Info: NAMD 2.6 for Linux-amd64 Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 50900 for net-linux-amd64-iccstatic Info: Built Wed Aug 30 12:54:51 CDT 2006 by jim on belfast.ks.uiuc.edu Info: 1 NAMD 2.6 Linux-amd64 1 beirut.ks.uiuc.edu yingyin Info: Running on 1 processors. Info: 7604 kB of memory in use. Info: Memory usage based on mallinfo Info: Configuration file is ubq_cooling.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 300 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_cooling.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: XST FILENAME ubq_cooling.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME ubq_cooling Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME ubq_cooling.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 25 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 250 Info: HARMONIC CONSTRAINTS ACTIVE Info: HARMONIC CONS EXP 2 Info: SPHERICAL BOUNDARY CONDITIONS ACTIVE Info: RADIUS #1 26 Info: FORCE CONSTANT #1 10 Info: EXPONENT #1 2 Info: SPHERE BOUNDARY CENTER(30.3082, 28.805, 15.354) Info: TEMPERATURE COUPLING ACTIVE Info: COUPLING TEMPERATURE 200 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 1192657360 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ../common/ubq_ws.pdb Info: STRUCTURE FILE ../common/ubq_ws.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS ../common/par_all27_prot_lipid.inp Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES ../1-2-sphere/ubq_ws_eq.restart.coor Info: SUMMARY OF PARAMETERS: Info: 180 BONDS Info: 447 ANGLES Info: 556 DIHEDRAL Info: 46 IMPROPER Info: 6 CROSSTERM Info: 119 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 6682 ATOMS Info: 4871 BONDS Info: 4074 ANGLES Info: 3293 DIHEDRALS Info: 204 IMPROPERS Info: 74 CROSSTERMS Info: 0 EXCLUSIONS Info: 1985 CONSTRAINTS Info: 20046 DEGREES OF FREEDOM Info: 2419 HYDROGEN GROUPS Info: TOTAL MASS = 41298.8 amu Info: TOTAL CHARGE = 1.00955e-06 e Info: ***************************** Info: Entering startup phase 0 with 7604 kB of memory in use. Info: Entering startup phase 1 with 7604 kB of memory in use. Info: Entering startup phase 2 with 7604 kB of memory in use. Info: Entering startup phase 3 with 7604 kB of memory in use. Info: PATCH GRID IS 3 BY 3 BY 3 Info: REMOVING COM VELOCITY -0.0286611 -0.0598604 0.0841167 Info: LARGEST PATCH (16) HAS 468 ATOMS Info: CREATING 485 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 485 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 8124 kB of memory in use. Info: Finished startup with 11712 kB of memory in use. TCL: Running for 5000 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 0 273.6364 707.9287 314.4623 51.9955 -22919.9872 1648.4841 4.7926 0.0000 5921.2715 -13997.4161 297.2882 -13895.4811 -13895.4811 297.2882 OPENING EXTENDED SYSTEM TRAJECTORY FILE ENERGY: 25 2213.4438 2262.5368 298.2317 45.0474 -26459.5824 1863.5555 343.4981 0.0000 5511.6885 -13921.5806 276.7243 -13769.5356 -13623.3517 270.3169 Info: Initial time: 1 CPUs 0.095255 s/step 0.551244 days/ns 21808 kB memory ENERGY: 50 2840.7899 1922.5154 301.7854 41.9939 -26978.3530 2083.5004 483.8426 0.0000 5481.9073 -13822.0181 275.2291 -13626.5282 -13593.1888 267.1749 ENERGY: 75 1435.1300 1484.9244 305.8290 40.9558 -25242.5996 2166.2664 547.3717 0.0000 5413.6681 -13848.4542 271.8030 -13658.6123 -13596.1988 268.3361 Info: Initial time: 1 CPUs 0.0953933 s/step 0.552045 days/ns 22024 kB memory ENERGY: 100 1828.1778 1873.3347 298.5932 37.6747 -26297.7481 2182.6023 581.6082 0.0000 5581.9485 -13913.8086 280.2518 -13725.6143 -13648.0650 271.9047 ENERGY: 125 3129.7330 1839.1902 310.0165 40.8732 -27541.4882 2318.7322 562.7521 0.0000 5448.8441 -13891.3468 273.5691 -13671.6790 -13711.0197 274.3260 Info: Initial time: 1 CPUs 0.0950038 s/step 0.54979 days/ns 22108 kB memory ENERGY: 150 1947.0404 1692.3289 299.7452 42.0794 -26174.4368 2156.5709 555.3685 0.0000 5488.1167 -13993.1868 275.5409 -13802.4016 -13730.2771 271.7174 ENERGY: 175 1704.0938 1751.0265 307.5309 47.7078 -25610.6784 2049.8374 580.1555 0.0000 5217.8092 -13952.5173 261.9696 -13738.5794 -13758.1347 268.7989 Info: Benchmark time: 1 CPUs 0.0943997 s/step 0.546295 days/ns 22228 kB memory ENERGY: 200 2697.0156 1800.4223 302.8197 44.2085 -26925.5510 2133.5978 557.7865 0.0000 5351.9416 -14037.7590 268.7039 -13831.5877 -13825.2044 268.0612 ENERGY: 225 2451.8875 1715.2408 306.0896 33.5205 -26648.7360 2112.1316 534.7772 0.0000 5399.7792 -14095.3095 271.1057 -13898.2056 -13858.5683 268.2461 Info: Benchmark time: 1 CPUs 0.0928504 s/step 0.537329 days/ns 22256 kB memory TIMING: 250 CPU: 23.8024, 0.0945376/step Wall: 24.5612, 0.0972199/step, 0.128276 hours remaining, 22256 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 250 1683.4205 1743.5313 298.3579 46.9564 -25745.2631 2159.0040 533.7516 0.0000 5203.7795 -14076.4618 261.2652 -13866.9657 -13878.3276 266.6420 ENERGY: 275 2202.4357 1826.6003 286.5008 44.0609 -26570.2428 2149.5903 541.7079 0.0000 5356.8969 -14162.4501 268.9527 -13964.5079 -13932.7289 264.6192 Info: Benchmark time: 1 CPUs 0.0924233 s/step 0.534857 days/ns 22256 kB memory ENERGY: 300 2777.2542 1690.5926 292.0885 43.5949 -26979.7549 2146.7889 559.7647 0.0000 5291.7363 -14177.9348 265.6812 -13969.0934 -13980.2306 263.9340 ENERGY: 325 1901.2375 1665.9166 295.8841 45.2205 -26144.8903 2134.5167 572.7621 0.0000 5304.3762 -14224.9764 266.3158 -14026.2923 -13998.4453 263.7152 ENERGY: 350 1963.9961 1799.8916 308.5842 45.4710 -26281.4130 2178.7016 598.4969 0.0000 5143.8769 -14242.3947 258.2577 -14037.6826 -14034.1496 262.2524 ENERGY: 375 2699.8697 1740.7830 303.5193 48.0357 -27206.6774 2318.9216 594.8804 0.0000 5224.8148 -14275.8529 262.3213 -14065.5679 -14085.9585 261.9451 ENERGY: 400 2253.8851 1654.9361 301.6096 42.6799 -26701.9467 2273.7179 597.4683 0.0000 5252.6181 -14325.0317 263.7172 -14123.3530 -14114.0024 263.0283 ENERGY: 425 1846.2716 1862.8761 302.7679 38.5624 -26238.8397 2099.9378 607.3318 0.0000 5149.3258 -14331.7663 258.5312 -14124.5117 -14142.1842 261.7413 ENERGY: 450 2350.3058 1714.4091 308.5998 48.1877 -26720.3503 2137.0456 612.2487 0.0000 5153.8597 -14395.6940 258.7589 -14194.6588 -14189.7758 259.5278 ENERGY: 475 2520.3991 1657.1619 312.2395 36.3498 -26999.4232 2244.3540 601.8493 0.0000 5205.2981 -14421.7715 261.3414 -14216.5916 -14226.5093 259.5461 TIMING: 500 CPU: 46.8759, 0.092294/step Wall: 47.6388, 0.0923106/step, 0.115388 hours remaining, 23252 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 500 1894.8359 1759.2842 295.0542 38.9343 -26477.7944 2186.1561 599.6184 0.0000 5229.6297 -14474.2816 262.5630 -14279.2997 -14250.6663 262.2016 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 ENERGY: 525 2104.3685 1776.2415 306.8402 34.5636 -26696.8045 2259.1376 584.3834 0.0000 5138.9002 -14492.3694 258.0078 -14291.4416 -14288.4323 260.4542 ENERGY: 550 2535.3647 1654.4108 300.5949 45.4295 -27094.7441 2271.7289 591.4301 0.0000 5167.3300 -14528.4551 259.4352 -14325.1411 -14332.6090 259.5768 ENERGY: 575 2132.5376 1733.3589 291.5598 50.9706 -26765.5943 2255.7293 576.0017 0.0000 5149.9653 -14575.4711 258.5633 -14380.7637 -14358.3322 257.8205 ENERGY: 600 1949.4034 1702.4216 311.3495 44.9304 -26470.3056 2185.1309 593.2508 0.0000 5107.2335 -14576.5856 256.4179 -14373.4664 -14388.0001 257.9444 ENERGY: 625 2317.6487 1665.7655 305.1703 46.2668 -26990.6989 2256.7736 580.4879 0.0000 5181.2941 -14637.2920 260.1363 -14440.9514 -14432.3548 259.1684 ENERGY: 650 2359.9267 1721.5612 316.0131 44.3052 -27008.0225 2208.5208 601.0923 0.0000 5092.1387 -14664.4645 255.6601 -14468.8230 -14462.2567 256.5711 ENERGY: 675 1943.4423 1758.8392 301.4728 33.6582 -26582.0158 2240.0693 577.0253 0.0000 5042.8912 -14684.6176 253.1875 -14488.9437 -14488.5288 254.9713 ENERGY: 700 2118.1184 1735.3589 312.1377 38.3868 -26920.7313 2308.8455 567.7790 0.0000 5114.9504 -14725.1545 256.8054 -14531.9076 -14525.9656 255.5175 ENERGY: 725 2441.1636 1645.3410 318.9090 35.5134 -27087.2765 2217.7296 579.7824 0.0000 5099.7543 -14749.0832 256.0424 -14551.5330 -14564.8838 255.3433 TIMING: 750 CPU: 70.5933, 0.0948696/step Wall: 71.5205, 0.0955265/step, 0.112774 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 750 2068.7274 1684.5813 317.5303 44.5704 -26798.9046 2253.8734 571.3663 0.0000 5069.4850 -14788.7705 254.5227 -14596.5917 -14590.0752 255.0455 ENERGY: 775 1987.1539 1802.9481 300.5492 49.8425 -26975.7876 2365.2624 590.0002 0.0000 5061.6326 -14818.3987 254.1284 -14625.3634 -14621.1433 254.6749 ENERGY: 800 2408.3612 1693.7513 302.7712 47.1579 -27263.1102 2362.7299 598.2458 0.0000 5016.1795 -14833.9134 251.8464 -14633.1324 -14657.6918 253.3060 ENERGY: 825 2239.9737 1643.6795 309.6912 38.9230 -26980.8705 2257.3441 601.2029 0.0000 5012.3764 -14877.6796 251.6554 -14682.5974 -14686.5734 252.2020 ENERGY: 850 1970.1886 1721.9698 317.0252 42.6836 -26889.1537 2316.7591 598.1141 0.0000 5011.3525 -14911.0608 251.6040 -14720.1838 -14708.9810 250.3576 ENERGY: 875 2159.2857 1757.5074 294.5263 42.7013 -27114.0064 2345.8561 586.6486 0.0000 4984.9371 -14942.5438 250.2778 -14751.6139 -14742.3033 249.2865 ENERGY: 900 2273.5337 1663.9125 296.3481 40.7692 -27233.4157 2346.0296 617.6499 0.0000 5021.9211 -14973.2514 252.1347 -14782.9920 -14774.2349 250.3430 ENERGY: 925 2022.9629 1690.6923 289.1896 42.8726 -26924.3201 2246.8617 585.6406 0.0000 5040.5024 -15005.5982 253.0676 -14819.1500 -14798.4507 250.1101 ENERGY: 950 2054.7498 1706.1629 287.8359 33.6757 -27040.4041 2310.8520 573.9906 0.0000 5043.8092 -15029.3281 253.2336 -14840.8004 -14830.3913 249.8284 ENERGY: 975 2296.0776 1693.7223 287.7166 49.7584 -27301.4843 2380.5225 578.0455 0.0000 4966.2547 -15049.3867 249.3398 -14857.5124 -14859.8490 248.9892 TIMING: 1000 CPU: 94.2637, 0.0946816/step Wall: 95.1951, 0.0946984/step, 0.10522 hours remaining, 23872 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1000 2191.5020 1695.0708 305.7243 34.8460 -27339.3922 2476.2750 583.9917 0.0000 4977.7789 -15074.2035 249.9184 -14881.9254 -14886.3747 248.1526 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 ENERGY: 1025 2012.9268 1663.8907 290.3358 35.9448 -27112.1873 2452.5689 566.6993 0.0000 4981.5268 -15108.2944 250.1066 -14920.3733 -14909.3831 248.7154 ENERGY: 1050 2196.7057 1723.9507 294.5689 44.8664 -27268.6004 2365.1419 594.2683 0.0000 4922.0355 -15127.0630 247.1197 -14936.5287 -14940.4533 246.8884 ENERGY: 1075 2196.9066 1662.0833 308.5466 40.4123 -27302.1904 2437.7102 572.2080 0.0000 4928.9810 -15155.3422 247.4684 -14965.7801 -14968.4946 246.5906 ENERGY: 1100 2095.4473 1735.9339 304.3043 46.3032 -27232.1060 2377.9952 580.9917 0.0000 4906.7714 -15184.3589 246.3534 -14995.3765 -14995.5391 248.1980 ENERGY: 1125 2128.7472 1691.2159 300.4010 40.3160 -27265.5854 2390.9232 601.5836 0.0000 4905.8610 -15206.5374 246.3077 -15015.1228 -15022.2085 247.0025 ENERGY: 1150 2224.9757 1679.1017 302.5049 39.2567 -27331.0703 2349.7821 596.9541 0.0000 4891.9576 -15246.5375 245.6096 -15059.8682 -15049.6670 244.7305 ENERGY: 1175 2166.6125 1704.5722 292.5140 39.3185 -27217.8422 2315.8938 590.4784 0.0000 4850.3524 -15258.1005 243.5207 -15067.6119 -15072.7517 244.2564 ENERGY: 1200 2080.5166 1635.1454 276.6500 40.1363 -26994.5785 2303.8974 597.4438 0.0000 4788.3795 -15272.4095 240.4093 -15079.3790 -15095.3248 242.9713 ENERGY: 1225 2125.9760 1673.4110 285.3061 41.2351 -27191.7158 2281.3023 588.1980 0.0000 4877.8722 -15318.4151 244.9024 -15133.5268 -15120.4992 242.8129 TIMING: 1250 CPU: 117.934, 0.0946816/step Wall: 118.983, 0.0951519/step, 0.0991165 hours remaining, 23956 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1250 2258.4814 1724.6244 274.1743 47.8918 -27422.7323 2392.7185 589.8699 0.0000 4809.3389 -15325.6332 241.4616 -15135.9686 -15145.0074 242.9773 ENERGY: 1275 2073.0263 1628.9888 297.0968 42.1290 -27256.2870 2386.8055 589.6332 0.0000 4878.1262 -15360.4812 244.9152 -15174.6245 -15171.4037 243.4326 ENERGY: 1300 2089.5224 1694.5532 307.0095 42.3992 -27405.5719 2434.1438 566.7753 0.0000 4878.5862 -15392.5822 244.9383 -15209.3992 -15197.2479 241.7825 ENERGY: 1325 2118.2995 1713.4717 292.1959 38.7266 -27274.9074 2319.4047 571.0675 0.0000 4801.4015 -15420.3402 241.0631 -15238.8584 -15220.6060 240.8922 ENERGY: 1350 2074.3737 1658.6052 294.0308 35.6069 -27128.7722 2307.8233 576.7105 0.0000 4744.0216 -15437.6000 238.1822 -15254.7656 -15242.2292 239.5766 ENERGY: 1375 2087.5400 1647.2666 276.1304 46.0876 -27193.7925 2307.8553 582.7506 0.0000 4788.9346 -15457.2274 240.4371 -15272.8632 -15265.7744 239.4246 ENERGY: 1400 2161.1121 1694.0832 284.2474 46.7122 -27460.7117 2408.8736 571.4967 0.0000 4809.2497 -15484.9368 241.4571 -15301.2862 -15290.7896 240.3947 ENERGY: 1425 2100.1218 1670.8381 298.9862 37.8440 -27390.7575 2353.4024 581.4972 0.0000 4833.7398 -15514.3279 242.6867 -15333.9742 -15311.3988 240.0072 ENERGY: 1450 2088.4578 1652.6073 299.1966 50.2287 -27320.9641 2369.5362 574.8399 0.0000 4764.9781 -15521.1196 239.2344 -15336.4452 -15332.4874 238.1320 ENERGY: 1475 2081.0714 1743.3269 289.8259 43.8636 -27440.6607 2442.8344 570.1087 0.0000 4721.2120 -15548.4179 237.0370 -15365.6619 -15356.4114 238.6815 TIMING: 1500 CPU: 141.585, 0.0946056/step Wall: 142.64, 0.0946276/step, 0.0919991 hours remaining, 23992 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1500 2149.0361 1653.0383 299.6528 41.2033 -27339.1418 2368.6822 567.9350 0.0000 4695.9987 -15563.5953 235.7711 -15379.5115 -15377.8790 236.6142 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 ENERGY: 1525 2103.1639 1675.3479 303.0112 39.8304 -27243.0994 2333.3656 550.7066 0.0000 4661.3913 -15576.2825 234.0336 -15390.3302 -15396.9919 236.5838 ENERGY: 1550 2098.4194 1740.6218 294.0037 38.1941 -27471.5322 2363.7095 559.1295 0.0000 4778.1873 -15599.2668 239.8976 -15412.6285 -15421.8340 239.0157 ENERGY: 1575 2154.6993 1599.6331 285.4277 35.8093 -27401.2128 2405.9368 561.1555 0.0000 4749.1841 -15609.3669 238.4414 -15419.1936 -15441.6688 238.1211 ENERGY: 1600 2167.7551 1723.3002 293.3082 36.6559 -27502.5824 2397.5878 580.5190 0.0000 4668.6118 -15634.8444 234.3961 -15445.3882 -15465.7306 236.3547 ENERGY: 1625 2088.0410 1671.8857 299.6586 51.4457 -27460.2970 2400.2457 592.4256 0.0000 4692.7517 -15663.8429 235.6081 -15478.5397 -15483.4903 234.0967 ENERGY: 1650 2087.8146 1667.4553 291.6085 42.2708 -27412.9939 2348.6206 558.8625 0.0000 4728.4381 -15687.9235 237.3998 -15503.9535 -15503.9779 235.4122 ENERGY: 1675 2185.1914 1600.9236 301.4176 37.0533 -27548.7805 2428.0149 560.8265 0.0000 4740.5242 -15694.8290 238.0066 -15506.0717 -15525.1164 236.1208 ENERGY: 1700 2128.3877 1670.9986 299.4180 45.9731 -27514.3172 2429.7088 564.0086 0.0000 4656.5375 -15719.2849 233.7899 -15533.5274 -15543.5813 235.5162 ENERGY: 1725 2060.0690 1681.1609 287.1115 39.0297 -27492.7537 2449.0171 580.8759 0.0000 4649.9999 -15745.4897 233.4617 -15563.0859 -15563.9715 234.2636 TIMING: 1750 CPU: 165.159, 0.0942937/step Wall: 166.378, 0.0949514/step, 0.08572 hours remaining, 24024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1750 2088.6670 1592.8375 300.5309 35.9548 -27436.3765 2447.6043 579.2644 0.0000 4620.0609 -15771.4568 231.9585 -15590.8674 -15586.0415 234.2152 ENERGY: 1775 2124.4425 1635.4372 289.1672 42.5034 -27567.0654 2437.1331 580.4023 0.0000 4673.2186 -15784.7610 234.6274 -15602.2348 -15605.0838 233.7364 ENERGY: 1800 2062.4969 1656.2452 302.0359 31.2647 -27496.2064 2399.3924 577.4936 0.0000 4655.1858 -15812.0918 233.7220 -15632.9876 -15624.0220 233.1889 ENERGY: 1825 2020.6803 1600.4664 296.7956 37.1845 -27420.1108 2431.0983 587.9899 0.0000 4611.3999 -15834.4960 231.5237 -15657.8569 -15642.7763 233.0663 ENERGY: 1850 2126.0462 1649.3913 297.0189 32.4303 -27505.8870 2342.9978 582.4318 0.0000 4633.5835 -15841.9871 232.6375 -15662.1701 -15662.8793 232.5709 ENERGY: 1875 2102.6630 1655.9089 291.6308 35.9163 -27664.9888 2463.4581 592.5347 0.0000 4659.9247 -15862.9523 233.9600 -15682.5623 -15685.3248 233.2661 ENERGY: 1900 2045.0808 1608.4900 294.0742 45.2945 -27556.1878 2484.0514 585.4380 0.0000 4607.3971 -15886.3618 231.3227 -15706.8931 -15703.9433 231.2252 ENERGY: 1925 2101.3539 1623.5156 278.0773 37.1899 -27577.2447 2405.6663 571.0814 0.0000 4653.2791 -15907.0811 233.6263 -15728.4904 -15720.6007 231.6029 ENERGY: 1950 2143.3358 1655.0619 288.4372 35.4962 -27652.0218 2400.5361 569.9792 0.0000 4632.6498 -15926.5255 232.5906 -15748.7634 -15738.6238 230.6473 ENERGY: 1975 2008.1941 1630.4680 297.8629 36.5682 -27574.0135 2527.4500 568.4428 0.0000 4561.4707 -15943.5567 229.0169 -15766.8737 -15755.1466 230.9088 TIMING: 2000 CPU: 188.766, 0.0944296/step Wall: 189.994, 0.0944638/step, 0.0787198 hours remaining, 24024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 2000 2092.2454 1629.2917 278.5597 43.7129 -27664.1873 2509.1120 552.0872 0.0000 4608.3048 -15950.8736 231.3683 -15770.9197 -15774.2172 230.3987 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 ENERGY: 2025 2161.8983 1624.1861 285.7477 31.9144 -27676.1715 2426.6258 570.0645 0.0000 4615.7250 -15960.0096 231.7408 -15777.2492 -15794.1717 232.7014 ENERGY: 2050 2032.5074 1659.3802 293.8564 34.3937 -27732.2084 2494.6475 563.3999 0.0000 4655.0267 -15998.9965 233.7141 -15823.1925 -15814.8463 231.8823 ENERGY: 2075 2039.3085 1651.5028 294.5718 40.6787 -27594.0829 2426.9257 566.2254 0.0000 4558.2257 -16016.6443 228.8540 -15840.4558 -15833.1939 231.6746 ENERGY: 2100 2121.3047 1652.2026 292.5201 39.2723 -27704.2844 2415.7782 574.2671 0.0000 4586.1807 -16022.7587 230.2575 -15843.0875 -15849.5800 230.0314 ENERGY: 2125 2077.7091 1628.1009 301.4790 35.7427 -27752.6305 2499.1327 580.7073 0.0000 4575.7742 -16053.9846 229.7350 -15878.9101 -15868.4013 230.5517 ENERGY: 2150 2001.9706 1650.4514 284.5744 39.9896 -27752.6726 2535.8349 584.6403 0.0000 4585.7291 -16069.4824 230.2348 -15894.2752 -15883.9270 228.9076 ENERGY: 2175 2148.3097 1599.8090 308.7802 44.4154 -27883.7500 2601.1380 562.3143 0.0000 4549.1525 -16069.8311 228.3984 -15888.8486 -15901.1880 228.5491 ENERGY: 2200 2158.1387 1557.9061 295.8368 30.4038 -27803.3085 2493.1851 557.9502 0.0000 4615.3353 -16094.5526 231.7213 -15915.5268 -15919.2822 229.1055 ENERGY: 2225 2032.3833 1671.2677 287.0121 37.6717 -27672.7551 2473.8678 549.4730 0.0000 4509.5913 -16111.4881 226.4122 -15933.4260 -15933.3994 228.2090 TIMING: 2250 CPU: 212.368, 0.0944056/step Wall: 214.038, 0.0961758/step, 0.0734676 hours remaining, 24024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 2250 2045.7682 1624.3528 285.5656 36.7411 -27676.6050 2445.8311 567.1284 0.0000 4544.7340 -16126.4838 228.1766 -15948.5856 -15949.3878 226.7862 ENERGY: 2275 2154.9328 1604.8842 286.7635 32.0208 -27779.3146 2494.9609 569.1656 0.0000 4499.0390 -16137.5476 225.8824 -15957.0897 -15967.5412 228.0702 ENERGY: 2300 2054.3697 1600.0490 280.8690 31.5615 -27680.7922 2470.5656 587.3123 0.0000 4493.2749 -16162.7902 225.5930 -15986.1473 -15982.6028 227.0819 ENERGY: 2325 2039.3262 1696.5432 283.2207 32.2513 -27790.1361 2463.5712 558.1305 0.0000 4534.9834 -16182.1098 227.6871 -16006.9691 -15997.4546 225.9528 ENERGY: 2350 2092.0074 1571.2401 283.0729 35.0065 -27861.1583 2578.6776 545.7590 0.0000 4560.1823 -16195.2125 228.9522 -16018.8675 -16013.6936 227.3889 ENERGY: 2375 2093.9435 1547.0882 285.8634 35.7282 -27779.4332 2493.4820 565.1155 0.0000 4546.3173 -16211.8952 228.2561 -16035.9425 -16031.2696 228.6949 ENERGY: 2400 2013.3266 1676.2426 278.2074 35.5737 -27765.5751 2443.3237 571.7870 0.0000 4512.8507 -16234.2633 226.5759 -16062.4493 -16043.7904 225.3078 ENERGY: 2425 2084.0260 1690.8777 294.6906 32.3703 -27856.1156 2506.0371 570.0639 0.0000 4448.4657 -16229.5844 223.3433 -16051.4824 -16060.3444 225.1351 ENERGY: 2450 2059.2945 1602.0173 292.4553 41.5136 -27835.3665 2489.4170 563.5998 0.0000 4531.1768 -16255.8921 227.4959 -16082.1908 -16076.1935 224.1534 ENERGY: 2475 2064.3786 1700.7990 303.2692 36.7132 -27964.9711 2505.9118 572.3779 0.0000 4512.0287 -16269.4928 226.5346 -16095.5326 -16091.7321 225.5488 TIMING: 2500 CPU: 235.89, 0.0940897/step Wall: 237.564, 0.0941059/step, 0.0653513 hours remaining, 24024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 2500 2053.3365 1628.1478 304.3360 45.2059 -27884.2067 2537.2841 565.8687 0.0000 4472.2824 -16277.7453 224.5390 -16102.0594 -16105.0908 224.9661 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 ENERGY: 2525 2053.2651 1608.4823 303.9910 39.8062 -27873.5252 2566.1297 577.6410 0.0000 4433.2150 -16290.9948 222.5776 -16113.9638 -16120.7343 224.7846 ENERGY: 2550 2132.2814 1647.3519 284.8476 44.4874 -27914.5140 2485.7321 590.6978 0.0000 4425.1024 -16304.0134 222.1703 -16125.5694 -16135.8823 224.9552 ENERGY: 2575 2074.9798 1630.8314 292.3018 40.1551 -27917.1297 2504.6373 602.3434 0.0000 4443.2526 -16328.6283 223.0816 -16153.2565 -16151.5492 224.8763 ENERGY: 2600 2026.8725 1583.7183 295.3827 39.1730 -27850.4543 2506.4688 596.8045 0.0000 4458.3888 -16343.6458 223.8415 -16168.7256 -16164.1467 223.9428 ENERGY: 2625 2086.3386 1633.0440 285.5815 31.6306 -27983.4442 2536.6801 594.6321 0.0000 4463.7574 -16351.7799 224.1110 -16173.9727 -16178.8985 223.6691 ENERGY: 2650 2129.5107 1671.8188 296.4563 35.5977 -27982.8684 2445.0773 597.2555 0.0000 4440.3085 -16366.8436 222.9337 -16188.9822 -16194.2403 223.5179 ENERGY: 2675 2097.2552 1588.1093 289.9637 31.8567 -27765.5172 2442.4535 577.3921 0.0000 4367.7927 -16370.6941 219.2930 -16190.5967 -16204.9425 222.7967 ENERGY: 2700 2094.2166 1564.7093 279.9423 33.0405 -27900.3664 2503.2145 567.5185 0.0000 4468.0094 -16389.7153 224.3245 -16211.9854 -16218.2430 221.9763 ENERGY: 2725 2067.9074 1632.9795 289.8194 34.9443 -28024.9733 2535.7980 573.5326 0.0000 4474.5505 -16415.4417 224.6529 -16241.3512 -16234.8466 223.3632 TIMING: 2750 CPU: 259.457, 0.0942657/step Wall: 261.264, 0.0947975/step, 0.0592484 hours remaining, 24024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 2750 2052.9957 1604.1868 292.7855 41.4109 -27987.6662 2574.1192 576.3251 0.0000 4412.5959 -16433.2471 221.5424 -16261.4234 -16247.2150 224.4499 ENERGY: 2775 2075.7286 1617.3700 280.1493 37.4718 -27909.4266 2488.8772 590.1192 0.0000 4393.2203 -16426.4902 220.5696 -16248.2415 -16260.3856 222.2284 ENERGY: 2800 2059.7890 1560.2495 283.7742 34.3805 -28010.3240 2582.1468 584.9722 0.0000 4455.1109 -16449.9009 223.6769 -16273.7860 -16277.0131 222.6507 ENERGY: 2825 2103.8377 1623.3201 276.9648 33.5215 -28153.7841 2558.2867 593.6440 0.0000 4492.2231 -16471.9862 225.5402 -16298.4300 -16291.3477 224.2857 ENERGY: 2850 2050.4476 1631.5532 296.7314 35.6837 -27971.4258 2516.2966 600.8492 0.0000 4361.9236 -16477.9404 218.9983 -16301.8104 -16304.5362 221.0617 ENERGY: 2875 2039.2501 1577.0897 302.4748 38.3567 -27902.6051 2481.4879 589.9491 0.0000 4377.2338 -16496.7630 219.7670 -16322.6597 -16315.0195 220.1268 ENERGY: 2900 2134.1061 1595.2716 292.2643 44.3370 -27991.4453 2449.0479 575.6264 0.0000 4405.1606 -16495.6314 221.1691 -16315.9825 -16329.0334 222.1140 ENERGY: 2925 2134.2779 1606.4029 295.3889 44.7435 -28018.3566 2532.9569 564.5937 0.0000 4332.4628 -16507.5300 217.5191 -16327.8062 -16340.6026 220.4223 ENERGY: 2950 2042.2334 1594.4358 297.0102 29.7685 -28067.9337 2595.8396 580.0841 0.0000 4401.2367 -16527.3255 220.9721 -16351.6443 -16349.6768 220.9556 ENERGY: 2975 2069.7567 1577.4835 283.1763 25.5327 -28066.3875 2540.9400 580.7870 0.0000 4439.5331 -16549.1782 222.8948 -16377.0254 -16363.9154 222.5287 TIMING: 3000 CPU: 283.008, 0.0942057/step Wall: 284.818, 0.0942189/step, 0.0523439 hours remaining, 24024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 3000 2163.0776 1598.9173 288.0041 33.8861 -28108.5590 2525.2153 583.1586 0.0000 4365.9109 -16550.3890 219.1985 -16374.0471 -16379.6652 220.8851 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 ENERGY: 3025 2029.7505 1629.4171 279.7447 37.0430 -28039.2576 2559.0145 605.6136 0.0000 4342.2414 -16556.4328 218.0101 -16379.2546 -16388.6374 219.1219 ENERGY: 3050 2037.6155 1619.3955 270.4013 35.7135 -28013.2109 2490.7924 584.7881 0.0000 4398.4376 -16576.0671 220.8315 -16401.2574 -16402.5987 220.2335 ENERGY: 3075 2137.9916 1575.7578 286.3106 29.1414 -28040.7566 2482.8971 588.7397 0.0000 4346.5325 -16593.3860 218.2255 -16419.5106 -16417.9879 219.7320 ENERGY: 3100 2079.7328 1641.3013 291.8107 32.0444 -28122.7011 2570.2460 576.6510 0.0000 4331.4249 -16599.4901 217.4670 -16424.2171 -16426.9981 219.0077 ENERGY: 3125 2012.0777 1607.2442 278.2619 35.0470 -27977.5547 2530.6014 555.9630 0.0000 4348.1519 -16610.2076 218.3069 -16434.6443 -16437.5757 219.9376 ENERGY: 3150 2064.5217 1597.0437 296.0657 37.5954 -28045.8415 2465.6381 546.4029 0.0000 4407.9836 -16630.5904 221.3108 -16457.8665 -16450.0566 219.4129 ENERGY: 3175 2108.6016 1651.2933 280.2363 37.3077 -28120.0372 2467.2214 546.3327 0.0000 4385.4221 -16643.6220 220.1781 -16471.3182 -16462.3252 219.3803 ENERGY: 3200 2014.4623 1566.0464 285.6935 29.1512 -27945.2999 2495.0628 535.9375 0.0000 4370.7212 -16648.2249 219.4400 -16475.4376 -16470.7924 219.4622 ENERGY: 3225 2014.6157 1621.2868 298.0807 31.3421 -28028.0229 2471.1068 549.5620 0.0000 4379.8685 -16662.1602 219.8992 -16490.2006 -16483.9201 219.3995 TIMING: 3250 CPU: 306.61, 0.0944096/step Wall: 308.508, 0.0947585/step, 0.0460632 hours remaining, 24024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 3250 2140.5200 1679.2627 286.7283 34.3195 -28225.7357 2523.4558 562.6708 0.0000 4324.9386 -16673.8400 217.1414 -16501.3123 -16497.5626 218.4105 ENERGY: 3275 2021.7653 1609.4648 286.6999 32.2577 -28132.2554 2560.1123 572.4620 0.0000 4364.1039 -16685.3896 219.1078 -16513.8805 -16505.4054 218.2932 ENERGY: 3300 1984.4233 1606.0653 283.5312 35.1605 -28078.5924 2572.9627 568.1859 0.0000 4333.3956 -16694.8678 217.5660 -16522.4863 -16517.1008 218.5947 ENERGY: 3325 2057.9973 1636.8338 289.1470 33.2987 -28121.4229 2461.3721 569.3631 0.0000 4356.9507 -16716.4601 218.7486 -16547.8379 -16528.8415 218.5830 ENERGY: 3350 2112.2880 1646.1523 290.5790 30.3788 -28219.3147 2562.6382 561.2779 0.0000 4306.5152 -16709.4854 216.2164 -16535.0004 -16539.4458 216.8840 ENERGY: 3375 1996.7888 1575.9272 287.9666 29.2270 -28066.1669 2585.3844 558.1863 0.0000 4308.3197 -16724.3669 216.3070 -16551.9994 -16548.0533 216.4336 ENERGY: 3400 2038.3803 1604.2760 285.0205 34.7265 -28175.5829 2607.5357 562.2954 0.0000 4308.6475 -16734.7009 216.3235 -16562.5909 -16558.0607 216.6337 ENERGY: 3425 2132.3089 1633.5403 279.4919 25.7475 -28225.4973 2534.7313 571.3577 0.0000 4304.5988 -16743.7209 216.1202 -16570.4604 -16569.4212 216.1207 ENERGY: 3450 2013.7618 1609.5218 289.8547 31.6368 -28127.4602 2555.4264 550.0788 0.0000 4316.3494 -16760.8303 216.7102 -16590.6428 -16577.0236 215.7239 ENERGY: 3475 1981.5683 1594.6137 284.8340 34.0096 -28089.3386 2536.6327 568.4389 0.0000 4324.6966 -16764.5448 217.1292 -16592.1181 -16587.0135 217.3489 TIMING: 3500 CPU: 330.244, 0.0945336/step Wall: 332.146, 0.0945537/step, 0.0393974 hours remaining, 24024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 3500 2142.0947 1574.7261 285.3497 37.9633 -28244.4931 2540.5274 575.6736 0.0000 4323.4812 -16764.6771 217.0682 -16588.2138 -16599.4130 217.3751 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 ENERGY: 3525 2079.9230 1583.0548 294.5274 35.3280 -28184.3857 2493.4452 549.9718 0.0000 4360.4964 -16787.6391 218.9266 -16616.0998 -16608.0721 216.6420 ENERGY: 3550 2010.3528 1616.5144 278.0982 32.6548 -28120.7660 2510.2148 565.1339 0.0000 4318.7608 -16789.0362 216.8312 -16616.0907 -16615.8124 216.2316 ENERGY: 3575 2015.7191 1583.5743 298.6316 33.4417 -28022.4501 2391.4546 561.9834 0.0000 4329.3558 -16808.2895 217.3632 -16639.0904 -16627.5144 215.9847 ENERGY: 3600 2036.9227 1595.4935 290.2114 42.7950 -28217.6352 2585.1286 569.3290 0.0000 4269.4726 -16828.2824 214.3566 -16662.5852 -16639.0139 215.2704 ENERGY: 3625 2050.0211 1607.2485 296.6220 32.7135 -28261.4108 2595.7706 559.6253 0.0000 4296.1333 -16823.2764 215.6952 -16653.3655 -16648.0081 217.0250 ENERGY: 3650 2023.0474 1623.9515 297.6003 37.1418 -28269.8137 2598.1443 576.4655 0.0000 4293.0614 -16820.4015 215.5409 -16647.8649 -16655.0902 216.5551 ENERGY: 3675 2085.7849 1625.2013 288.4207 27.4589 -28404.5995 2661.7167 566.7673 0.0000 4311.7272 -16837.5227 216.4781 -16665.5856 -16670.0234 216.3815 ENERGY: 3700 2123.4695 1633.1160 297.4589 31.1159 -28383.7179 2638.7174 586.7660 0.0000 4225.9212 -16847.1530 212.1700 -16675.1748 -16678.2951 215.6036 ENERGY: 3725 1999.8327 1522.8969 286.3930 31.6949 -28256.7638 2624.0562 614.7340 0.0000 4319.2695 -16857.8867 216.8568 -16687.6696 -16684.5932 215.2990 TIMING: 3750 CPU: 353.821, 0.0943097/step Wall: 355.837, 0.0947635/step, 0.032904 hours remaining, 24108 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 3750 2060.0409 1645.7715 284.6652 30.6909 -28313.2917 2520.5153 601.5072 0.0000 4308.1273 -16861.9731 216.2973 -16689.2359 -16695.2134 216.0221 ENERGY: 3775 2099.9263 1562.3794 288.9755 30.6667 -28276.6917 2540.4070 596.6937 0.0000 4285.4404 -16872.2027 215.1583 -16700.1560 -16704.7611 214.9242 ENERGY: 3800 2016.0892 1537.5207 290.9152 35.4482 -28184.0850 2612.8367 592.7207 0.0000 4216.0070 -16882.5473 211.6723 -16712.3858 -16710.5361 214.2938 ENERGY: 3825 2012.4675 1614.6403 288.5812 32.3099 -28244.7365 2568.3739 573.1006 0.0000 4264.2478 -16891.0153 214.0943 -16720.9709 -16719.8497 213.6007 ENERGY: 3850 2044.4226 1582.9226 285.0259 28.9220 -28308.3224 2566.1603 584.0944 0.0000 4303.3055 -16913.4693 216.0553 -16747.4059 -16730.6604 214.5249 ENERGY: 3875 2041.4630 1577.9480 289.5757 34.5330 -28448.6944 2723.6297 580.8890 0.0000 4286.4851 -16914.1709 215.2108 -16746.0120 -16738.5054 214.9365 ENERGY: 3900 2027.9856 1565.2011 293.3342 33.0659 -28315.9967 2595.5220 583.9367 0.0000 4300.7650 -16916.1863 215.9277 -16746.1359 -16747.3079 217.3041 ENERGY: 3925 2045.7645 1606.5794 299.2399 34.0716 -28268.7471 2565.8849 587.8660 0.0000 4198.2618 -16931.0791 210.7813 -16763.2353 -16757.6529 214.7436 ENERGY: 3950 2064.0885 1595.0318 296.3364 30.9231 -28278.2545 2549.9061 574.3384 0.0000 4239.3344 -16928.2959 212.8435 -16757.3076 -16765.4825 213.3761 ENERGY: 3975 2014.9766 1562.1631 290.6518 34.3681 -28171.6187 2522.9859 585.5381 0.0000 4225.3596 -16935.5754 212.1418 -16764.7266 -16773.4211 212.5456 TIMING: 4000 CPU: 377.353, 0.0941257/step Wall: 379.372, 0.0941379/step, 0.0261494 hours remaining, 24108 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 4000 2065.7481 1598.7129 287.0645 34.5228 -28417.4952 2586.1712 584.3042 0.0000 4305.0612 -16955.9104 216.1434 -16789.1985 -16782.5260 213.8103 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 ENERGY: 4025 2057.4803 1596.1931 294.5823 35.4990 -28523.2073 2716.3342 603.3480 0.0000 4258.0758 -16961.6948 213.7844 -16793.7395 -16792.4055 214.2716 ENERGY: 4050 2013.4388 1567.4238 286.6844 34.4505 -28416.3246 2749.4908 585.4062 0.0000 4212.5547 -16966.8754 211.4989 -16798.1696 -16798.3702 212.4183 ENERGY: 4075 2047.5435 1565.6617 267.2791 34.7369 -28429.3821 2690.3657 575.9366 0.0000 4279.2707 -16968.5880 214.8485 -16798.5394 -16805.8050 214.2291 ENERGY: 4100 2068.0450 1625.2083 278.7186 29.0855 -28410.5876 2610.5952 585.1734 0.0000 4232.9406 -16980.8210 212.5225 -16811.8645 -16816.6093 214.4576 ENERGY: 4125 2024.4293 1558.1569 288.1171 37.2548 -28164.6217 2516.5192 584.5381 0.0000 4159.9612 -16995.6451 208.8584 -16829.4005 -16824.9260 211.8452 ENERGY: 4150 1982.2093 1589.6373 280.6107 30.4486 -28251.0427 2569.1047 584.0293 0.0000 4219.0303 -16995.9726 211.8241 -16828.0121 -16831.0796 211.4456 ENERGY: 4175 2000.6544 1657.9906 278.5542 34.2290 -28371.6540 2581.4630 566.5853 0.0000 4246.1547 -17006.0228 213.1859 -16840.6436 -16836.5809 212.8748 ENERGY: 4200 2063.0577 1539.0976 279.1300 35.9240 -28269.4455 2545.3148 596.7574 0.0000 4197.5728 -17012.5911 210.7468 -16845.7821 -16847.5446 212.4869 ENERGY: 4225 2029.0998 1556.1271 293.4283 35.5029 -28323.3402 2572.6451 586.9141 0.0000 4233.8389 -17015.7839 212.5676 -16846.8777 -16853.6920 209.8816 TIMING: 4250 CPU: 400.926, 0.0942937/step Wall: 403.367, 0.0959797/step, 0.0199958 hours remaining, 24108 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 4250 1986.8645 1633.0145 282.6255 36.6727 -28338.4418 2601.8342 575.6254 0.0000 4195.2354 -17026.5696 210.6294 -16858.5572 -16859.2409 212.3245 ENERGY: 4275 2036.3630 1552.0348 285.3955 33.7459 -28357.0137 2583.0882 561.6168 0.0000 4262.8575 -17041.9121 214.0245 -16877.3301 -16864.8234 211.7475 ENERGY: 4300 2051.6016 1579.3036 272.6187 34.2485 -28300.0323 2563.1879 565.4137 0.0000 4198.0091 -17035.6491 210.7687 -16866.9806 -16872.1866 211.7445 ENERGY: 4325 1973.3910 1595.8836 281.3121 39.2501 -28255.6444 2562.1313 578.4013 0.0000 4180.6193 -17044.6557 209.8956 -16876.8061 -16878.4637 209.4651 ENERGY: 4350 2016.2131 1603.5671 287.9923 33.2868 -28344.3513 2549.9291 574.0636 0.0000 4218.4802 -17060.8191 211.7964 -16896.1344 -16885.7341 210.5192 ENERGY: 4375 2018.8331 1547.9334 271.7158 33.4358 -28454.6160 2667.6856 590.8775 0.0000 4249.2341 -17074.9007 213.3405 -16912.0306 -16893.6858 211.5701 ENERGY: 4400 2021.0310 1611.3759 293.2816 35.1448 -28430.5225 2604.6746 585.2145 0.0000 4212.7586 -17067.0415 211.5092 -16899.7663 -16897.6614 211.8605 ENERGY: 4425 1968.6106 1592.9987 289.7055 27.0470 -28255.7655 2496.9050 572.6444 0.0000 4232.7207 -17075.1336 212.5114 -16908.6891 -16904.0033 210.2268 ENERGY: 4450 2063.9564 1592.6282 281.7488 38.7144 -28369.4505 2551.9884 571.9133 0.0000 4188.7575 -17079.7436 210.3042 -16911.7078 -16912.3254 209.9662 ENERGY: 4475 2025.6723 1518.6321 284.2932 33.5513 -28275.0095 2567.3162 567.1022 0.0000 4192.2076 -17086.2346 210.4774 -16918.6972 -16917.3316 210.4470 TIMING: 4500 CPU: 424.517, 0.0943657/step Wall: 426.961, 0.0943786/step, 0.0131081 hours remaining, 24108 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 4500 1990.4659 1615.2088 272.0123 37.5873 -28336.0444 2562.1714 564.8151 0.0000 4189.7219 -17104.0617 210.3526 -16940.8324 -16924.6998 210.8436 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 ENERGY: 4525 2057.9970 1667.8126 269.1935 38.8194 -28310.2311 2487.4054 561.2960 0.0000 4129.3047 -17098.4024 207.3192 -16931.8807 -16929.2282 208.8303 ENERGY: 4550 2019.4835 1529.7905 285.5637 35.1217 -28224.1558 2527.3437 566.4808 0.0000 4159.8547 -17100.5171 208.8530 -16932.4619 -16936.6122 209.7200 ENERGY: 4575 2037.6322 1591.7784 295.2844 33.0217 -28547.8487 2684.7744 582.1091 0.0000 4215.0686 -17108.1799 211.6252 -16940.1634 -16943.1151 210.8176 ENERGY: 4600 1990.8106 1626.1876 285.6459 37.5488 -28524.4054 2627.9845 582.8259 0.0000 4250.6232 -17122.7790 213.4102 -16957.7686 -16949.0214 212.8676 ENERGY: 4625 2066.7967 1546.9344 283.0732 36.1522 -28456.5580 2595.9281 602.8682 0.0000 4206.8734 -17117.9318 211.2137 -16949.8089 -16956.1069 210.9773 ENERGY: 4650 2012.6817 1551.5098 271.8517 38.5379 -28322.4376 2570.0906 591.6838 0.0000 4152.8368 -17133.2453 208.5007 -16968.9045 -16962.2190 209.1438 ENERGY: 4675 1980.6971 1606.3210 272.8391 39.7743 -28305.0580 2497.6946 575.7879 0.0000 4200.9117 -17131.0324 210.9144 -16964.9053 -16966.8513 210.2007 ENERGY: 4700 2024.3136 1591.3177 278.5520 36.6557 -28347.3294 2558.5933 580.4771 0.0000 4148.8630 -17128.5571 208.3012 -16959.4752 -16975.0656 210.6639 ENERGY: 4725 1998.1545 1526.6459 272.1631 30.3809 -28320.1672 2497.1603 586.2768 0.0000 4246.4219 -17162.9638 213.1993 -17002.4414 -16984.0669 209.5967 TIMING: 4750 CPU: 448.092, 0.0942977/step Wall: 450.691, 0.0949189/step, 0.00659159 hours remaining, 24108 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 4750 1997.4804 1587.0101 285.1496 37.7603 -28430.8570 2559.9233 596.9275 0.0000 4206.9727 -17159.6330 211.2187 -16996.1832 -16988.1712 210.9066 ENERGY: 4775 1992.6371 1649.0113 275.3090 30.1330 -28545.8511 2673.0181 611.2133 0.0000 4148.2864 -17166.2427 208.2722 -17003.1911 -16994.0344 209.6880 ENERGY: 4800 1943.8828 1539.8151 282.1872 30.4486 -28403.5682 2600.0565 587.3241 0.0000 4240.6996 -17179.1543 212.9120 -17019.4243 -16999.8179 209.9680 ENERGY: 4825 2016.0613 1592.9599 287.9296 34.7609 -28426.0484 2570.1555 575.3405 0.0000 4171.3167 -17177.5240 209.4285 -17015.2829 -17007.6982 210.3725 ENERGY: 4850 1983.8211 1612.6158 294.4624 29.9630 -28359.9019 2527.3335 573.5082 0.0000 4158.3833 -17179.8147 208.7792 -17015.9191 -17013.9812 208.7121 ENERGY: 4875 2004.9772 1539.9084 291.2463 29.4240 -28311.8119 2544.5575 582.6927 0.0000 4136.2663 -17182.7395 207.6688 -17016.4452 -17019.7719 209.0396 ENERGY: 4900 2017.2227 1617.5836 289.1076 28.9153 -28433.4590 2535.0215 584.9806 0.0000 4169.0602 -17191.5676 209.3152 -17026.5983 -17022.8695 209.2660 ENERGY: 4925 2008.7535 1551.4044 283.5218 36.8758 -28527.1010 2631.4529 572.4241 0.0000 4233.4591 -17209.2095 212.5485 -17047.5624 -17030.6169 209.7373 ENERGY: 4950 2038.4668 1570.3606 282.8704 28.6972 -28389.8706 2591.8816 562.2388 0.0000 4130.7816 -17184.5737 207.3934 -17014.4077 -17031.5149 210.1934 ENERGY: 4975 1986.3252 1578.1337 294.9750 33.7598 -28335.9813 2520.5800 560.2994 0.0000 4158.6435 -17203.2648 208.7922 -17038.3412 -17038.1580 209.3395 TIMING: 5000 CPU: 471.642, 0.0942017/step Wall: 474.248, 0.0942276/step, 0 hours remaining, 24108 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 5000 1995.9243 1606.4914 301.1610 32.6853 -28427.7186 2538.8551 559.0313 0.0000 4183.0086 -17210.5615 210.0155 -17046.5225 -17044.9006 208.9058 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 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 5000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 5000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 5000 ========================================== WallClock: 474.993073 CPUTime: 471.802277 Memory: 24108 kB