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 0 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 quench0.2.xst Info: XST FREQUENCY 100 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME quench0.2 Info: RESTART FILENAME quench0.2.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 1192661507 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 0 0 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 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 0.0000 -1268.8871 0.0000 -1260.3693 -1260.3693 0.0000 OPENING EXTENDED SYSTEM TRAJECTORY FILE ENERGY: 501 393.1505 697.1970 372.5636 37.7378 -2644.6827 -220.6531 0.0000 0.0000 89.8999 -1274.7871 24.5202 -1268.2360 -1260.8607 24.5202 ENERGY: 502 261.0436 638.4728 369.5515 35.8317 -2644.7130 -225.4004 0.0000 0.0000 279.6075 -1285.6064 76.2628 -1282.6631 -1262.2194 76.2628 ENERGY: 503 205.9743 562.2037 364.9743 32.9294 -2645.2383 -231.3607 0.0000 0.0000 421.2410 -1289.2762 114.8933 -1287.5608 -1263.7904 114.8933 ENERGY: 504 262.4854 487.6840 359.3947 29.3871 -2646.2191 -237.2665 0.0000 0.0000 461.2816 -1283.2528 125.8143 -1279.5362 -1264.7558 125.8143 ENERGY: 505 329.4914 427.9806 353.4557 25.6150 -2647.1572 -242.7171 0.0000 0.0000 476.5031 -1276.8286 129.9660 -1270.9719 -1265.1407 129.9660 ENERGY: 506 304.8115 390.5417 347.7842 22.0244 -2647.5977 -247.6257 0.0000 0.0000 551.2522 -1278.8094 150.3538 -1273.6008 -1265.7036 150.3538 ENERGY: 507 210.9129 380.2529 342.8832 18.9830 -2647.4191 -251.5991 0.0000 0.0000 659.2951 -1286.6911 179.8224 -1284.0896 -1266.9093 179.8224 ENERGY: 508 159.7768 398.9538 339.0555 16.7787 -2646.5967 -254.0980 0.0000 0.0000 695.5976 -1290.5324 189.7239 -1289.1989 -1268.3375 189.7239 ENERGY: 509 212.4726 441.2234 336.3955 15.5949 -2644.9748 -255.0923 0.0000 0.0000 608.8661 -1285.5145 166.0680 -1282.5109 -1269.2162 166.0680 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 510 310.4572 492.2489 334.8278 15.4983 -2642.5326 -255.3380 0.0000 0.0000 467.6183 -1277.2200 127.5427 -1271.4609 -1269.3302 127.5427 ENERGY: 511 351.4335 532.9187 334.1576 16.4411 -2639.8040 -255.9138 0.0000 0.0000 386.5113 -1274.2557 105.4208 -1267.5144 -1269.2001 105.4208 ENERGY: 512 305.3958 549.8176 334.1294 18.2767 -2637.7802 -257.4787 0.0000 0.0000 409.1650 -1278.4744 111.5996 -1273.1422 -1269.4382 111.5996 ENERGY: 513 235.9556 541.8283 334.4922 20.7826 -2637.2474 -259.9853 0.0000 0.0000 479.9883 -1284.1856 130.9166 -1280.7626 -1270.1309 130.9166 ENERGY: 514 219.3845 517.8886 335.0408 23.6869 -2638.2302 -263.0082 0.0000 0.0000 519.7326 -1285.5051 141.7568 -1282.5301 -1270.8828 141.7568 ENERGY: 515 265.2785 489.0496 335.6172 26.6945 -2640.1016 -266.1878 0.0000 0.0000 507.3582 -1282.2915 138.3817 -1278.2505 -1271.3287 138.3817 ENERGY: 516 319.1836 462.6555 336.0917 29.5123 -2642.1123 -269.3222 0.0000 0.0000 485.0626 -1278.9288 132.3006 -1273.7640 -1271.4894 132.3006 ENERGY: 517 326.7722 442.6693 336.3542 31.8776 -2643.7137 -272.1943 0.0000 0.0000 499.1732 -1279.0613 136.1493 -1273.9296 -1271.6727 136.1493 ENERGY: 518 285.2832 432.9554 336.3125 33.5886 -2644.5254 -274.4455 0.0000 0.0000 548.5009 -1282.3303 149.6034 -1278.2743 -1272.1245 149.6034 ENERGY: 519 238.5928 437.7437 335.8820 34.5300 -2644.3174 -275.6824 0.0000 0.0000 587.8897 -1285.3616 160.3466 -1282.3059 -1272.7894 160.3466 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 520 231.2348 457.7617 334.9761 34.6855 -2643.2140 -275.8096 0.0000 0.0000 575.2779 -1285.0876 156.9068 -1281.9379 -1273.3690 156.9068 ENERGY: 521 266.3749 486.4621 333.5145 34.1293 -2641.8493 -275.2709 0.0000 0.0000 515.1710 -1281.4684 140.5126 -1277.1149 -1273.5956 140.5126 ENERGY: 522 303.2015 511.7298 331.4506 33.0041 -2641.1044 -274.8750 0.0000 0.0000 458.9240 -1277.6695 125.1713 -1272.0534 -1273.4887 125.1713 ENERGY: 523 296.4615 522.9813 328.8115 31.4950 -2641.5311 -275.2471 0.0000 0.0000 459.6613 -1277.3677 125.3724 -1271.6545 -1273.3643 125.3724 ENERGY: 524 244.1800 517.5705 325.7301 29.8060 -2643.0050 -276.3834 0.0000 0.0000 520.9844 -1281.1174 142.0983 -1276.6600 -1273.5534 142.0983 ENERGY: 525 195.7652 500.7770 322.4468 28.1392 -2644.9317 -277.7771 0.0000 0.0000 590.2605 -1285.3203 160.9933 -1282.2730 -1274.0728 160.9933 ENERGY: 526 204.6886 480.1021 319.2708 26.6749 -2646.7027 -278.9137 0.0000 0.0000 609.3201 -1285.5599 166.1918 -1282.5999 -1274.5850 166.1918 ENERGY: 527 268.8434 460.0614 316.5201 25.5565 -2647.9170 -279.5972 0.0000 0.0000 575.0775 -1281.4552 156.8521 -1277.1256 -1274.7475 156.8521 ENERGY: 528 325.3513 442.1934 314.4663 24.8769 -2648.3101 -279.8598 0.0000 0.0000 543.6783 -1277.6036 148.2880 -1271.9766 -1274.6127 148.2880 ENERGY: 529 315.0416 428.6328 313.2776 24.6695 -2647.7188 -279.6553 0.0000 0.0000 567.0115 -1278.7412 154.6521 -1273.4690 -1274.6094 154.6521 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 530 250.4297 423.8043 312.9879 24.9053 -2646.2492 -278.7547 0.0000 0.0000 628.8349 -1284.0418 171.5144 -1280.5118 -1275.0479 171.5144 ENERGY: 531 206.2761 431.4822 313.4926 25.5000 -2644.4405 -276.9920 0.0000 0.0000 657.2162 -1287.4654 179.2554 -1285.0640 -1275.7091 179.2554 ENERGY: 532 235.2399 450.1715 314.5742 26.3319 -2643.0968 -274.6221 0.0000 0.0000 606.8295 -1284.5720 165.5125 -1281.2115 -1276.0382 165.5125 ENERGY: 533 303.4539 472.2693 315.9453 27.2670 -2642.8412 -272.3622 0.0000 0.0000 518.1089 -1278.1590 141.3140 -1272.6765 -1275.7840 141.3140 ENERGY: 534 326.6519 488.8086 317.3077 28.1841 -2643.7960 -270.9194 0.0000 0.0000 478.2401 -1275.5231 130.4398 -1269.1759 -1275.3317 130.4398 ENERGY: 535 270.8668 495.5007 318.4189 28.9908 -2645.6638 -270.4555 0.0000 0.0000 522.4466 -1279.8956 142.4971 -1275.0130 -1275.2918 142.4971 ENERGY: 536 198.1732 494.2349 319.1514 29.6259 -2648.0376 -270.5947 0.0000 0.0000 591.2286 -1286.2183 161.2573 -1283.4474 -1275.7902 161.2573 ENERGY: 537 196.6188 489.1249 319.5028 30.0536 -2650.5912 -270.8773 0.0000 0.0000 599.2862 -1286.8823 163.4550 -1284.3370 -1276.3122 163.4550 ENERGY: 538 273.4743 481.9676 319.5670 30.2591 -2653.0389 -271.1076 0.0000 0.0000 537.9270 -1280.9515 146.7193 -1276.4309 -1276.3149 146.7193 ENERGY: 539 341.9879 472.0416 319.4886 30.2487 -2655.0891 -271.3286 0.0000 0.0000 487.0650 -1275.5859 132.8468 -1269.2691 -1275.8963 132.8468 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 540 322.7394 459.8308 319.4173 30.0521 -2656.6079 -271.5280 0.0000 0.0000 518.6048 -1277.4915 141.4492 -1271.7901 -1275.6952 141.4492 ENERGY: 541 239.1301 449.7625 319.4675 29.7212 -2657.8239 -271.4155 0.0000 0.0000 606.5170 -1284.6411 165.4272 -1281.2981 -1276.1151 165.4272 ENERGY: 542 189.7275 448.1362 319.6923 29.3252 -2659.2042 -270.6248 0.0000 0.0000 654.3539 -1288.5940 178.4747 -1286.5522 -1276.8138 178.4747 ENERGY: 543 229.9924 457.7824 320.0802 28.9418 -2661.0138 -269.2223 0.0000 0.0000 608.6998 -1284.7394 166.0226 -1281.4126 -1277.1016 166.0226 ENERGY: 544 307.6484 474.9632 320.5754 28.6450 -2663.0574 -267.8821 0.0000 0.0000 521.2854 -1277.8221 142.1803 -1272.2017 -1276.7613 142.1803 ENERGY: 545 329.0271 492.0210 321.1027 28.4899 -2664.9246 -267.3184 0.0000 0.0000 485.6223 -1275.9801 132.4533 -1269.7591 -1276.2856 132.4533 ENERGY: 546 272.2520 503.1461 321.5970 28.5010 -2666.4147 -267.5379 0.0000 0.0000 527.5755 -1280.8811 143.8960 -1276.3042 -1276.2576 143.8960 ENERGY: 547 209.2869 507.3952 322.0252 28.6646 -2667.6166 -267.8782 0.0000 0.0000 581.9725 -1286.1504 158.7327 -1283.3394 -1276.6737 158.7327 ENERGY: 548 215.4590 506.5337 322.3945 28.9253 -2668.6208 -267.7220 0.0000 0.0000 577.5415 -1285.4887 157.5242 -1282.4660 -1277.0107 157.5242 ENERGY: 549 280.8455 501.1960 322.7396 29.1895 -2669.3266 -266.9834 0.0000 0.0000 522.2798 -1280.0595 142.4516 -1275.2313 -1276.8877 142.4516 Info: Initial time: 1 CPUs 0.0178112 s/step 0.206148 days/ns 7996 kB memory TIMING: 550 CPU: 0.905861, 0.0175973/step Wall: 1.17065, 0.0211102/step, 0.000879592 hours remaining, 7996 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 550 327.1742 490.3469 323.1025 29.3449 -2669.6196 -265.9580 0.0000 0.0000 489.0982 -1276.5110 133.4013 -1270.4940 -1276.5045 133.4013 ENERGY: 551 301.6873 474.6095 323.5183 29.2948 -2669.6258 -264.8434 0.0000 0.0000 526.4991 -1278.8601 143.6024 -1273.6092 -1276.3716 143.6024 ENERGY: 552 233.7322 459.0497 324.0043 28.9918 -2669.6503 -263.5077 0.0000 0.0000 603.1492 -1284.2308 164.5087 -1280.7471 -1276.7095 164.5087 ENERGY: 553 194.9951 451.2706 324.5507 28.4547 -2669.9024 -261.7381 0.0000 0.0000 645.6134 -1286.7560 176.0908 -1284.0954 -1277.2236 176.0908 ENERGY: 554 218.8444 455.8287 325.1193 27.7616 -2670.4020 -259.6469 0.0000 0.0000 618.2851 -1284.2098 168.6370 -1280.6938 -1277.4591 168.6370 ENERGY: 555 270.8749 470.3329 325.6530 27.0248 -2671.1435 -257.7746 0.0000 0.0000 555.2127 -1279.8198 151.4340 -1274.8450 -1277.2832 151.4340 ENERGY: 556 293.9217 487.2918 326.0909 26.3615 -2672.2131 -256.7024 0.0000 0.0000 517.0964 -1278.1533 141.0378 -1272.6315 -1276.9686 141.0378 ENERGY: 557 269.4506 499.9540 326.3882 25.8692 -2673.6630 -256.5473 0.0000 0.0000 528.2081 -1280.3402 144.0685 -1275.5556 -1276.8571 144.0685 ENERGY: 558 230.8255 506.3302 326.5348 25.6103 -2675.3158 -256.9387 0.0000 0.0000 559.4336 -1283.5201 152.5852 -1279.8045 -1277.0157 152.5852 ENERGY: 559 222.9604 507.9386 326.5607 25.6047 -2676.7997 -257.4526 0.0000 0.0000 566.9554 -1284.2325 154.6368 -1280.7650 -1277.2203 154.6368 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 560 255.2011 505.8309 326.5253 25.8334 -2677.8273 -257.9364 0.0000 0.0000 540.5168 -1281.8562 147.4257 -1277.6061 -1277.2176 147.4257 ENERGY: 561 293.3958 499.0929 326.4960 26.2535 -2678.4161 -258.4486 0.0000 0.0000 512.6362 -1278.9903 139.8213 -1273.7888 -1276.9925 139.8213 ENERGY: 562 295.7011 487.4168 326.5244 26.8178 -2678.8140 -259.0245 0.0000 0.0000 522.5938 -1278.7845 142.5372 -1273.5081 -1276.7924 142.5372 ENERGY: 563 256.0767 474.1797 326.6327 27.4841 -2679.2633 -259.5263 0.0000 0.0000 572.6552 -1281.7613 156.1914 -1277.4604 -1276.8814 156.1914 ENERGY: 564 212.4894 465.7621 326.8081 28.2104 -2679.8720 -259.7056 0.0000 0.0000 621.1930 -1285.1145 169.4301 -1281.9103 -1277.2547 169.4301 ENERGY: 565 209.7673 467.0054 327.0118 28.9433 -2680.6361 -259.4600 0.0000 0.0000 621.9764 -1285.3919 169.6438 -1282.2651 -1277.6103 169.6438 ENERGY: 566 252.7216 477.0822 327.1901 29.6092 -2681.4692 -258.9974 0.0000 0.0000 571.7377 -1282.1257 155.9412 -1277.9058 -1277.6410 155.9412 ENERGY: 567 298.7446 490.0001 327.2912 30.1183 -2682.1692 -258.6001 0.0000 0.0000 516.0537 -1278.5615 140.7534 -1273.1571 -1277.3510 140.7534 ENERGY: 568 301.0326 499.3039 327.2757 30.3785 -2682.3843 -258.2435 0.0000 0.0000 504.2632 -1278.3739 137.5376 -1272.9130 -1277.0565 137.5376 ENERGY: 569 258.8720 502.2411 327.1162 30.3161 -2681.6759 -257.5964 0.0000 0.0000 539.0561 -1281.6708 147.0273 -1277.3154 -1277.0540 147.0273 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 570 219.7346 499.5750 326.7935 29.8941 -2679.7200 -256.3765 0.0000 0.0000 575.3932 -1284.7061 156.9382 -1281.3712 -1277.2996 156.9382 ENERGY: 571 227.4770 492.3047 326.2965 29.1238 -2676.5318 -254.6252 0.0000 0.0000 572.0325 -1283.9224 156.0216 -1280.3388 -1277.4542 156.0216 ENERGY: 572 271.8362 479.8206 325.6313 28.0654 -2672.5491 -252.6865 0.0000 0.0000 539.7946 -1280.0875 147.2287 -1275.2396 -1277.2760 147.2287 ENERGY: 573 297.8207 461.8079 324.8379 26.8214 -2668.5027 -250.9494 0.0000 0.0000 530.4310 -1277.7331 144.6748 -1272.1074 -1276.9339 144.6748 ENERGY: 574 268.9413 441.3857 323.9919 25.5226 -2665.1471 -249.5677 0.0000 0.0000 574.8082 -1280.0651 156.7787 -1275.2062 -1276.8554 156.7787 ENERGY: 575 213.6475 425.1934 323.1802 24.3081 -2663.0119 -248.4326 0.0000 0.0000 640.1879 -1284.9273 174.6110 -1281.6605 -1277.2359 174.6110 ENERGY: 576 197.1941 419.3613 322.4637 23.3040 -2662.2817 -247.4283 0.0000 0.0000 660.5512 -1286.8356 180.1650 -1284.1705 -1277.7662 180.1650 ENERGY: 577 245.7587 424.9330 321.8568 22.6060 -2662.7720 -246.6859 0.0000 0.0000 610.9999 -1283.3035 166.6499 -1279.4358 -1277.9415 166.6499 ENERGY: 578 311.0115 437.2940 321.3337 22.2718 -2663.9553 -246.5410 0.0000 0.0000 540.4659 -1278.1194 147.4118 -1272.5135 -1277.6309 147.4118 ENERGY: 579 322.1078 450.2122 320.8495 22.3260 -2665.1204 -247.2305 0.0000 0.0000 519.6596 -1277.1958 141.7369 -1271.2843 -1277.2277 141.7369 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 580 268.1590 460.3738 320.3587 22.7689 -2665.7534 -248.6653 0.0000 0.0000 561.2328 -1281.5254 153.0760 -1277.0685 -1277.1861 153.0760 ENERGY: 581 212.3930 467.9868 319.8336 23.5809 -2665.9351 -250.5130 0.0000 0.0000 606.8436 -1285.8102 165.5163 -1282.8002 -1277.4842 165.5163 ENERGY: 582 217.7902 473.5680 319.2729 24.7181 -2666.3825 -252.4759 0.0000 0.0000 598.7173 -1284.7919 163.2999 -1281.4656 -1277.6680 163.2999 ENERGY: 583 272.3524 475.3463 318.6943 26.1026 -2668.0207 -254.4621 0.0000 0.0000 550.2672 -1279.7200 150.0851 -1274.7236 -1277.4262 150.0851 ENERGY: 584 305.2905 470.7351 318.1262 27.6201 -2671.4233 -256.4730 0.0000 0.0000 529.2383 -1276.8862 144.3495 -1270.9543 -1276.9963 144.3495 ENERGY: 585 274.6968 460.2312 317.6039 29.1275 -2676.5413 -258.3374 0.0000 0.0000 573.3271 -1279.8922 156.3747 -1274.9543 -1276.8913 156.3747 ENERGY: 586 218.6570 448.9988 317.1708 30.4724 -2682.7665 -259.6457 0.0000 0.0000 641.8906 -1285.2225 175.0754 -1282.0387 -1277.2768 175.0754 ENERGY: 587 207.3474 443.7776 316.8677 31.5186 -2689.0884 -260.0537 0.0000 0.0000 663.0225 -1286.6085 180.8391 -1283.8597 -1277.7638 180.8391 ENERGY: 588 256.8500 447.7770 316.7133 32.1716 -2694.2812 -259.6481 0.0000 0.0000 617.7651 -1282.6524 168.4951 -1278.5651 -1277.8695 168.4951 ENERGY: 589 310.9505 458.4724 316.6887 32.3978 -2697.2723 -258.8728 0.0000 0.0000 559.3838 -1278.2519 152.5717 -1272.6896 -1277.5692 152.5717 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 590 309.9946 470.3332 316.7383 32.2296 -2697.6432 -258.0237 0.0000 0.0000 547.9782 -1278.3931 149.4608 -1272.8804 -1277.2688 149.4608 ENERGY: 591 259.6233 479.4516 316.7824 31.7536 -2695.8666 -256.9389 0.0000 0.0000 582.8591 -1282.3354 158.9746 -1278.1501 -1277.2864 158.9746 ENERGY: 592 218.8188 485.2982 316.7314 31.0850 -2692.9924 -255.2659 0.0000 0.0000 611.2340 -1285.0908 166.7138 -1281.8466 -1277.5079 166.7138 ENERGY: 593 229.0205 488.4334 316.5136 30.3364 -2690.0344 -252.9287 0.0000 0.0000 595.0269 -1283.6322 162.2933 -1279.9276 -1277.5867 162.2933 ENERGY: 594 271.4879 487.7087 316.1028 29.5949 -2687.5840 -250.2373 0.0000 0.0000 552.8988 -1280.0282 150.8029 -1275.1418 -1277.3789 150.8029 ENERGY: 595 296.1650 480.7439 315.5195 28.9158 -2685.8351 -247.5662 0.0000 0.0000 533.6293 -1278.4279 145.5471 -1273.0122 -1277.0944 145.5471 ENERGY: 596 279.2731 467.2488 314.8255 28.3359 -2684.7272 -245.0335 0.0000 0.0000 559.7851 -1280.2922 152.6811 -1275.4839 -1277.0329 152.6811 ENERGY: 597 243.4818 451.2451 314.0975 27.8926 -2683.9661 -242.5715 0.0000 0.0000 606.4744 -1283.3463 165.4156 -1279.5285 -1277.2665 165.4156 ENERGY: 598 226.9526 439.2949 313.4006 27.6330 -2683.0645 -240.2521 0.0000 0.0000 631.5130 -1284.5225 172.2449 -1281.0652 -1277.5927 172.2449 ENERGY: 599 242.5485 436.0501 312.7776 27.6069 -2681.6187 -238.4224 0.0000 0.0000 618.0085 -1283.0496 168.5615 -1279.0760 -1277.7565 168.5615 Info: Initial time: 1 CPUs 0.0190368 s/step 0.220333 days/ns 8160 kB memory TIMING: 600 CPU: 1.79973, 0.0178773/step Wall: 2.28808, 0.0223486/step, 0.000620794 hours remaining, 8160 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 600 268.9616 441.2921 312.2568 27.8484 -2679.6745 -237.4691 0.0000 0.0000 586.0409 -1280.7437 159.8424 -1275.9894 -1277.6802 159.8424 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: 601 276.0904 451.2009 311.8718 28.3583 -2677.7900 -237.5045 0.0000 0.0000 567.8444 -1279.9286 154.8793 -1274.9049 -1277.5001 154.8793 ENERGY: 602 255.6500 462.2052 311.6658 29.0950 -2676.6765 -238.2900 0.0000 0.0000 575.0940 -1281.2564 156.8566 -1276.6889 -1277.4111 156.8566 ENERGY: 603 228.6347 473.1756 311.6802 29.9769 -2676.7489 -239.4286 0.0000 0.0000 589.4799 -1283.2303 160.7804 -1279.3397 -1277.4783 160.7804 ENERGY: 604 224.4110 483.9807 311.9324 30.8937 -2677.9598 -240.6207 0.0000 0.0000 583.6786 -1283.6841 159.1981 -1279.9626 -1277.5836 159.1981 ENERGY: 605 251.1345 492.8317 312.4089 31.7224 -2679.9408 -241.7475 0.0000 0.0000 551.6635 -1281.9274 150.4660 -1277.6321 -1277.5534 150.4660 ENERGY: 606 285.7790 496.1459 313.0788 32.3456 -2682.2112 -242.7741 0.0000 0.0000 518.0537 -1279.5823 141.2989 -1274.5081 -1277.3552 141.2989 ENERGY: 607 295.4368 491.5273 313.9122 32.6708 -2684.3054 -243.6111 0.0000 0.0000 515.2907 -1279.0788 140.5453 -1273.8285 -1277.1579 140.5453 ENERGY: 608 270.5225 480.7168 314.8840 32.6500 -2685.8594 -244.1003 0.0000 0.0000 550.0822 -1281.1042 150.0347 -1276.5105 -1277.1699 150.0347 ENERGY: 609 235.4781 469.1787 315.9624 32.2894 -2686.6946 -244.1849 0.0000 0.0000 594.2472 -1283.7238 162.0806 -1279.9784 -1277.4152 162.0806 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 610 223.8538 462.3782 317.0920 31.6436 -2686.8507 -244.0401 0.0000 0.0000 611.6017 -1284.3215 166.8141 -1280.7523 -1277.6888 166.8141 ENERGY: 611 242.9929 462.2071 318.1872 30.7991 -2686.5124 -243.9692 0.0000 0.0000 593.8945 -1282.4008 161.9844 -1278.1779 -1277.7570 161.9844 ENERGY: 612 266.5892 466.8235 319.1458 29.8542 -2685.8504 -244.1610 0.0000 0.0000 567.4316 -1280.1672 154.7667 -1275.2001 -1277.5963 154.7667 ENERGY: 613 264.2895 473.5014 319.8788 28.9016 -2684.9010 -244.5131 0.0000 0.0000 562.7031 -1280.1397 153.4770 -1275.1762 -1277.4093 153.4770 ENERGY: 614 236.6453 481.0342 320.3383 28.0157 -2683.6088 -244.7118 0.0000 0.0000 579.9494 -1282.3378 158.1809 -1278.1276 -1277.3962 158.1809 ENERGY: 615 216.2119 489.1938 320.5301 27.2454 -2682.0030 -244.5069 0.0000 0.0000 589.1725 -1284.1562 160.6965 -1280.5740 -1277.5331 160.6965 ENERGY: 616 231.4123 496.4480 320.5097 26.6158 -2680.3243 -243.8717 0.0000 0.0000 566.0047 -1283.2056 154.3775 -1279.3227 -1277.5994 154.3775 ENERGY: 617 271.8813 499.2245 320.3649 26.1374 -2678.9628 -242.9035 0.0000 0.0000 524.1063 -1280.1518 142.9498 -1275.2563 -1277.4381 142.9498 ENERGY: 618 296.0168 494.1906 320.1961 25.8182 -2678.2565 -241.6721 0.0000 0.0000 505.4104 -1278.2964 137.8505 -1272.7752 -1277.1672 137.8505 ENERGY: 619 276.5678 481.4958 320.0981 25.6687 -2678.3479 -240.2605 0.0000 0.0000 534.8070 -1279.9711 145.8684 -1274.9906 -1277.0801 145.8684 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 620 234.0993 465.6388 320.1475 25.7002 -2679.2163 -238.9161 0.0000 0.0000 588.9311 -1283.6157 160.6307 -1279.8300 -1277.3085 160.6307 ENERGY: 621 216.4013 452.8481 320.3972 25.9154 -2680.7914 -238.0477 0.0000 0.0000 618.0435 -1285.2337 168.5711 -1281.9733 -1277.6396 168.5711 ENERGY: 622 243.3898 447.1964 320.8756 26.2967 -2682.9758 -238.0145 0.0000 0.0000 600.2121 -1283.0197 163.7076 -1279.0179 -1277.7356 163.7076 ENERGY: 623 282.4237 448.7971 321.5831 26.7989 -2685.5778 -238.9264 0.0000 0.0000 565.1925 -1279.7090 154.1560 -1274.6079 -1277.5280 154.1560 ENERGY: 624 287.1119 455.2441 322.4876 27.3539 -2688.3214 -240.6102 0.0000 0.0000 557.3488 -1279.3853 152.0166 -1274.1826 -1277.3011 152.0166 ENERGY: 625 254.6291 464.2064 323.5207 27.8867 -2691.0220 -242.6941 0.0000 0.0000 581.1050 -1282.3681 158.4961 -1278.1658 -1277.3380 158.4961 ENERGY: 626 229.5837 474.3171 324.5826 28.3341 -2693.7344 -244.7381 0.0000 0.0000 596.9506 -1284.7044 162.8180 -1281.2881 -1277.5644 162.8180 ENERGY: 627 247.4947 483.9482 325.5548 28.6578 -2696.6414 -246.3535 0.0000 0.0000 574.1510 -1283.1885 156.5994 -1279.2756 -1277.6467 156.5994 ENERGY: 628 288.9810 490.1226 326.3173 28.8458 -2699.7773 -247.2720 0.0000 0.0000 533.2299 -1279.5526 145.4382 -1274.4340 -1277.4284 145.4382 ENERGY: 629 303.8405 489.6191 326.7746 28.9070 -2702.9103 -247.3689 0.0000 0.0000 522.8329 -1278.3050 142.6024 -1272.7695 -1277.1403 142.6024 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 630 274.3087 481.6106 326.8796 28.8646 -2705.6870 -246.6843 0.0000 0.0000 559.7310 -1280.9767 152.6664 -1276.3221 -1277.1165 152.6664 ENERGY: 631 236.2375 469.1041 326.6440 28.7496 -2707.7980 -245.4182 0.0000 0.0000 608.2071 -1284.2739 165.8882 -1280.7032 -1277.3831 165.8882 ENERGY: 632 232.7344 457.3356 326.1166 28.5926 -2708.9665 -243.8340 0.0000 0.0000 623.6131 -1284.4082 170.0902 -1280.8672 -1277.6433 170.0902 ENERGY: 633 262.1241 450.3009 325.3530 28.4151 -2708.8895 -242.1844 0.0000 0.0000 603.1021 -1281.7787 164.4958 -1277.3505 -1277.6553 164.4958 ENERGY: 634 285.5670 448.6457 324.4030 28.2242 -2707.3861 -240.7047 0.0000 0.0000 581.2341 -1280.0168 158.5313 -1274.9959 -1277.5040 158.5313 ENERGY: 635 278.8691 450.7170 323.3133 28.0163 -2704.6938 -239.4965 0.0000 0.0000 582.2018 -1281.0727 158.7953 -1276.4034 -1277.4364 158.7953 ENERGY: 636 258.7469 455.0572 322.1295 27.7877 -2701.5108 -238.4247 0.0000 0.0000 593.1782 -1283.0359 161.7891 -1279.0271 -1277.5184 161.7891 ENERGY: 637 254.5809 461.2721 320.8900 27.5438 -2698.6248 -237.2660 0.0000 0.0000 588.4382 -1283.1657 160.4962 -1279.2149 -1277.5833 160.4962 ENERGY: 638 269.7523 468.6108 319.6262 27.3021 -2696.4840 -235.9311 0.0000 0.0000 565.6394 -1281.4843 154.2779 -1276.9939 -1277.4878 154.2779 ENERGY: 639 282.6839 474.5446 318.3577 27.0884 -2695.1173 -234.5087 0.0000 0.0000 546.7307 -1280.2207 149.1205 -1275.3296 -1277.2952 149.1205 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 640 278.1490 475.5935 317.0937 26.9292 -2694.3455 -233.1750 0.0000 0.0000 549.1531 -1280.6019 149.7813 -1275.8523 -1277.1643 149.7813 ENERGY: 641 263.0330 469.9629 315.8462 26.8457 -2693.9173 -232.1261 0.0000 0.0000 568.6653 -1281.6903 155.1032 -1277.3098 -1277.1556 155.1032 ENERGY: 642 251.5210 459.3824 314.6454 26.8510 -2693.4779 -231.5493 0.0000 0.0000 590.3854 -1282.2420 161.0273 -1278.0434 -1277.2169 161.0273 ENERGY: 643 247.9161 448.1577 313.5436 26.9500 -2692.6541 -231.5914 0.0000 0.0000 605.3986 -1282.2795 165.1222 -1278.0840 -1277.2977 165.1222 ENERGY: 644 249.3120 440.2567 312.5975 27.1396 -2691.3646 -232.3220 0.0000 0.0000 612.0377 -1282.3430 166.9330 -1278.1543 -1277.3916 166.9330 ENERGY: 645 255.0728 437.2583 311.8435 27.4104 -2690.0170 -233.6538 0.0000 0.0000 609.8060 -1282.2797 166.3243 -1278.0555 -1277.4734 166.3243 ENERGY: 646 264.2456 438.8659 311.2894 27.7504 -2689.2643 -235.3110 0.0000 0.0000 600.6884 -1281.7357 163.8375 -1277.3208 -1277.4900 163.8375 ENERGY: 647 269.0255 444.6995 310.9201 28.1480 -2689.5157 -236.9186 0.0000 0.0000 592.4018 -1281.2395 161.5773 -1276.6579 -1277.4417 161.5773 ENERGY: 648 261.9701 454.8562 310.7048 28.5918 -2690.6908 -238.1532 0.0000 0.0000 591.0811 -1281.6399 161.2171 -1277.2003 -1277.4029 161.2171 ENERGY: 649 249.4029 468.6430 310.5981 29.0661 -2692.3866 -238.8642 0.0000 0.0000 590.9791 -1282.5616 161.1893 -1278.4472 -1277.4176 161.1893 Info: Initial time: 1 CPUs 0.0183877 s/step 0.212821 days/ns 8240 kB memory TIMING: 650 CPU: 2.69559, 0.0179173/step Wall: 3.37452, 0.0217289/step, 0.00030179 hours remaining, 8240 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 650 247.0930 483.3412 310.5428 29.5498 -2694.1720 -239.1108 0.0000 0.0000 580.2030 -1282.5529 158.2501 -1278.4590 -1277.4170 158.2501 ENERGY: 651 258.7323 494.8669 310.4759 30.0176 -2695.7113 -239.1167 0.0000 0.0000 559.5480 -1281.1873 152.6165 -1276.6581 -1277.3131 152.6165 ENERGY: 652 267.7826 500.0160 310.3348 30.4428 -2696.7852 -239.1337 0.0000 0.0000 547.2814 -1280.0614 149.2707 -1275.1643 -1277.1581 149.2707 ENERGY: 653 258.8733 498.2813 310.0722 30.7994 -2697.3836 -239.3087 0.0000 0.0000 557.8436 -1280.8224 152.1516 -1276.1693 -1277.1235 152.1516 ENERGY: 654 241.6020 491.6775 309.6789 31.0596 -2697.7976 -239.6539 0.0000 0.0000 580.7028 -1282.7307 158.3864 -1278.6909 -1277.2856 158.3864 ENERGY: 655 241.1614 482.9760 309.1955 31.1904 -2698.5006 -240.0778 0.0000 0.0000 590.6910 -1283.3640 161.1107 -1279.5092 -1277.4981 161.1107 ENERGY: 656 264.5027 474.1816 308.6977 31.1556 -2699.8070 -240.4128 0.0000 0.0000 579.8304 -1281.8518 158.1485 -1277.4713 -1277.5573 158.1485 ENERGY: 657 287.7219 466.5441 308.2674 30.9243 -2701.6029 -240.3955 0.0000 0.0000 568.3198 -1280.2209 155.0090 -1275.2836 -1277.4522 155.0090 ENERGY: 658 284.8392 461.4864 307.9646 30.4850 -2703.4209 -239.6811 0.0000 0.0000 577.5460 -1280.7808 157.5254 -1276.0274 -1277.3710 157.5254 ENERGY: 659 261.6202 460.7593 307.8109 29.8555 -2704.7567 -238.0326 0.0000 0.0000 599.7917 -1282.9517 163.5929 -1278.9308 -1277.4434 163.5929 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 660 248.7140 465.2643 307.7858 29.0856 -2705.3180 -235.5842 0.0000 0.0000 606.1359 -1283.9167 165.3233 -1280.2368 -1277.5636 165.3233 ENERGY: 661 261.9430 473.8390 307.8409 28.2507 -2705.0888 -232.8305 0.0000 0.0000 583.6948 -1282.3510 159.2025 -1278.1725 -1277.5359 159.2025 ENERGY: 662 282.4125 483.4566 307.9252 27.4390 -2704.3182 -230.2574 0.0000 0.0000 553.1323 -1280.2099 150.8666 -1275.3357 -1277.3481 150.8666 ENERGY: 663 283.0385 490.7276 308.0047 26.7340 -2703.4571 -228.1216 0.0000 0.0000 542.9350 -1280.1389 148.0853 -1275.2460 -1277.2025 148.0853 ENERGY: 664 265.3828 493.4014 308.0693 26.1964 -2702.9694 -226.5820 0.0000 0.0000 554.5260 -1281.9755 151.2467 -1277.6852 -1277.2598 151.2467 ENERGY: 665 256.6223 490.9010 308.1363 25.8538 -2703.0329 -225.7903 0.0000 0.0000 564.2616 -1283.0482 153.9021 -1279.0960 -1277.4292 153.9021 ENERGY: 666 271.0426 483.9754 308.2477 25.6995 -2703.2932 -225.8538 0.0000 0.0000 558.2871 -1281.8946 152.2726 -1277.5357 -1277.4983 152.2726 ENERGY: 667 289.4794 474.1819 308.4516 25.7010 -2702.9234 -226.7751 0.0000 0.0000 551.6123 -1280.2722 150.4520 -1275.3527 -1277.4200 150.4520 ENERGY: 668 285.3050 463.6928 308.7836 25.8144 -2701.0569 -228.4144 0.0000 0.0000 565.2281 -1280.6473 154.1657 -1275.8408 -1277.3551 154.1657 ENERGY: 669 260.7389 455.2022 309.2661 25.9979 -2697.3350 -230.5256 0.0000 0.0000 593.9579 -1282.6975 162.0017 -1278.5768 -1277.4248 162.0017 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 670 243.1356 451.3943 309.9109 26.2177 -2692.1665 -232.8370 0.0000 0.0000 610.5826 -1283.7624 166.5361 -1280.0155 -1277.5335 166.5361 ENERGY: 671 247.4081 453.9715 310.7094 26.4424 -2686.5060 -235.0983 0.0000 0.0000 600.4928 -1282.5802 163.7841 -1278.4678 -1277.5119 163.7841 ENERGY: 672 257.9898 462.8684 311.6072 26.6352 -2681.3652 -237.1078 0.0000 0.0000 578.3901 -1280.9823 157.7556 -1276.3629 -1277.3676 157.7556 ENERGY: 673 254.7703 476.1333 312.4956 26.7537 -2677.4366 -238.7785 0.0000 0.0000 564.8953 -1281.1668 154.0749 -1276.6238 -1277.2794 154.0749 ENERGY: 674 243.9923 490.4410 313.2398 26.7607 -2674.9768 -240.1600 0.0000 0.0000 558.1781 -1282.5249 152.2428 -1278.4375 -1277.3434 152.2428 ENERGY: 675 248.5027 502.0297 313.7212 26.6371 -2673.8142 -241.3418 0.0000 0.0000 541.6510 -1282.6144 147.7351 -1278.5516 -1277.4338 147.7351 ENERGY: 676 271.6253 507.8601 313.8663 26.3880 -2673.3718 -242.4008 0.0000 0.0000 515.1698 -1280.8631 140.5123 -1276.2064 -1277.3855 140.5123 ENERGY: 677 288.4169 506.5878 313.6627 26.0384 -2672.8333 -243.4720 0.0000 0.0000 502.0326 -1279.5668 136.9291 -1274.4659 -1277.2372 136.9291 ENERGY: 678 278.9722 498.8455 313.1690 25.6241 -2671.5844 -244.7462 0.0000 0.0000 519.0868 -1280.6330 141.5807 -1275.8759 -1277.1846 141.5807 ENERGY: 679 256.6215 486.7565 312.5060 25.1860 -2669.6991 -246.2972 0.0000 0.0000 552.1827 -1282.7436 150.6076 -1278.6828 -1277.2987 150.6076 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 680 249.5956 473.1569 311.8196 24.7713 -2667.9860 -247.9617 0.0000 0.0000 573.4689 -1283.1354 156.4134 -1279.2053 -1277.4174 156.4134 ENERGY: 681 261.4157 461.0372 311.2493 24.4375 -2667.4681 -249.4632 0.0000 0.0000 577.2558 -1281.5359 157.4463 -1277.0809 -1277.3731 157.4463 ENERGY: 682 266.9338 453.2134 310.9109 24.2509 -2668.7605 -250.6107 0.0000 0.0000 583.4911 -1280.5711 159.1469 -1275.8065 -1277.2418 159.1469 ENERGY: 683 250.3598 451.8424 310.8967 24.2733 -2671.8415 -251.3314 0.0000 0.0000 603.8509 -1281.9498 164.7001 -1277.6542 -1277.2407 164.7001 ENERGY: 684 230.5504 457.6071 311.2682 24.5449 -2676.2016 -251.5823 0.0000 0.0000 619.9312 -1283.8821 169.0860 -1280.2356 -1277.4141 169.0860 ENERGY: 685 235.9337 469.0337 312.0434 25.0701 -2681.0068 -251.3562 0.0000 0.0000 606.7572 -1283.5249 165.4927 -1279.7606 -1277.5569 165.4927 ENERGY: 686 263.5054 482.7203 313.1927 25.8156 -2685.1829 -250.7840 0.0000 0.0000 569.6896 -1281.0433 155.3826 -1276.4498 -1277.4934 155.3826 ENERGY: 687 280.3004 494.6810 314.6474 26.7178 -2687.6971 -250.1560 0.0000 0.0000 541.9999 -1279.5067 147.8302 -1274.3952 -1277.3161 147.8302 ENERGY: 688 266.6973 501.9643 316.3118 27.6990 -2688.1184 -249.8062 0.0000 0.0000 544.5148 -1280.7374 148.5162 -1276.0286 -1277.2571 148.5162 ENERGY: 689 242.3272 503.4352 318.0821 28.6825 -2686.9875 -249.9464 0.0000 0.0000 561.5072 -1282.8998 153.1508 -1278.9071 -1277.3731 153.1508 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 690 239.5080 499.5042 319.8680 29.6020 -2685.5063 -250.5964 0.0000 0.0000 564.5217 -1283.0988 153.9730 -1279.1735 -1277.4830 153.9730 ENERGY: 691 261.1272 491.5165 321.5981 30.4020 -2684.7340 -251.6489 0.0000 0.0000 550.4619 -1281.2771 150.1382 -1276.7479 -1277.4276 150.1382 ENERGY: 692 279.3562 481.4303 323.2023 31.0354 -2684.9892 -252.9517 0.0000 0.0000 542.8180 -1280.0986 148.0534 -1275.1777 -1277.2837 148.0534 ENERGY: 693 274.2636 471.6741 324.5894 31.4601 -2685.8624 -254.3060 0.0000 0.0000 556.9647 -1281.2165 151.9119 -1276.6662 -1277.2507 151.9119 ENERGY: 694 258.7167 464.6965 325.6503 31.6401 -2686.6031 -255.4469 0.0000 0.0000 578.2207 -1283.1258 157.7094 -1279.2101 -1277.3785 157.7094 ENERGY: 695 258.0455 462.0913 326.2915 31.5522 -2686.4688 -256.1410 0.0000 0.0000 581.2935 -1283.3358 158.5475 -1279.4913 -1277.5070 158.5475 ENERGY: 696 274.9857 463.8008 326.4611 31.1948 -2684.9555 -256.3138 0.0000 0.0000 563.1537 -1281.6730 153.5999 -1277.2781 -1277.4819 153.5999 ENERGY: 697 287.1478 468.1037 326.1530 30.5907 -2682.0271 -256.0598 0.0000 0.0000 545.7787 -1280.3130 148.8609 -1275.4677 -1277.3478 148.8609 ENERGY: 698 277.6081 472.5526 325.4033 29.7846 -2678.2739 -255.5394 0.0000 0.0000 547.6644 -1280.8004 149.3752 -1276.1170 -1277.2723 149.3752 ENERGY: 699 256.0950 475.1976 324.2867 28.8389 -2674.7584 -254.8742 0.0000 0.0000 563.0189 -1282.1956 153.5631 -1277.9741 -1277.3249 153.5631 Info: Benchmark time: 1 CPUs 0.0183011 s/step 0.211818 days/ns 8240 kB memory TIMING: 700 CPU: 3.58845, 0.0178573/step Wall: 4.45591, 0.0216277/step, 0 hours remaining, 8240 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 700 244.5605 475.2069 322.9125 27.8291 -2672.5021 -254.1423 0.0000 0.0000 573.5239 -1282.6116 156.4284 -1278.5246 -1277.4121 156.4284 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: 4.943193 CPUTime: 3.673442 Memory: 8240 kB