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 echo.conf TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE ../01_equil_NVE/equil.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 500 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 300 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: NO DCD TRAJECTORY OUTPUT Info: XST FILENAME ubi0.2a.const.xst Info: XST FREQUENCY 100 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME ubi0.2a.const Info: RESTART FILENAME ubi0.2a.const.restart Info: RESTART FREQUENCY 100 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 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: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 50 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RANDOM NUMBER SEED 1192662116 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ../common/ubiquitin.pdb Info: STRUCTURE FILE ../common/ubiquitin.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS ../common/par_all27_prot_lipid.inp Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES ../01_equil_NVE/equil.restart.coor Info: FIRST TIMESTEP 500 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: 3690 DEGREES OF FREEDOM Info: 602 HYDROGEN GROUPS Info: TOTAL MASS = 8564.87 amu Info: TOTAL CHARGE = 1.0021e-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 -0.00850416 -0.184337 0.206504 Info: LARGEST PATCH (1) HAS 186 ATOMS Info: CREATING 81 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 81 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 1.69407e-21 AT 11.9974 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 1.13046e-16 AT 11.9974 Info: Entering startup phase 8 with 7604 kB of memory in use. Info: Finished startup with 7604 kB of memory in use. TCL: Running for 0 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 500 463.1995 719.4515 373.6156 38.4025 -2644.7553 -218.8009 0.0000 0.0000 1106.8590 -162.0281 301.8953 -153.5103 -153.5103 301.8953 OPENING EXTENDED SYSTEM TRAJECTORY FILE TCL: Writing to files with basename 300. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 500 WRITING COORDINATES TO OUTPUT FILE AT STEP 500 WRITING VELOCITIES TO OUTPUT FILE AT STEP 500 TCL: Running for 200 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 500 463.1995 719.4515 373.6156 38.4025 -2644.7553 -218.8009 0.0000 0.0000 1106.8590 -162.0281 301.8953 -153.5103 -153.5103 301.8953 ENERGY: 501 460.9101 713.3976 373.9182 39.1127 -2643.3113 -217.7139 0.0000 0.0000 1111.3833 -162.3033 303.1293 -153.8659 -153.5641 303.1293 ENERGY: 502 450.0596 711.0046 374.1419 40.0682 -2642.1258 -216.9830 0.0000 0.0000 1120.4517 -163.3828 305.6027 -155.2908 -153.7128 305.6027 ENERGY: 503 445.4243 713.2993 374.2838 41.1890 -2641.3687 -216.7001 0.0000 0.0000 1120.0849 -163.7875 305.5026 -155.8207 -153.8718 305.5026 ENERGY: 504 453.3480 719.8720 374.3257 42.3755 -2640.8722 -217.0461 0.0000 0.0000 1104.9962 -163.0009 301.3872 -154.7732 -153.9244 301.3872 ENERGY: 505 464.4215 728.4664 374.2725 43.5274 -2640.3546 -218.0226 0.0000 0.0000 1085.6855 -162.0039 296.1202 -153.4560 -153.8609 296.1202 ENERGY: 506 466.7165 735.9466 374.1651 44.5686 -2639.6444 -219.3774 0.0000 0.0000 1075.7844 -161.8407 293.4197 -153.2561 -153.7735 293.4197 ENERGY: 507 459.7740 739.9550 374.0594 45.4582 -2638.7240 -220.8855 0.0000 0.0000 1077.9704 -162.3926 294.0159 -154.0074 -153.7444 294.0159 ENERGY: 508 452.0900 739.9763 373.9946 46.1821 -2637.6637 -222.4024 0.0000 0.0000 1084.9993 -162.8237 295.9331 -154.5938 -153.7650 295.9331 ENERGY: 509 449.2516 737.0890 373.9732 46.7355 -2636.6132 -223.7563 0.0000 0.0000 1090.5180 -162.8023 297.4383 -154.5741 -153.7908 297.4383 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 510 450.0852 732.8692 373.9721 47.1092 -2635.8361 -224.8288 0.0000 0.0000 1093.9052 -162.7239 298.3621 -154.4735 -153.8222 298.3621 ENERGY: 511 452.8469 728.5784 373.9685 47.2896 -2635.6114 -225.7160 0.0000 0.0000 1095.7819 -162.8621 298.8740 -154.6528 -153.8883 298.8740 ENERGY: 512 458.8000 725.1119 373.9634 47.2721 -2636.0070 -226.6894 0.0000 0.0000 1094.6215 -162.9275 298.5575 -154.7270 -153.9773 298.5575 ENERGY: 513 467.6915 723.2226 373.9859 47.0842 -2636.7585 -227.9768 0.0000 0.0000 1090.0830 -162.6682 297.3196 -154.3693 -154.0355 297.3196 ENERGY: 514 474.4223 723.5144 374.0743 46.8047 -2637.4243 -229.5765 0.0000 0.0000 1085.7780 -162.4071 296.1454 -154.0190 -154.0405 296.1454 ENERGY: 515 474.3744 726.1351 374.2438 46.5619 -2637.6918 -231.2106 0.0000 0.0000 1085.0352 -162.5518 295.9429 -154.2193 -154.0311 295.9429 ENERGY: 516 469.8871 730.3479 374.4688 46.5054 -2637.5242 -232.4971 0.0000 0.0000 1085.9481 -162.8640 296.1918 -154.6449 -154.0433 296.1918 ENERGY: 517 466.9192 734.4892 374.6860 46.7626 -2637.0499 -233.2268 0.0000 0.0000 1084.6652 -162.7545 295.8419 -154.5051 -154.0545 295.8419 ENERGY: 518 465.7343 736.8265 374.8158 47.3978 -2636.4209 -233.4418 0.0000 0.0000 1082.8447 -162.2437 295.3454 -153.8309 -154.0212 295.3454 ENERGY: 519 459.9996 736.8672 374.7873 48.3875 -2635.8433 -233.2754 0.0000 0.0000 1086.9834 -162.0936 296.4742 -153.6440 -153.9604 296.4742 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 520 447.3555 735.7637 374.5449 49.6203 -2635.6289 -232.7804 0.0000 0.0000 1098.3777 -162.7472 299.5820 -154.5323 -153.9489 299.5820 ENERGY: 521 436.4718 735.2256 374.0446 50.9236 -2636.0272 -231.9362 0.0000 0.0000 1107.7657 -163.5322 302.1426 -155.5902 -154.0198 302.1426 ENERGY: 522 438.3692 735.9987 373.2503 52.1141 -2636.9447 -230.8332 0.0000 0.0000 1104.6339 -163.4117 301.2884 -155.4307 -154.1046 301.2884 ENERGY: 523 451.8357 737.3515 372.1297 53.0566 -2637.9109 -229.7473 0.0000 0.0000 1090.8907 -162.3940 297.5399 -154.0684 -154.1176 297.5399 ENERGY: 524 462.8715 737.8711 370.6651 53.7023 -2638.3770 -228.8515 0.0000 0.0000 1080.4984 -161.6202 294.7054 -153.0317 -154.0637 294.7054 ENERGY: 525 460.2813 736.7021 368.8940 54.0872 -2638.0485 -227.9967 0.0000 0.0000 1084.1513 -161.9293 295.7018 -153.4461 -154.0188 295.7018 ENERGY: 526 447.9641 734.0923 366.9413 54.2945 -2636.9786 -227.0475 0.0000 0.0000 1097.8935 -162.8403 299.4499 -154.6699 -154.0337 299.4499 ENERGY: 527 438.7798 730.8580 365.0161 54.4062 -2635.4551 -226.2264 0.0000 0.0000 1109.3947 -163.2267 302.5869 -155.1946 -154.0794 302.5869 ENERGY: 528 438.5210 727.5477 363.3630 54.4691 -2633.8830 -225.8550 0.0000 0.0000 1113.1112 -162.7260 303.6006 -154.5322 -154.0931 303.6006 ENERGY: 529 440.1905 724.3124 362.1857 54.4864 -2632.7123 -225.9305 0.0000 0.0000 1115.3402 -162.1277 304.2085 -153.7357 -154.0674 304.2085 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 530 434.7538 721.4952 361.5692 54.4273 -2632.2678 -226.0747 0.0000 0.0000 1123.7681 -162.3290 306.5072 -154.0013 -154.0714 306.5072 ENERGY: 531 423.9050 719.9538 361.4749 54.2400 -2632.4782 -225.8109 0.0000 0.0000 1135.5410 -163.1742 309.7183 -155.1212 -154.1567 309.7183 ENERGY: 532 418.6814 720.4396 361.8030 53.8575 -2632.8185 -224.9603 0.0000 0.0000 1139.3551 -163.6421 310.7586 -155.7358 -154.2812 310.7586 ENERGY: 533 425.9002 722.6904 362.4539 53.1998 -2632.6324 -223.8539 0.0000 0.0000 1129.1295 -163.1124 307.9696 -155.0227 -154.3469 307.9696 ENERGY: 534 439.4057 725.3415 363.3662 52.1895 -2631.5679 -223.1534 0.0000 0.0000 1112.2934 -162.1251 303.3775 -153.7059 -154.3077 303.3775 ENERGY: 535 446.7916 726.8576 364.5107 50.7821 -2629.7371 -223.3972 0.0000 0.0000 1102.4678 -161.7245 300.6976 -153.1786 -154.2182 300.6976 ENERGY: 536 443.1152 726.6645 365.8634 48.9976 -2627.5886 -224.6169 0.0000 0.0000 1105.3470 -162.2178 301.4829 -153.8452 -154.1696 301.4829 ENERGY: 537 435.0202 725.4586 367.3791 46.9294 -2625.6903 -226.4161 0.0000 0.0000 1114.4252 -162.8938 303.9590 -154.7501 -154.1961 303.9590 ENERGY: 538 431.2722 724.4652 368.9737 44.7221 -2624.5400 -228.3298 0.0000 0.0000 1120.4530 -162.9836 305.6030 -154.8639 -154.2545 305.6030 ENERGY: 539 432.5086 724.3967 370.5393 42.5373 -2624.4330 -229.9939 0.0000 0.0000 1121.8640 -162.5811 305.9879 -154.3159 -154.2902 305.9879 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 540 432.8226 725.0365 371.9857 40.5275 -2625.3956 -231.1157 0.0000 0.0000 1123.7443 -162.3946 306.5007 -154.0567 -154.3052 306.5007 ENERGY: 541 429.5774 725.7281 373.2568 38.8275 -2627.2205 -231.4545 0.0000 0.0000 1128.5516 -162.7335 307.8119 -154.5012 -154.3382 307.8119 ENERGY: 542 427.3187 726.1704 374.3026 37.5568 -2629.5842 -230.8557 0.0000 0.0000 1131.9822 -163.1094 308.7476 -155.0000 -154.3862 308.7476 ENERGY: 543 430.8121 726.6212 375.0533 36.8245 -2632.1196 -229.3814 0.0000 0.0000 1129.2246 -162.9655 307.9955 -154.8132 -154.3987 307.9955 ENERGY: 544 437.7299 727.3617 375.4434 36.7220 -2634.3838 -227.5148 0.0000 0.0000 1122.1748 -162.4667 306.0726 -154.1621 -154.3447 306.0726 ENERGY: 545 441.5032 728.1374 375.4423 37.3033 -2635.9476 -226.0130 0.0000 0.0000 1117.3429 -162.2314 304.7547 -153.8674 -154.2614 304.7547 ENERGY: 546 439.7205 728.2719 375.0711 38.5653 -2636.6561 -225.3265 0.0000 0.0000 1117.9260 -162.4278 304.9138 -154.1487 -154.1999 304.9138 ENERGY: 547 435.7624 727.4021 374.4143 40.4411 -2636.7350 -225.3688 0.0000 0.0000 1121.4376 -162.6463 305.8716 -154.4558 -154.1713 305.8716 ENERGY: 548 432.6003 726.0812 373.6276 42.8069 -2636.6039 -225.8495 0.0000 0.0000 1124.6847 -162.6526 306.7572 -154.4681 -154.1789 306.7572 ENERGY: 549 429.6093 725.5146 372.9079 45.4930 -2636.5703 -226.6005 0.0000 0.0000 1126.9322 -162.7138 307.3702 -154.5335 -154.2467 307.3702 Info: Initial time: 1 CPUs 0.0173966 s/step 0.201349 days/ns 8204 kB memory TIMING: 550 CPU: 0.92086, 0.0172374/step Wall: 1.40747, 0.0206976/step, 0.000862401 hours remaining, 8204 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 550 426.9694 726.5700 372.4246 48.2946 -2636.6535 -227.6029 0.0000 0.0000 1126.9861 -163.0118 307.3849 -154.8978 -154.3805 307.3849 ENERGY: 551 428.5582 729.1338 372.2651 50.9863 -2636.6547 -228.7385 0.0000 0.0000 1121.2887 -163.1611 305.8310 -155.0644 -154.5143 305.8310 ENERGY: 552 436.2414 732.4912 372.4161 53.3481 -2636.3344 -229.6321 0.0000 0.0000 1108.7153 -162.7544 302.4016 -154.5052 -154.5613 302.4016 ENERGY: 553 443.9325 736.0574 372.7773 55.1994 -2635.5152 -229.8465 0.0000 0.0000 1095.2653 -162.1298 298.7331 -153.6720 -154.5069 298.7331 ENERGY: 554 442.8269 739.5732 373.1912 56.4265 -2634.1393 -229.2486 0.0000 0.0000 1089.3215 -162.0486 297.1119 -153.5745 -154.4184 297.1119 ENERGY: 555 432.8912 742.7365 373.4909 56.9889 -2632.3568 -228.1714 0.0000 0.0000 1091.7975 -162.6231 297.7873 -154.3546 -154.3748 297.7873 ENERGY: 556 424.3725 744.7793 373.5472 56.9064 -2630.5527 -227.1384 0.0000 0.0000 1095.0537 -163.0319 298.6754 -154.9079 -154.3849 298.6754 ENERGY: 557 425.1227 744.5844 373.2919 56.2399 -2629.1593 -226.5355 0.0000 0.0000 1093.8330 -162.6228 298.3425 -154.3584 -154.3946 298.3425 ENERGY: 558 429.9912 741.5310 372.7100 55.0808 -2628.3645 -226.4960 0.0000 0.0000 1093.6180 -161.9295 298.2838 -153.4193 -154.3748 298.2838 ENERGY: 559 427.7436 736.4510 371.8171 53.5500 -2628.0418 -226.9360 0.0000 0.0000 1103.3646 -162.0515 300.9422 -153.5659 -154.3695 300.9422 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 560 417.5165 731.5952 370.6363 51.7969 -2627.9818 -227.6793 0.0000 0.0000 1120.9843 -163.1320 305.7479 -154.9922 -154.4489 305.7479 ENERGY: 561 412.3414 729.2239 369.2159 49.9916 -2628.1549 -228.4509 0.0000 0.0000 1131.8671 -163.9659 308.7162 -156.0886 -154.5946 308.7162 ENERGY: 562 423.0021 729.9655 367.6440 48.3075 -2628.7089 -228.8198 0.0000 0.0000 1125.1531 -163.4565 306.8850 -155.3941 -154.6878 306.8850 ENERGY: 563 442.3835 732.4990 366.0376 46.8977 -2629.7235 -228.3325 0.0000 0.0000 1108.1319 -162.1064 302.2425 -153.5854 -154.6429 302.2425 ENERGY: 564 451.9562 734.7909 364.5310 45.8760 -2631.0174 -226.8394 0.0000 0.0000 1099.2047 -161.4980 299.8076 -152.7818 -154.5054 299.8076 ENERGY: 565 443.8420 735.6242 363.2597 45.3124 -2632.2416 -224.6649 0.0000 0.0000 1106.5301 -162.3381 301.8056 -153.9239 -154.4073 301.8056 ENERGY: 566 430.5350 734.9852 362.3546 45.2375 -2633.1186 -222.2457 0.0000 0.0000 1118.7435 -163.5084 305.1368 -155.5092 -154.4059 305.1368 ENERGY: 567 429.0705 733.1429 361.9168 45.6406 -2633.5226 -219.7532 0.0000 0.0000 1120.0198 -163.4853 305.4849 -155.4919 -154.4359 305.4849 ENERGY: 568 439.7355 729.6496 361.9925 46.4524 -2633.4278 -217.1427 0.0000 0.0000 1110.3950 -162.3456 302.8597 -153.9625 -154.4340 302.8597 ENERGY: 569 446.8864 723.5859 362.5514 47.5265 -2632.9032 -214.2688 0.0000 0.0000 1104.9980 -161.6238 301.3877 -152.9701 -154.4269 301.3877 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 570 440.1305 714.9159 363.4831 48.6413 -2632.1078 -211.0591 0.0000 0.0000 1113.7049 -162.2912 303.7625 -153.8252 -154.4868 303.7625 ENERGY: 571 427.8956 705.3202 364.6307 49.5323 -2631.1706 -207.7068 0.0000 0.0000 1127.9716 -163.5271 307.6537 -155.4473 -154.6196 307.6537 ENERGY: 572 426.2637 697.2957 365.8523 49.9458 -2630.0669 -204.6192 0.0000 0.0000 1131.5269 -163.8018 308.6234 -155.8005 -154.7300 308.6234 ENERGY: 573 438.2297 692.3101 367.0569 49.7025 -2628.6661 -202.1754 0.0000 0.0000 1120.7139 -162.8284 305.6742 -154.4988 -154.7262 305.6742 ENERGY: 574 450.1493 690.0074 368.2102 48.7493 -2626.8928 -200.5785 0.0000 0.0000 1108.4765 -161.8787 302.3364 -153.2350 -154.6263 302.3364 ENERGY: 575 449.2983 689.2437 369.3119 47.1816 -2624.8800 -199.7928 0.0000 0.0000 1107.5077 -162.1296 302.0722 -153.5746 -154.5463 302.0722 ENERGY: 576 439.5782 689.5082 370.3576 45.2232 -2622.9819 -199.4665 0.0000 0.0000 1114.6209 -163.1603 304.0123 -154.9534 -154.5589 304.0123 ENERGY: 577 435.5612 690.9729 371.3052 43.1679 -2621.5937 -199.1904 0.0000 0.0000 1116.1996 -163.5771 304.4429 -155.5101 -154.6158 304.4429 ENERGY: 578 443.6035 693.3156 372.0698 41.3105 -2620.9249 -198.8770 0.0000 0.0000 1106.6407 -162.8618 301.8357 -154.5510 -154.6267 301.8357 ENERGY: 579 454.6950 695.0840 372.5681 39.8923 -2620.9374 -198.7345 0.0000 0.0000 1095.4774 -161.9551 298.7909 -153.3355 -154.5644 298.7909 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 580 457.0752 694.6946 372.7805 39.0673 -2621.4920 -199.0514 0.0000 0.0000 1094.9468 -161.9790 298.6462 -153.3664 -154.4924 298.6462 ENERGY: 581 451.2790 691.9272 372.7704 38.8881 -2622.5748 -200.0422 0.0000 0.0000 1104.9426 -162.8099 301.3726 -154.4798 -154.4760 301.3726 ENERGY: 582 448.3295 688.0991 372.6490 39.3140 -2624.3988 -201.7885 0.0000 0.0000 1114.4779 -163.3178 303.9733 -155.1657 -154.4947 303.9733 ENERGY: 583 454.3886 684.8473 372.5203 40.2429 -2627.2318 -204.2600 0.0000 0.0000 1116.5975 -162.8953 304.5514 -154.6115 -154.4763 304.5514 ENERGY: 584 462.7453 683.0037 372.4368 41.5511 -2631.0806 -207.3923 0.0000 0.0000 1116.5054 -162.2305 304.5263 -153.7333 -154.4067 304.5263 ENERGY: 585 463.4548 682.6719 372.3984 43.1198 -2635.5785 -211.0520 0.0000 0.0000 1122.6796 -162.3062 306.2103 -153.8428 -154.3473 306.2103 ENERGY: 586 456.6814 684.1012 372.3931 44.8366 -2640.2083 -214.8482 0.0000 0.0000 1134.0091 -163.0352 309.3004 -154.8276 -154.3416 309.3004 ENERGY: 587 451.5426 688.0173 372.4494 46.5818 -2644.5435 -218.2187 0.0000 0.0000 1140.7172 -163.4539 311.1301 -155.4015 -154.3637 311.1301 ENERGY: 588 453.3594 694.8150 372.6482 48.2194 -2648.2642 -220.7682 0.0000 0.0000 1136.8997 -163.0907 310.0889 -154.9286 -154.3668 310.0889 ENERGY: 589 457.6948 703.5610 373.0740 49.6088 -2651.0980 -222.3783 0.0000 0.0000 1127.0207 -162.5170 307.3944 -154.1670 -154.3450 307.3944 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 590 458.3794 712.0337 373.7476 50.6304 -2652.8512 -223.1015 0.0000 0.0000 1118.7099 -162.4517 305.1276 -154.0778 -154.3343 305.1276 ENERGY: 591 456.6741 717.9219 374.5980 51.2134 -2653.4771 -223.0208 0.0000 0.0000 1113.3232 -162.7674 303.6584 -154.4983 -154.3457 303.6584 ENERGY: 592 458.1987 720.1860 375.4881 51.3548 -2653.0503 -222.2307 0.0000 0.0000 1107.2711 -162.7823 302.0077 -154.5264 -154.3340 302.0077 ENERGY: 593 462.8751 719.4529 376.2776 51.1221 -2651.6566 -220.9614 0.0000 0.0000 1100.5424 -162.3480 300.1724 -153.9651 -154.2613 300.1724 ENERGY: 594 463.4954 717.3002 376.8770 50.6387 -2649.3407 -219.5890 0.0000 0.0000 1098.5084 -162.1100 299.6176 -153.6666 -154.1709 299.6176 ENERGY: 595 455.6245 715.3324 377.2544 50.0546 -2646.1908 -218.3731 0.0000 0.0000 1103.7685 -162.5294 301.0524 -154.2345 -154.1504 301.0524 ENERGY: 596 444.4106 714.7585 377.3967 49.5087 -2642.4588 -217.2560 0.0000 0.0000 1110.5139 -163.1265 302.8921 -155.0214 -154.2308 302.8921 ENERGY: 597 437.9011 716.2538 377.2765 49.0942 -2638.5203 -216.0808 0.0000 0.0000 1110.9616 -163.1139 303.0143 -154.9788 -154.3503 303.0143 ENERGY: 598 436.1702 719.7526 376.8609 48.8354 -2634.7292 -214.9400 0.0000 0.0000 1105.5043 -162.5457 301.5258 -154.1868 -154.4367 301.5258 ENERGY: 599 432.1003 724.3849 376.1416 48.6873 -2631.3815 -214.0479 0.0000 0.0000 1101.8485 -162.2669 300.5287 -153.7832 -154.4852 300.5287 Info: Initial time: 1 CPUs 0.0175765 s/step 0.203431 days/ns 8204 kB memory TIMING: 600 CPU: 1.79673, 0.0175173/step Wall: 2.45141, 0.0208787/step, 0.000579965 hours remaining, 8204 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 600 423.0258 728.7281 375.1683 48.5648 -2628.8131 -213.3415 0.0000 0.0000 1103.9907 -162.6769 301.1130 -154.3149 -154.5166 301.1130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 600 WRITING COORDINATES TO RESTART FILE AT STEP 600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 600 FINISHED WRITING RESTART VELOCITIES ENERGY: 601 416.3032 731.2711 374.0770 48.3897 -2627.4137 -212.6395 0.0000 0.0000 1106.8554 -163.1568 301.8943 -154.9647 -154.5168 301.8943 ENERGY: 602 419.9875 731.1028 373.0762 48.1257 -2627.4315 -212.0314 0.0000 0.0000 1104.2100 -162.9606 301.1728 -154.7292 -154.4570 301.1728 ENERGY: 603 431.1000 728.5489 372.3856 47.7869 -2628.7511 -211.8189 0.0000 0.0000 1098.4674 -162.2812 299.6065 -153.8451 -154.3574 299.6065 ENERGY: 604 438.0631 725.1309 372.1522 47.4225 -2630.8987 -212.2053 0.0000 0.0000 1098.3047 -162.0306 299.5621 -153.5111 -154.3040 299.5621 ENERGY: 605 434.6256 722.7757 372.4186 47.0908 -2633.2873 -213.1268 0.0000 0.0000 1106.9020 -162.6014 301.9070 -154.2510 -154.3603 301.9070 ENERGY: 606 426.8119 722.9278 373.1404 46.8285 -2635.4870 -214.3513 0.0000 0.0000 1116.8219 -163.3077 304.6127 -155.1630 -154.4942 304.6127 ENERGY: 607 423.9465 726.0125 374.2229 46.6260 -2637.3344 -215.7199 0.0000 0.0000 1118.9866 -163.2599 305.2031 -155.0739 -154.6015 305.2031 ENERGY: 608 426.0896 731.3221 375.5331 46.4239 -2638.9158 -217.2710 0.0000 0.0000 1114.2728 -162.5452 303.9174 -154.1056 -154.6141 303.9174 ENERGY: 609 424.6619 737.4671 376.9067 46.1338 -2640.4826 -219.0645 0.0000 0.0000 1112.2385 -162.1391 303.3625 -153.5568 -154.5684 303.3625 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 610 415.3413 743.1769 378.1674 45.6764 -2642.2757 -220.9468 0.0000 0.0000 1118.2383 -162.6221 304.9990 -154.2008 -154.5456 304.9990 ENERGY: 611 405.8024 747.7288 379.1476 45.0220 -2644.2906 -222.6150 0.0000 0.0000 1125.8162 -163.3886 307.0659 -155.2332 -154.5594 307.0659 ENERGY: 612 407.1413 750.7541 379.7241 44.2164 -2646.1450 -223.8649 0.0000 0.0000 1124.7734 -163.4006 306.7814 -155.2738 -154.5348 306.7814 ENERGY: 613 419.3194 751.9547 379.8602 43.3781 -2647.1751 -224.7499 0.0000 0.0000 1114.8605 -162.5522 304.0777 -154.1775 -154.4141 304.0777 ENERGY: 614 429.8502 751.2222 379.6187 42.6588 -2646.7740 -225.5317 0.0000 0.0000 1107.0839 -161.8719 301.9566 -153.3009 -154.2592 301.9566 ENERGY: 615 428.4996 748.9975 379.1108 42.1847 -2644.7649 -226.4066 0.0000 0.0000 1110.1582 -162.2206 302.7951 -153.7753 -154.2019 302.7951 ENERGY: 616 419.6101 746.2621 378.4376 42.0155 -2641.4976 -227.2968 0.0000 0.0000 1119.3072 -163.1619 305.2905 -155.0164 -154.2920 305.2905 ENERGY: 617 416.3075 743.8501 377.6638 42.1423 -2637.5996 -227.9825 0.0000 0.0000 1122.0923 -163.5260 306.0502 -155.4737 -154.4456 306.0502 ENERGY: 618 424.2181 741.6321 376.8281 42.5182 -2633.6552 -228.3253 0.0000 0.0000 1113.8829 -162.9009 303.8111 -154.6091 -154.5432 303.8111 ENERGY: 619 435.3405 738.5772 375.9759 43.0980 -2630.0627 -228.3519 0.0000 0.0000 1103.3052 -162.1178 300.9260 -153.5419 -154.5453 300.9260 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 620 439.0726 733.8811 375.1728 43.8618 -2627.0472 -228.1968 0.0000 0.0000 1101.0907 -162.1649 300.3220 -153.5966 -154.5089 300.3220 ENERGY: 621 435.5666 728.0523 374.5013 44.8128 -2624.7321 -227.9496 0.0000 0.0000 1106.8196 -162.9290 301.8845 -154.6219 -154.4976 301.8845 ENERGY: 622 434.4264 722.7321 374.0379 45.9532 -2623.1793 -227.6930 0.0000 0.0000 1110.3340 -163.3886 302.8431 -155.2498 -154.5021 302.8431 ENERGY: 623 441.3930 719.4138 373.8173 47.2558 -2622.3715 -227.7482 0.0000 0.0000 1105.2477 -162.9921 301.4558 -154.7340 -154.4804 301.4558 ENERGY: 624 451.1306 718.4093 373.8249 48.6490 -2622.2299 -228.6069 0.0000 0.0000 1096.4915 -162.3315 299.0675 -153.8542 -154.4384 299.0675 ENERGY: 625 455.0427 719.0379 374.0179 50.0228 -2622.7215 -230.4956 0.0000 0.0000 1092.8422 -162.2536 298.0722 -153.7373 -154.4314 298.0722 ENERGY: 626 452.3527 720.6456 374.3521 51.2513 -2623.8896 -233.2107 0.0000 0.0000 1095.7616 -162.7370 298.8685 -154.3603 -154.4875 298.8685 ENERGY: 627 449.4362 723.2397 374.7854 52.2222 -2625.6699 -236.3826 0.0000 0.0000 1099.3161 -163.0530 299.8379 -154.7627 -154.5579 299.8379 ENERGY: 628 449.9172 727.1150 375.2673 52.8595 -2627.6526 -239.7652 0.0000 0.0000 1099.4082 -162.8505 299.8631 -154.4855 -154.5738 299.8631 ENERGY: 629 450.5151 732.0453 375.7373 53.1348 -2629.1123 -243.3003 0.0000 0.0000 1098.4079 -162.5721 299.5903 -154.1188 -154.5324 299.5903 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 630 447.7738 736.9552 376.1280 53.0714 -2629.4299 -246.9073 0.0000 0.0000 1099.7363 -162.6725 299.9526 -154.2610 -154.4919 299.9526 ENERGY: 631 444.0832 740.4584 376.3699 52.7391 -2628.5488 -250.2215 0.0000 0.0000 1102.2169 -162.9029 300.6291 -154.5739 -154.4813 300.6291 ENERGY: 632 443.3145 741.8198 376.4044 52.2334 -2626.9706 -252.7111 0.0000 0.0000 1103.1250 -162.7847 300.8768 -154.4193 -154.4687 300.8768 ENERGY: 633 443.6274 741.4585 376.2008 51.6382 -2625.3289 -254.0702 0.0000 0.0000 1104.0024 -162.4719 301.1161 -154.0074 -154.4256 301.1161 ENERGY: 634 440.0180 740.5684 375.7611 50.9905 -2624.0671 -254.3577 0.0000 0.0000 1108.5220 -162.5648 302.3489 -154.1408 -154.3808 302.3489 ENERGY: 635 433.5120 740.2713 375.1087 50.2742 -2623.4355 -253.8114 0.0000 0.0000 1114.9668 -163.1140 304.1067 -154.8842 -154.3813 304.1067 ENERGY: 636 432.1285 741.0023 374.2699 49.4478 -2623.5069 -252.6705 0.0000 0.0000 1115.9275 -163.4014 304.3687 -155.2722 -154.4232 304.3687 ENERGY: 637 440.2159 742.3952 373.2534 48.4877 -2624.0108 -251.0826 0.0000 0.0000 1107.8194 -162.9218 302.1572 -154.6282 -154.4489 302.1572 ENERGY: 638 450.9370 743.4694 372.0470 47.4215 -2624.2230 -249.1513 0.0000 0.0000 1097.3209 -162.1785 299.2938 -153.6294 -154.4193 299.2938 ENERGY: 639 453.8844 742.9056 370.6256 46.3355 -2623.2309 -247.1314 0.0000 0.0000 1094.5481 -162.0632 298.5375 -153.4770 -154.3568 298.5375 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 640 448.4500 739.4383 368.9704 45.3552 -2620.5618 -245.5118 0.0000 0.0000 1101.2343 -162.6253 300.3611 -154.2444 -154.2994 300.3611 ENERGY: 641 444.2586 732.4696 367.1074 44.6059 -2616.6377 -244.7932 0.0000 0.0000 1109.9804 -163.0088 302.7466 -154.7864 -154.2436 302.7466 ENERGY: 642 447.5622 722.6384 365.1279 44.1740 -2612.5809 -245.0213 0.0000 0.0000 1115.4347 -162.6651 304.2343 -154.3570 -154.1694 304.2343 ENERGY: 643 452.3669 711.8631 363.1776 44.0874 -2609.5716 -245.6941 0.0000 0.0000 1121.6474 -162.1232 305.9288 -153.6515 -154.0891 305.9288 ENERGY: 644 448.7586 702.7608 361.4089 44.3188 -2608.3658 -246.3500 0.0000 0.0000 1135.1737 -162.2950 309.6181 -153.8828 -154.0699 309.6181 ENERGY: 645 437.1800 697.7534 359.9319 44.8049 -2609.2397 -246.8663 0.0000 0.0000 1153.2662 -163.1696 314.5528 -155.0400 -154.1556 314.5528 ENERGY: 646 428.8291 698.2858 358.7984 45.4704 -2612.0697 -247.2071 0.0000 0.0000 1164.1456 -163.7475 317.5202 -155.7982 -154.2931 317.5202 ENERGY: 647 431.3136 704.4942 358.0143 46.2464 -2616.2943 -247.2408 0.0000 0.0000 1160.0964 -163.3701 316.4158 -155.2848 -154.3840 316.4158 ENERGY: 648 439.1449 715.2927 357.5654 47.0776 -2620.9174 -246.8721 0.0000 0.0000 1146.1303 -162.5786 312.6065 -154.2216 -154.3956 312.6065 ENERGY: 649 441.7997 728.6125 357.4287 47.9178 -2624.8328 -246.2492 0.0000 0.0000 1132.9984 -162.3250 309.0248 -153.8789 -154.3764 309.0248 Info: Initial time: 1 CPUs 0.0179289 s/step 0.207511 days/ns 8204 kB memory TIMING: 650 CPU: 2.66459, 0.0173574/step Wall: 3.51401, 0.0212521/step, 0.000295168 hours remaining, 8204 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 650 437.7416 741.8148 357.5711 48.7247 -2627.3698 -245.8203 0.0000 0.0000 1124.6385 -162.6994 306.7446 -154.3821 -154.3653 306.7446 ENERGY: 651 435.3779 752.3852 357.9501 49.4616 -2628.5857 -246.1632 0.0000 0.0000 1116.6406 -162.9334 304.5632 -154.7100 -154.3422 304.5632 ENERGY: 652 440.8048 758.5878 358.5071 50.1032 -2629.0368 -247.6046 0.0000 0.0000 1106.1020 -162.5364 301.6888 -154.2028 -154.2711 301.6888 ENERGY: 653 449.6922 759.7671 359.1555 50.6356 -2629.3291 -250.0217 0.0000 0.0000 1098.1303 -161.9701 299.5145 -153.4634 -154.1766 299.5145 ENERGY: 654 453.6491 756.3703 359.7954 51.0470 -2629.8937 -252.9577 0.0000 0.0000 1100.0008 -161.9889 300.0247 -153.4852 -154.1427 300.0247 ENERGY: 655 451.3460 749.7278 360.3392 51.3156 -2631.0187 -255.7667 0.0000 0.0000 1111.4707 -162.5860 303.1531 -154.2592 -154.2121 303.1531 ENERGY: 656 449.2168 741.5750 360.7235 51.4058 -2632.8417 -257.8696 0.0000 0.0000 1124.7271 -163.0632 306.7688 -154.8679 -154.3307 306.7688 ENERGY: 657 452.1125 733.5129 360.9111 51.2764 -2635.2049 -258.9473 0.0000 0.0000 1133.3367 -163.0027 309.1171 -154.7690 -154.4096 309.1171 ENERGY: 658 457.4156 726.6633 360.9088 50.8982 -2637.5737 -258.8554 0.0000 0.0000 1137.8373 -162.7059 310.3446 -154.3706 -154.4144 310.3446 ENERGY: 659 459.4684 721.5961 360.7789 50.2688 -2639.2340 -257.5381 0.0000 0.0000 1142.0157 -162.6442 311.4842 -154.2988 -154.3780 311.4842 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 660 456.9720 718.4219 360.6298 49.4188 -2639.7200 -255.2223 0.0000 0.0000 1146.6317 -162.8680 312.7433 -154.6108 -154.3541 312.7433 ENERGY: 661 454.0728 716.9114 360.6115 48.4094 -2639.1628 -252.4798 0.0000 0.0000 1148.5622 -163.0753 313.2698 -154.8930 -154.3716 313.2698 ENERGY: 662 455.2826 716.5476 360.8772 47.3206 -2638.2726 -249.7401 0.0000 0.0000 1144.9966 -162.9881 312.2973 -154.7717 -154.4107 312.2973 ENERGY: 663 460.6634 716.5753 361.5337 46.2376 -2637.9604 -247.0336 0.0000 0.0000 1137.3558 -162.6281 310.2133 -154.2823 -154.4292 310.2133 ENERGY: 664 465.8292 716.3188 362.6175 45.2358 -2638.8683 -244.3146 0.0000 0.0000 1130.8699 -162.3118 308.4442 -153.8541 -154.4112 308.4442 ENERGY: 665 466.1855 715.7696 364.1017 44.3686 -2641.0750 -241.7150 0.0000 0.0000 1129.9960 -162.3686 308.2059 -153.9284 -154.3852 308.2059 ENERGY: 666 461.3725 715.9188 365.9239 43.6571 -2644.0347 -239.4492 0.0000 0.0000 1133.7941 -162.8175 309.2418 -154.5277 -154.3919 309.2418 ENERGY: 667 455.9111 718.2918 368.0023 43.0866 -2646.7393 -237.6658 0.0000 0.0000 1135.8255 -163.2877 309.7959 -155.1541 -154.4413 309.7959 ENERGY: 668 455.1002 723.7633 370.2253 42.6197 -2648.0905 -236.4917 0.0000 0.0000 1129.5788 -163.2948 308.0921 -155.1632 -154.4873 308.0921 ENERGY: 669 459.5095 731.5423 372.4523 42.2232 -2647.4427 -236.1860 0.0000 0.0000 1115.1615 -162.7399 304.1598 -154.4287 -154.4683 304.1598 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 670 463.6904 739.4213 374.5353 41.8934 -2645.0933 -236.9440 0.0000 0.0000 1100.3927 -162.1042 300.1316 -153.5924 -154.3817 300.1316 ENERGY: 671 461.4507 745.2800 376.3407 41.6626 -2642.2807 -238.5153 0.0000 0.0000 1094.0832 -161.9788 298.4107 -153.4369 -154.2900 298.4107 ENERGY: 672 452.8320 748.4048 377.7628 41.5796 -2640.4978 -240.4562 0.0000 0.0000 1097.9300 -162.4449 299.4599 -154.0643 -154.2592 299.4599 ENERGY: 673 444.9163 749.3954 378.7273 41.6783 -2640.6297 -242.5709 0.0000 0.0000 1105.5156 -162.9677 301.5289 -154.7593 -154.2961 301.5289 ENERGY: 674 444.4610 749.0800 379.1938 41.9548 -2642.5537 -244.8323 0.0000 0.0000 1109.7422 -162.9541 302.6817 -154.7344 -154.3429 302.6817 ENERGY: 675 449.9544 747.7494 379.1448 42.3621 -2645.3230 -247.1447 0.0000 0.0000 1110.7951 -162.4620 302.9689 -154.0698 -154.3493 302.9689 ENERGY: 676 452.7500 745.4365 378.5755 42.8229 -2647.6574 -249.3069 0.0000 0.0000 1115.1896 -162.1898 304.1674 -153.7001 -154.3281 304.1674 ENERGY: 677 447.1441 742.7341 377.5129 43.2502 -2648.4818 -251.1070 0.0000 0.0000 1126.3119 -162.6356 307.2011 -154.2912 -154.3348 307.2011 ENERGY: 678 438.0068 740.9137 376.0333 43.5661 -2647.3419 -252.4759 0.0000 0.0000 1137.9022 -163.3957 310.3623 -155.3059 -154.3920 310.3623 ENERGY: 679 436.1622 740.8328 374.2566 43.7135 -2644.6444 -253.5579 0.0000 0.0000 1139.6705 -163.5668 310.8446 -155.5384 -154.4512 310.8446 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 680 445.9832 741.8146 372.3195 43.6648 -2641.6124 -254.4849 0.0000 0.0000 1129.4703 -162.8449 308.0625 -154.5829 -154.4401 308.0625 ENERGY: 681 459.8164 742.0677 370.3629 43.4279 -2639.7857 -255.0996 0.0000 0.0000 1117.2484 -161.9620 304.7290 -153.4138 -154.3532 304.7290 ENERGY: 682 466.3454 740.3843 368.5363 43.0515 -2640.2081 -255.0457 0.0000 0.0000 1115.0805 -161.8558 304.1377 -153.2780 -154.2694 304.1377 ENERGY: 683 462.9554 737.3355 366.9930 42.6242 -2642.8907 -254.0938 0.0000 0.0000 1124.5031 -162.5733 306.7077 -154.2353 -154.2655 306.7077 ENERGY: 684 457.1167 734.9212 365.8751 42.2624 -2646.9357 -252.3184 0.0000 0.0000 1135.8180 -163.2606 309.7938 -155.1485 -154.3299 309.7938 ENERGY: 685 455.8002 735.1796 365.3066 42.0845 -2651.1190 -250.0007 0.0000 0.0000 1139.5344 -163.2144 310.8075 -155.0839 -154.3852 310.8075 ENERGY: 686 456.7863 738.9165 365.3885 42.1758 -2654.4739 -247.3891 0.0000 0.0000 1135.9252 -162.6707 309.8231 -154.3582 -154.3857 309.8231 ENERGY: 687 452.4669 745.4559 366.1769 42.5646 -2656.5988 -244.5363 0.0000 0.0000 1132.0564 -162.4144 308.7679 -154.0175 -154.3596 308.7679 ENERGY: 688 440.7017 753.4041 367.6447 43.2211 -2657.6904 -241.3774 0.0000 0.0000 1131.3097 -162.7866 308.5642 -154.5185 -154.3564 308.5642 ENERGY: 689 429.2188 761.4168 369.6625 44.0775 -2658.3766 -237.9911 0.0000 0.0000 1128.6832 -163.3089 307.8478 -155.2263 -154.3786 307.8478 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 690 428.5139 768.1513 372.0197 45.0527 -2659.3532 -234.7900 0.0000 0.0000 1117.1084 -163.2972 304.6908 -155.2260 -154.3887 304.6908 ENERGY: 691 441.4064 771.8741 374.4917 46.0703 -2660.9266 -232.3730 0.0000 0.0000 1096.8195 -162.6375 299.1570 -154.3581 -154.3538 299.1570 ENERGY: 692 460.2667 770.6598 376.8836 47.0668 -2662.7675 -231.0899 0.0000 0.0000 1077.1112 -161.8693 293.7816 -153.3374 -154.2802 293.7816 ENERGY: 693 474.0560 763.2927 379.0292 47.9900 -2664.0899 -230.8376 0.0000 0.0000 1068.9348 -161.6247 291.5515 -153.0071 -154.2122 291.5515 ENERGY: 694 477.5808 750.2760 380.7649 48.7954 -2664.0927 -231.3079 0.0000 0.0000 1075.9134 -162.0701 293.4549 -153.5893 -154.2065 293.4549 ENERGY: 695 474.3365 734.1939 381.9402 49.4440 -2662.3367 -232.2795 0.0000 0.0000 1091.9084 -162.7933 297.8175 -154.5353 -154.2781 297.8175 ENERGY: 696 471.3387 718.8395 382.4486 49.9041 -2658.9234 -233.6125 0.0000 0.0000 1106.8175 -163.1874 301.8840 -155.0418 -154.3794 301.8840 ENERGY: 697 471.6124 707.4877 382.2479 50.1536 -2654.4884 -235.0796 0.0000 0.0000 1115.0526 -163.0138 304.1301 -154.7969 -154.4432 304.1301 ENERGY: 698 471.6185 701.7091 381.3833 50.1806 -2650.0221 -236.3136 0.0000 0.0000 1118.8219 -162.6223 305.1582 -154.2697 -154.4469 305.1582 ENERGY: 699 466.1317 701.5264 379.9863 49.9869 -2646.5431 -236.9396 0.0000 0.0000 1123.2800 -162.5714 306.3741 -154.2014 -154.4326 306.3741 Info: Benchmark time: 1 CPUs 0.0175007 s/step 0.202554 days/ns 8204 kB memory TIMING: 700 CPU: 3.53546, 0.0174174/step Wall: 4.56216, 0.0209629/step, 0 hours remaining, 8204 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 700 455.4533 706.2410 378.2395 49.5938 -2644.7020 -236.7862 0.0000 0.0000 1128.9744 -162.9861 307.9273 -154.7548 -154.4517 307.9273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 700 WRITING COORDINATES TO RESTART FILE AT STEP 700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 700 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 700 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 700 WRITING VELOCITIES TO OUTPUT FILE AT STEP 700 ========================================== WallClock: 5.003963 CPUTime: 3.619450 Memory: 8204 kB