385 500.99 571.647 1201.3 SMD 17230 59.6148 72.6292 107.473 499.621 570.083 1198.01 SMD 17240 59.5633 72.5961 107.523 506.348 577.759 1214.14 SMD 17250 59.5231 72.6128 107.449 527.042 601.373 1263.77 SMD 17260 59.5234 72.5882 107.393 545.297 622.201 1307.54 SMD 17270 59.5706 72.7073 107.421 538.761 614.744 1291.86 SMD 17280 59.5122 72.8523 107.385 546.034 623.043 1309.3 SMD 17290 59.5519 72.9138 107.455 537.865 613.722 1289.72 SMD 17300 59.5817 73.113 107.481 527.137 601.481 1263.99 PRESSURE: 17300 0 0 0 0 0 0 0 0 0 GPRESSURE: 17300 0 0 0 0 0 0 0 0 0 PRESSAVG: 17300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17300 0 0 0 0 0 0 0 0 0 ENERGY: 17300 393.1708 1286.7379 511.2359 76.8170 -2349.8124 -60.4056 0.0000 0.0000 1937.1165 1794.8600 636.9169 1815.9065 1818.8166 610.5497 SMD 17310 59.5506 73.0656 107.457 544.378 621.153 1305.33 SMD 17320 59.4761 73.0415 107.352 574.306 655.302 1377.1 SMD 17330 59.4025 73.1295 107.407 573.333 654.192 1374.76 SMD 17340 59.352 73.1838 107.478 570.828 651.334 1368.76 SMD 17350 59.2629 73.2251 107.562 569.769 650.125 1366.22 SMD 17360 59.3137 73.2912 107.669 555.289 633.603 1331.5 SMD 17370 59.3778 73.3575 107.637 560.005 638.984 1342.8 SMD 17380 59.4175 73.2671 107.663 568.631 648.827 1363.49 SMD 17390 59.494 73.2604 107.607 581.182 663.147 1393.58 SMD 17400 59.5245 73.355 107.664 573.163 653.997 1374.35 PRESSURE: 17400 0 0 0 0 0 0 0 0 0 GPRESSURE: 17400 0 0 0 0 0 0 0 0 0 PRESSAVG: 17400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17400 0 0 0 0 0 0 0 0 0 ENERGY: 17400 422.3474 1252.5434 503.2327 93.2374 -2335.1916 -22.7040 0.0000 0.0000 1888.9718 1802.4370 621.0871 1823.8123 1825.1624 618.7215 SMD 17410 59.5849 73.4323 107.667 572.256 652.963 1372.18 SMD 17420 59.6551 73.4143 107.684 575.404 656.555 1379.73 SMD 17430 59.7803 73.5453 107.668 569.73 650.081 1366.12 SMD 17440 59.9053 73.6008 107.681 565.006 644.69 1354.8 SMD 17450 59.9245 73.5582 107.724 569.15 649.419 1364.73 SMD 17460 60.0274 73.729 107.773 552.657 630.6 1325.18 SMD 17470 60.0935 73.6877 107.837 550.838 628.524 1320.82 SMD 17480 60.1323 73.6251 107.888 554.001 632.133 1328.41 SMD 17490 60.1879 73.6182 107.948 550.884 628.577 1320.93 SMD 17500 60.2601 73.55 108.06 543.665 620.34 1303.62 PRESSURE: 17500 0 0 0 0 0 0 0 0 0 GPRESSURE: 17500 0 0 0 0 0 0 0 0 0 PRESSAVG: 17500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17500 0 0 0 0 0 0 0 0 0 ENERGY: 17500 462.9489 1299.6764 461.7200 76.1075 -2336.2613 -23.3558 0.0000 0.0000 1878.5904 1819.4261 617.6738 1841.6303 1840.2881 620.3025 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 SMD 17510 60.3017 73.5118 108.166 536.97 612.7 1287.57 SMD 17520 60.3728 73.4515 108.234 535.514 611.039 1284.08 SMD 17530 60.4186 73.4589 108.324 527.854 602.299 1265.71 SMD 17540 60.3999 73.3571 108.288 549.757 627.291 1318.23 SMD 17550 60.4268 73.2711 108.423 542.972 619.549 1301.96 SMD 17560 60.5633 73.325 108.547 521.718 595.297 1251 SMD 17570 60.7305 73.1968 108.68 509.759 581.652 1222.32 SMD 17580 60.8985 73.1435 108.807 493.458 563.052 1183.23 SMD 17590 60.9896 72.9849 108.894 494.87 564.663 1186.62 SMD 17600 61.0254 72.8532 108.969 499.483 569.927 1197.68 PRESSURE: 17600 0 0 0 0 0 0 0 0 0 GPRESSURE: 17600 0 0 0 0 0 0 0 0 0 PRESSAVG: 17600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17600 0 0 0 0 0 0 0 0 0 ENERGY: 17600 415.2640 1249.2650 515.4128 87.2310 -2354.4829 -44.0421 0.0000 0.0000 1964.1386 1832.7865 645.8017 1854.2452 1856.5157 625.0564 SMD 17610 61.1588 72.7223 108.967 509.256 581.078 1221.12 SMD 17620 61.1799 72.6252 109.113 502.061 572.868 1203.86 SMD 17630 61.3057 72.6763 109.171 491.156 560.426 1177.72 SMD 17640 61.2799 72.5605 109.288 492.321 561.754 1180.51 SMD 17650 61.33 72.5486 109.339 491.346 560.642 1178.17 SMD 17660 61.4116 72.5234 109.463 478.752 546.271 1147.97 SMD 17670 61.3993 72.4957 109.567 474.851 541.821 1138.62 SMD 17680 61.4861 72.5017 109.595 473.718 540.527 1135.9 SMD 17690 61.4772 72.4359 109.679 475.27 542.299 1139.62 SMD 17700 61.4541 72.5178 109.721 473.428 540.197 1135.21 PRESSURE: 17700 0 0 0 0 0 0 0 0 0 GPRESSURE: 17700 0 0 0 0 0 0 0 0 0 PRESSAVG: 17700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17700 0 0 0 0 0 0 0 0 0 ENERGY: 17700 475.7833 1275.1771 499.8728 95.4830 -2360.4328 -58.5587 0.0000 0.0000 1920.8551 1848.1798 631.5702 1870.3279 1868.9722 630.6416 SMD 17710 61.4951 72.4908 109.764 475.223 542.245 1139.51 SMD 17720 61.476 72.5041 109.848 471.854 538.401 1131.43 SMD 17730 61.5926 72.4808 109.893 468.451 534.518 1123.27 SMD 17740 61.67 72.3136 109.961 474.007 540.858 1136.59 SMD 17750 61.8237 72.2802 110.073 459.427 524.221 1101.63 SMD 17760 61.9644 72.1752 110.108 461.611 526.713 1106.87 SMD 17770 61.9801 72.1215 110.131 469.543 535.764 1125.89 SMD 17780 62.1207 72.1193 110.121 471.259 537.722 1130.01 SMD 17790 62.1341 72.0777 110.114 482.921 551.029 1157.97 SMD 17800 62.2189 72.0757 110.109 487.299 556.024 1168.47 PRESSURE: 17800 0 0 0 0 0 0 0 0 0 GPRESSURE: 17800 0 0 0 0 0 0 0 0 0 PRESSAVG: 17800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17800 0 0 0 0 0 0 0 0 0 ENERGY: 17800 475.5273 1321.6288 528.0765 95.6639 -2391.4708 -52.4201 0.0000 0.0000 1878.8047 1855.8104 617.7442 1877.6980 1877.2136 633.8688 SMD 17810 62.2832 72.0962 110.228 473.237 539.979 1134.75 SMD 17820 62.4069 72.0976 110.344 457.469 521.988 1096.94 SMD 17830 62.4516 72.1671 110.39 451.914 515.649 1083.62 SMD 17840 62.4101 72.2994 110.378 455.509 519.75 1092.24 SMD 17850 62.4848 72.4156 110.364 453.652 517.632 1087.79 SMD 17860 62.3821 72.6038 110.34 458.939 523.664 1100.46 SMD 17870 62.3744 72.7411 110.33 460.017 524.894 1103.05 SMD 17880 62.3876 72.8888 110.301 461.737 526.858 1107.17 SMD 17890 62.3002 72.8331 110.29 481.027 548.868 1153.43 SMD 17900 62.3268 72.8309 110.15 508.46 580.169 1219.21 PRESSURE: 17900 0 0 0 0 0 0 0 0 0 GPRESSURE: 17900 0 0 0 0 0 0 0 0 0 PRESSAVG: 17900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17900 0 0 0 0 0 0 0 0 0 ENERGY: 17900 473.8838 1294.0325 481.3108 76.8877 -2331.4708 -46.2959 0.0000 0.0000 1915.3822 1863.7303 629.7708 1886.5172 1884.0652 627.5277 SMD 17910 62.3255 72.8403 110.118 521.102 594.595 1249.52 SMD 17920 62.4032 72.9703 110.114 516.518 589.364 1238.53 SMD 17930 62.4397 73.1191 109.987 530.986 605.872 1273.22 SMD 17940 62.4219 73.1271 110.07 528.112 602.593 1266.33 SMD 17950 62.4874 73.1513 109.922 552.567 630.498 1324.97 SMD 17960 62.4279 73.1155 109.978 558.984 637.819 1340.36 SMD 17970 62.4251 73.1372 109.983 565.526 645.283 1356.04 SMD 17980 62.502 73.2692 109.984 560.231 639.242 1343.35 SMD 17990 62.4702 73.3582 110.141 541.916 618.344 1299.43 SMDTITLE: TS CURRENT_POSITION FORCE SMD 18000 62.4231 73.5302 110.152 539.759 615.883 1294.26 PRESSURE: 18000 0 0 0 0 0 0 0 0 0 GPRESSURE: 18000 0 0 0 0 0 0 0 0 0 PRESSAVG: 18000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18000 0 0 0 0 0 0 0 0 0 TIMING: 18000 CPU: 215.623, 0.00968353/step Wall: 225.23, 0.0101457/step, 0.00563651 hours remaining, 9808 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 18000 464.8588 1269.1892 466.7549 79.7781 -2327.2769 -55.2023 0.0000 0.0000 1971.7968 1869.8985 648.3197 1892.2075 1891.5995 637.5596 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 SMD 18010 62.3557 73.616 110.322 521.973 595.588 1251.61 SMD 18020 62.3023 73.6599 110.421 516.32 589.138 1238.05 SMD 18030 62.1387 73.647 110.449 531.69 606.676 1274.91 SMD 18040 62.0376 73.5829 110.545 536.861 612.576 1287.31 SMD 18050 62.0448 73.7366 110.571 530.604 605.437 1272.31 SMD 18060 62.0116 73.7249 110.61 536.284 611.918 1285.93 SMD 18070 62.072 73.7903 110.629 534.029 609.345 1280.52 SMD 18080 62.1732 73.9357 110.647 523.818 597.693 1256.03 SMD 18090 62.178 73.853 110.668 534.709 610.121 1282.15 SMD 18100 62.248 73.9625 110.715 524.811 598.827 1258.42 PRESSURE: 18100 0 0 0 0 0 0 0 0 0 GPRESSURE: 18100 0 0 0 0 0 0 0 0 0 PRESSAVG: 18100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18100 0 0 0 0 0 0 0 0 0 ENERGY: 18100 433.3277 1252.9372 494.1743 78.7321 -2322.1556 17.7225 0.0000 0.0000 1926.1638 1880.9018 633.3157 1902.9123 1904.2693 632.5822 SMD 18110 62.2098 73.9691 110.784 525.151 599.215 1259.23 SMD 18120 62.1357 73.95 110.944 516.302 589.118 1238.01 SMD 18130 61.9973 73.8838 110.989 531.342 606.279 1274.08 SMD 18140 61.8615 73.816 111.196 522.784 596.514 1253.55 SMD 18150 61.7884 73.9497 111.266 516.405 589.235 1238.26 SMD 18160 61.7394 73.9287 111.407 509.015 580.803 1220.54 SMD 18170 61.6786 74.0471 111.624 481.713 549.65 1155.07 SMD 18180 61.6882 74.0829 111.702 475.877 542.991 1141.08 SMD 18190 61.4585 73.919 111.881 483.659 551.87 1159.74 SMD 18200 61.454 73.9633 111.868 491.31 560.601 1178.08 PRESSURE: 18200 0 0 0 0 0 0 0 0 0 GPRESSURE: 18200 0 0 0 0 0 0 0 0 0 PRESSAVG: 18200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18200 0 0 0 0 0 0 0 0 0 ENERGY: 18200 455.6848 1259.5807 467.7289 84.7194 -2345.5477 -17.3935 0.0000 0.0000 1990.2704 1895.0430 654.3937 1916.9159 1917.9421 638.1904 SMD 18210 61.2963 73.9785 112.005 488.577 557.482 1171.53 SMD 18220 61.2187 73.9049 112.038 502.054 572.86 1203.85 SMD 18230 61.2544 74.0481 112.151 482.351 550.378 1156.6 SMD 18240 61.28 73.9979 112.329 467.053 532.923 1119.92 SMD 18250 61.3767 74.0237 112.38 460.614 525.576 1104.48 SMD 18260 61.512 74.1156 112.501 437.036 498.673 1047.94 SMD 18270 61.548 74.0648 112.572 436.658 498.242 1047.04 SMD 18280 61.6882 74.1812 112.664 415.469 474.064 996.23 SMD 18290 61.6352 74.0827 112.735 423.755 483.519 1016.1 SMD 18300 61.6802 74.0544 112.823 418.759 477.818 1004.12 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 480.0537 1304.9753 457.6678 93.2830 -2340.0825 -34.4311 0.0000 0.0000 1954.4385 1915.9047 642.6124 1938.1522 1936.4740 640.0840 SMD 18310 61.8149 74.0259 112.95 402.766 459.57 965.771 SMD 18320 61.7953 73.9554 113.053 402.49 459.255 965.109 SMD 18330 61.9204 73.8529 113.057 410.05 467.881 983.236 SMD 18340 61.9356 73.6812 113.211 407.132 464.551 976.238 SMD 18350 61.8759 73.5975 113.299 412.39 470.55 988.845 SMD 18360 61.8788 73.5456 113.423 406.422 463.741 974.537 SMD 18370 61.8594 73.6317 113.61 383.064 437.088 918.527 SMD 18380 61.8794 73.6685 113.646 382.728 436.705 917.722 SMD 18390 61.7666 73.7561 113.705 383.568 437.663 919.735 SMD 18400 61.8531 73.7719 113.659 392.406 447.748 940.928 PRESSURE: 18400 0 0 0 0 0 0 0 0 0 GPRESSURE: 18400 0 0 0 0 0 0 0 0 0 PRESSAVG: 18400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18400 0 0 0 0 0 0 0 0 0 ENERGY: 18400 430.3316 1313.9840 530.1620 82.8896 -2333.9194 -16.3167 0.0000 0.0000 1917.4884 1924.6195 630.4633 1946.7950 1946.4121 639.6748 SMD 18410 61.94 73.7822 113.797 375.047 427.941 899.305 SMD 18420 62.0086 73.7803 113.857 370.942 423.257 889.46 SMD 18430 61.9276 73.6919 114.062 360.852 411.745 865.268 SMD 18440 61.914 73.6461 114.209 352.061 401.713 844.187 SMD 18450 61.9171 73.6221 114.38 337.374 384.955 808.97 SMD 18460 61.7925 73.686 114.435 341.044 389.142 817.77 SMD 18470 61.7379 73.7899 114.503 335.94 383.319 805.532 SMD 18480 61.5724 73.8709 114.559 340.822 388.889 817.238 SMD 18490 61.421 73.9138 114.49 365.566 417.122 876.569 SMD 18500 61.404 73.935 114.582 360.3 411.115 863.944 PRESSURE: 18500 0 0 0 0 0 0 0 0 0 GPRESSURE: 18500 0 0 0 0 0 0 0 0 0 PRESSAVG: 18500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18500 0 0 0 0 0 0 0 0 0 ENERGY: 18500 476.5999 1252.9552 516.2630 96.2266 -2404.8508 -4.8605 0.0000 0.0000 1999.7363 1932.0698 657.5061 1953.7682 1955.4096 639.4591 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 SMD 18510 61.5135 73.8357 114.666 356.928 407.267 855.858 SMD 18520 61.5717 73.8049 114.687 361.093 412.019 865.844 SMD 18530 61.5944 73.6949 114.806 358.708 409.298 860.126 SMD 18540 61.5542 73.6694 114.731 382.23 436.137 916.529 SMD 18550 61.461 73.8071 114.6 405.895 463.14 973.274 SMD 18560 61.4844 73.7143 114.44 442.719 505.157 1061.57 SMD 18570 61.5229 73.9026 114.364 446.91 509.939 1071.62 SMD 18580 61.6008 73.8543 114.3 463.438 528.798 1111.25 SMD 18590 61.6489 73.9209 114.299 464.691 530.228 1114.26 SMD 18600 61.5074 73.9445 114.302 479.653 547.3 1150.13 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 444.2237 1299.8808 483.6403 83.4185 -2347.1133 -13.7499 0.0000 0.0000 1980.5195 1930.8195 651.1877 1952.9365 1952.6713 637.6681 SMD 18610 61.3891 73.871 114.361 491.959 561.342 1179.64 SMD 18620 61.2409 73.9634 114.342 505.771 577.101 1212.76 SMD 18630 61.1924 73.9656 114.365 513.833 586.3 1232.09 SMD 18640 61.2288 73.9954 114.414 510.994 583.061 1225.28 SMD 18650 61.3604 74.1409 114.38 506.616 578.066 1214.79 SMD 18660 61.4801 74.1058 114.298 522.179 595.823 1252.1 SMD 18670 61.5639 74.1974 114.288 520.798 594.248 1248.79 SMD 18680 61.6847 74.174 114.282 524.626 598.615 1257.97 SMD 18690 61.7737 74.1811 114.31 523.224 597.015 1254.61 SMD 18700 61.9629 74.3148 114.458 489.745 558.815 1174.33 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 446.2507 1300.0969 486.4880 83.6937 -2338.7916 -4.4234 0.0000 0.0000 1966.6280 1939.9422 646.6202 1961.7289 1961.4682 638.1239 SMD 18710 62.2283 74.3751 114.494 472.88 539.571 1133.89 SMD 18720 62.4355 74.5925 114.351 474.708 541.657 1138.28 SMD 18730 62.7351 74.6753 114.222 478.181 545.62 1146.6 SMD 18740 62.8676 74.8288 114.135 480.816 548.626 1152.92 SMD 18750 62.9557 74.8763 114.049 493.124 562.671 1182.43 SMD 18760 63.0251 74.9662 114.172 473.515 540.296 1135.41 SMD 18770 63.0734 75.0285 114.321 453.265 517.191 1086.86 SMD 18780 63.1176 75.0248 114.434 443.168 505.669 1062.65 SMD 18790 63.2154 75.0524 114.566 424.794 484.704 1018.59 SMD 18800 63.3884 74.9667 114.674 413.098 471.358 990.543 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 434.1575 1336.0161 496.4510 72.8498 -2326.9442 -17.8612 0.0000 0.0000 1964.3804 1959.0493 645.8812 1981.3026 1980.1972 641.1995 SMD 18810 63.5323 74.9652 114.74 403.607 460.529 967.787 SMD 18820 63.6808 74.922 114.776 400.956 457.504 961.43 SMD 18830 63.7453 74.8974 114.892 390.536 445.615 936.445 SMD 18840 63.8116 74.9319 114.949 384.471 438.694 921.902 SMD 18850 63.931 74.872 114.984 384.769 439.034 922.615 SMD 18860 64.0828 74.966 114.935 384.863 439.142 922.842 SMD 18870 64.3834 75.0022 114.882 380.449 434.105 912.257 SMD 18880 64.596 75.1836 114.852 367.979 419.876 882.355 SMD 18890 64.78 75.3348 114.799 362.674 413.823 869.636 SMD 18900 64.9649 75.459 114.856 343.245 391.654 823.049 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 471.6661 1339.1831 492.6346 91.8979 -2319.1097 -48.9818 0.0000 0.0000 1947.0691 1974.3593 640.1893 1996.7345 1994.2360 644.1365 SMD 18910 65.0379 75.4773 114.958 331.454 378.2 794.774 SMD 18920 65.0699 75.3559 115.02 337.529 385.132 809.342 SMD 18930 65.1553 75.251 115.125 332.835 379.775 798.085 SMD 18940 65.1937 75.1179 115.227 333.546 380.587 799.792 SMD 18950 65.306 75.0083 115.295 333 379.964 798.483 SMD 18960 65.4597 74.9857 115.527 300.271 342.619 720.004 SMD 18970 65.5544 74.8794 115.656 291.841 333 699.788 SMD 18980 65.5795 74.8837 115.748 285.193 325.415 683.849 SMD 18990 65.5232 74.794 115.752 302.803 345.508 726.075 SMDTITLE: TS CURRENT_POSITION FORCE SMD 19000 65.5638 74.6409 115.847 305.657 348.765 732.918 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: 225.36, 0.00973652/step Wall: 235.937, 0.0107069/step, 0.00297414 hours remaining, 9808 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 19000 438.2846 1306.4289 513.7118 102.5671 -2369.2435 10.0821 0.0000 0.0000 1980.2997 1982.1307 651.1154 2004.1243 2004.6271 639.3692 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 SMD 19010 65.4764 74.5513 115.906 317.207 361.943 760.612 SMD 19020 65.4254 74.4248 115.866 343.341 391.763 823.277 SMD 19030 65.5134 74.4833 115.806 351.235 400.771 842.206 SMD 19040 65.563 74.3866 115.82 361.449 412.426 866.699 SMD 19050 65.7228 74.4775 115.867 347.227 396.197 832.596 SMD 19060 65.9421 74.4476 115.768 358.979 409.607 860.776 SMD 19070 66.0118 74.5984 115.758 354.456 404.446 849.929 SMD 19080 66.1179 74.5818 115.729 361.94 412.985 867.875 SMD 19090 66.0714 74.5941 115.67 381.019 434.756 913.625 SMD 19100 66.0899 74.7042 115.729 372.269 424.771 892.643 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 483.3126 1310.6934 530.1508 86.1048 -2343.0435 -40.7023 0.0000 0.0000 1957.8933 1984.4090 643.7483 2006.4608 2005.7833 642.3907 SMD 19110 66.1328 74.5644 115.632 402.029 458.728 964.002 SMD 19120 66.1183 74.6078 115.808 382.976 436.988 918.316 SMD 19130 66.3844 74.467 115.911 370.257 422.476 887.819 SMD 19140 66.4417 74.5241 115.948 366.03 417.652 877.682 SMD 19150 66.4905 74.626 115.978 360.3 411.115 863.944 SMD 19160 66.5949 74.5987 115.949 368.618 420.606 883.889 SMD 19170 66.5363 74.5899 115.948 381.524 435.332 914.835 SMD 19180 66.6449 74.4801 116.052 376.005 429.034 901.601 SMD 19190 66.5976 74.3917 116.057 392.848 448.253 941.989 SMD 19200 66.4764 74.4211 116.146 393.837 449.381 944.359 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 500.4124 1324.8990 501.2633 88.9503 -2298.6878 -46.6985 0.0000 0.0000 1919.8101 1989.9488 631.2267 2012.4759 2010.2581 639.3680 SMD 19210 66.5421 74.4092 116.191 392.732 448.12 941.71 SMD 19220 66.598 74.5548 116.206 385.663 440.055 924.761 SMD 19230 66.758 74.7074 116.104 388.917 443.767 932.562 SMD 19240 66.934 74.7975 116.079 384.249 438.441 921.37 SMD 19250 66.8242 74.9275 116.067 392.129 447.432 940.264 SMD 19260 66.824 74.9447 115.808 437.047 498.685 1047.97 SMD 19270 66.7097 75.1601 115.895 425.152 485.112 1019.45 SMD 19280 66.7757 75.1491 115.784 446.489 509.459 1070.61 SMD 19290 66.8025 75.2756 115.808 441.257 503.489 1058.06 SMD 19300 66.9673 75.3217 115.897 423.803 483.573 1016.21 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 439.7388 1300.6410 510.7249 90.6712 -2244.7216 -39.2286 0.0000 0.0000 1934.7205 1992.5462 636.1291 2014.2295 2016.8141 640.4264 SMD 19310 67.2059 75.3356 115.948 409.668 467.445 982.32 SMD 19320 67.1782 75.3504 116.146 390.174 445.202 935.577 SMD 19330 67.0756 75.2541 116.102 417.931 476.873 1002.13 SMD 19340 67.0374 75.3483 116.217 405.717 462.937 972.846 SMD 19350 66.9658 75.3198 116.233 418.319 477.316 1003.06 SMD 19360 66.9661 75.4527 116.302 407.584 465.067 977.323 SMD 19370 66.9526 75.4253 116.325 415.569 474.178 996.469 SMD 19380 66.8417 75.4165 116.456 412.522 470.702 989.164 SMD 19390 66.906 75.3617 116.612 398.392 454.579 955.282 SMD 19400 66.8145 75.2977 116.862 380.655 434.339 912.75 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 494.7756 1257.8431 482.1270 74.6858 -2186.5596 -47.3690 0.0000 0.0000 1932.2568 2007.7596 635.3191 2030.3937 2029.3457 636.0081 SMD 19410 66.807 75.272 116.998 371.75 424.179 891.397 SMD 19420 66.7914 75.2905 117.109 363.847 415.161 872.448 SMD 19430 66.7806 75.3641 117.069 373.883 426.613 896.513 SMD 19440 66.8382 75.5775 116.986 376.219 429.278 902.113 SMD 19450 67.0071 75.7519 116.944 368.624 420.612 883.902 SMD 19460 66.9859 75.8495 116.903 377.694 430.961 905.651 SMD 19470 67.121 75.9395 116.901 372.227 424.723 892.542 SMD 19480 67.1405 75.7897 117.007 374.591 427.42 898.21 SMD 19490 67.0684 75.6133 117.044 394.368 449.987 945.632 SMD 19500 67.1088 75.4369 117.017 416.564 475.314 998.856 PRESSURE: 19500 0 0 0 0 0 0 0 0 0 GPRESSURE: 19500 0 0 0 0 0 0 0 0 0 PRESSAVG: 19500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19500 0 0 0 0 0 0 0 0 0 ENERGY: 19500 450.0294 1280.7594 508.5916 79.0603 -2245.0611 -10.1740 0.0000 0.0000 1944.6822 2007.8878 639.4045 2029.5490 2032.1778 635.9009 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 SMD 19510 67.0303 75.4131 117.099 419.678 478.867 1006.32 SMD 19520 67.1085 75.2717 117.026 443.711 506.289 1063.95 SMD 19530 66.9827 75.3612 117 457.482 522.002 1096.97 SMD 19540 66.9592 75.3897 116.818 491.955 561.337 1179.63 SMD 19550 66.9276 75.4299 116.844 495.933 565.876 1189.17 SMD 19560 66.8756 75.4154 116.936 495.261 565.109 1187.56 SMD 19570 66.8577 75.3793 116.92 509.665 581.544 1222.1 SMD 19580 66.9001 75.5457 117.03 488.326 557.196 1170.93 SMD 19590 66.9343 75.4303 117.093 493.596 563.209 1183.57 SMD 19600 67.0548 75.605 117.187 469.238 535.416 1125.16 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 478.7680 1259.1546 535.9024 90.8211 -2261.3614 -42.4512 0.0000 0.0000 1952.6966 2013.5301 642.0396 2035.5514 2036.5939 632.4026 SMD 19610 67.0627 75.6153 117.133 484.472 552.799 1161.69 SMD 19620 67.2302 75.743 117.126 475.106 542.111 1139.23 SMD 19630 67.21 75.8301 117.157 474.509 541.431 1137.8 SMD 19640 67.233 75.8842 117.147 479.417 547.031 1149.57 SMD 19650 67.1992 76.0078 117.265 464.425 529.924 1113.62 SMD 19660 67.2886 75.9878 117.472 438.927 500.83 1052.48 SMD 19670 67.3447 76.1533 117.493 429.58 490.165 1030.07 SMD 19680 67.5039 76.1623 117.35 448.673 511.951 1075.85 SMD 19690 67.7603 76.2581 117.262 447.928 511.101 1074.06 SMD 19700 67.8129 76.3028 117.08 476.601 543.818 1142.82 PRESSURE: 19700 0 0 0 0 0 0 0 0 0 GPRESSURE: 19700 0 0 0 0 0 0 0 0 0 PRESSAVG: 19700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19700 0 0 0 0 0 0 0 0 0 ENERGY: 19700 478.1678 1280.5987 462.9858 97.4270 -2240.3630 -38.5956 0.0000 0.0000 1981.9088 2022.1296 651.6445 2044.0502 2046.2538 634.9525 SMD 19710 67.9054 76.326 116.957 495.773 565.693 1188.79 SMD 19720 67.9778 76.3485 116.926 502.873 573.794 1205.81 SMD 19730 68.091 76.395 116.957 496.977 567.067 1191.67 SMD 19740 68.1068 76.4009 117.047 491.147 560.415 1177.69 SMD 19750 68.2088 76.556 116.979 492.649 562.129 1181.3 SMD 19760 68.3981 76.5813 116.845 507.461 579.03 1216.81 SMD 19770 68.4165 76.7248 116.71 524.589 598.574 1257.88 SMD 19780 68.5024 76.8245 116.565 542.146 618.606 1299.98 SMD 19790 68.7175 76.8997 116.612 525.672 599.809 1260.48 SMD 19800 68.7966 77.1036 116.778 491.494 560.811 1178.52 PRESSURE: 19800 0 0 0 0 0 0 0 0 0 GPRESSURE: 19800 0 0 0 0 0 0 0 0 0 PRESSAVG: 19800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19800 0 0 0 0 0 0 0 0 0 ENERGY: 19800 504.4534 1336.2258 468.8218 83.0312 -2258.1187 -41.8439 0.0000 0.0000 1940.7337 2033.3033 638.1063 2056.2699 2054.3947 633.8373 SMD 19810 68.8549 77.1664 116.814 486.921 555.593 1167.56 SMD 19820 68.9718 77.4711 116.897 455.377 519.6 1091.92 SMD 19830 69.1595 77.5059 116.863 455.108 519.294 1091.28 SMD 19840 69.2597 77.7079 116.952 430.822 491.582 1033.04 SMD 19850 69.3639 77.7195 116.94 434.114 495.338 1040.94 SMD 19860 69.511 77.7817 116.964 426.053 486.14 1021.61 SMD 19870 69.5702 77.9403 117.002 414.528 472.99 993.973 SMD 19880 69.5931 77.8933 116.949 432.676 493.698 1037.49 SMD 19890 69.6883 78.0649 117.052 408.712 466.354 980.028 SMD 19900 69.8595 77.9609 117.075 410.829 468.769 985.103 PRESSURE: 19900 0 0 0 0 0 0 0 0 0 GPRESSURE: 19900 0 0 0 0 0 0 0 0 0 PRESSAVG: 19900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19900 0 0 0 0 0 0 0 0 0 ENERGY: 19900 432.2630 1310.0679 494.0138 91.9899 -2226.3118 -9.8910 0.0000 0.0000 1956.2369 2048.3687 643.2036 2071.2116 2070.9957 637.6917 SMD 19910 69.8912 78.0177 116.999 424.611 484.495 1018.15 SMD 19920 69.8791 77.9465 116.957 444.918 507.667 1066.84 SMD 19930 69.8716 77.9768 116.959 451.504 515.181 1082.64 SMD 19940 69.6606 78.0433 116.932 472.194 538.789 1132.25 SMD 19950 69.4807 78.0557 117.034 475.988 543.118 1141.34 SMD 19960 69.4138 78.0986 117.173 465.485 531.133 1116.16 SMD 19970 69.3529 78.1149 117.211 471.105 537.547 1129.64 SMD 19980 69.3644 78.1475 117.155 484.875 553.258 1162.65 SMD 19990 69.3612 78.1582 117.214 484.352 552.662 1161.4 SMDTITLE: TS CURRENT_POSITION FORCE SMD 20000 69.4411 78.2579 117.237 477.894 545.292 1145.91 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: 235.009, 0.00964953/step Wall: 247.469, 0.0115319/step, 0 hours remaining, 9808 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 20000 447.6948 1365.8284 475.8401 76.1850 -2203.8708 -59.0843 0.0000 0.0000 1949.9298 2052.5230 641.1299 2075.5307 2075.1569 637.5142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 20000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 20000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 20000 ========================================== WallClock: 251.001450 CPUTime: 235.094254 Memory: 9808 kB