Started VMI on node cn218(1) rom /etc/vmi/Devices/Shmem/libVMIShmem.so. VMI: Loading protocol GM from /etc/vmi/Devices/GM/libVMIGM-1.4.1pre10.multiport.so. VMI/GM: Max # of Myrinet Nodes: 512, Max Ports: 8. PPP -> 3 VMI: Following protocol drivers were loaded: [1] Shmem VMI Protocol Driver v0.1 (C) 1999 NCSA, University of Illinois [2] GM-1.4 (Multi Port) VMI Protocol Driver v0.3 (C) 2001 NCSA, University of Illinois Started VMI on node cn218(0) Info: NAMD 2.3b2 for Linux-i686-VMI 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 Kale et al., J. Comp. Phys. 151:283-312 (1999) Info: in all publications reporting results obtained with NAMD. Info: Info: Sending usage information to NAMD developers via UDP. Info: Sent data is: 1 NAMD 2.3b2 Linux-i686-VMI 2 cn218 jphillip Info: Running on 2 processors. Info: 29775 kB of memory in use. Measuring processor speeds... Done. Info: Changed directory to bptidemo Info: Configuration file is bpti.namd TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 5000 Info: STEPS PER CYCLE 20 Info: MAX SELF PARTITIONS 100 Info: MAX PAIR PARTITIONS 10 Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: INITIAL TEMPERATURE 0 Info: CENTER OF MASS MOVING? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME /usr/tmp/bpti.dcd Info: DCD FREQUENCY 1000 Warning: INITIAL COORDINATES WILL NOT BE WRITTEN TO DCD FILE Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME /usr/tmp/bpti Info: NO RESTART FILE Info: SWITCHING ACTIVE Info: SWITCHING ON 8 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 13.5 Info: MARGIN 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16 Info: ENERGY OUTPUT STEPS 10 Info: TIMING OUTPUT STEPS 100 Info: VELOCITY REASSIGNMENT FREQ 1000 Info: VELOCITY REASSIGNMENT TEMP 25 Info: VELOCITY REASSIGNMENT INCR 25 Info: VELOCITY REASSIGNMENT HOLD 300 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 992897777 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB bpti.pdb Info: STRUCTURE FILE bpti.psf Info: PARAMETER file: XPLOR format! (default) Info: PARAMETERS bpti.par Info: SUMMARY OF PARAMETERS: Info: 130 BONDS Info: 321 ANGLES Info: 383 DIHEDRAL Info: 42 IMPROPER Info: 53 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 875 ATOMS Info: 889 BONDS Info: 1596 ANGLES Info: 2346 DIHEDRALS Info: 137 IMPROPERS Info: 0 EXCLUSIONS Info: 71 DIHEDRALS WITH MULTIPLE PERIODICITY (BASED ON PSF FILE) Info: 2622 DEGREES OF FREEDOM Info: 445 HYDROGEN GROUPS Info: TOTAL MASS = 6389.43 amu Info: TOTAL CHARGE = 6 e Info: ***************************** Info: Entering startup phase 0 with 29975 kB of memory in use. Info: Entering startup phase 1 with 29975 kB of memory in use. Info: Entering startup phase 2 with 30239 kB of memory in use. Info: Entering startup phase 3 with 30239 kB of memory in use. Info: PATCH GRID IS 2 BY 2 BY 2 Info: REMOVING COM VELOCITY 0 0 0 Info: Entering startup phase 4 with 30319 kB of memory in use. Info: Entering startup phase 5 with 30319 kB of memory in use. Info: Entering startup phase 6 with 30319 kB of memory in use. Info: Entering startup phase 7 with 30319 kB of memory in use. Warning: NONZERO IMPRECISION IN COULOMB TABLE: 3.30872e-24 0 Info: Entering startup phase 8 with 30631 kB of memory in use. Info: Finished startup with 31391 kB of memory in use. REASSIGNING VELOCITIES AT STEP 0 TO 25 KELVIN. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 0 91.1652 233.7991 266.4951 8.3079 -1882.7798 -11.9348 0.0000 0.0000 64.6514 -1230.2958 24.8162 ENERGY: 10 100.0286 248.1745 270.2047 9.0982 -1887.5120 -9.2765 0.0000 0.0000 39.4574 -1229.8249 15.1456 ENERGY: 20 103.7564 251.6435 268.7819 8.1196 -1885.1582 -10.6681 0.0000 0.0000 34.1401 -1229.3849 13.1046 ENERGY: 30 106.8098 242.9498 266.6493 8.6537 -1880.9809 -10.5783 0.0000 0.0000 36.9779 -1229.5187 14.1938 ENERGY: 40 99.5097 247.1263 267.1296 9.6790 -1879.1058 -15.4665 0.0000 0.0000 41.2776 -1229.8500 15.8443 ENERGY: 50 103.1432 246.9191 267.3164 9.0763 -1883.2892 -16.5062 0.0000 0.0000 43.5430 -1229.7972 16.7138 ENERGY: 60 105.6553 247.3260 267.3031 8.7671 -1880.7247 -17.5353 0.0000 0.0000 39.7192 -1229.4893 15.2461 ENERGY: 70 109.9847 244.5731 265.3786 8.7498 -1879.6742 -18.9954 0.0000 0.0000 40.4788 -1229.5045 15.5376 ENERGY: 80 103.8720 249.2913 265.2371 9.6141 -1881.2142 -19.4750 0.0000 0.0000 42.9112 -1229.7635 16.4713 ENERGY: 90 103.7097 250.0458 265.2456 8.6155 -1880.5317 -20.8824 0.0000 0.0000 44.0225 -1229.7750 16.8979 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 18=1.2 dCurOverload=1.1994 max=4.59285 avg=3.8293 Info: Refinement at overLoad=1.02 Info: min = 3.82527 processor 1 Info: max = 3.83334 processor 0 Info: total = 7.6586 average = 3.8293 Alg7 finish time: 0.000524. Info: Initial time: 2 CPUs 0.0486219 s/step 0.562754 days/ns 31391 kB memory TIMING: 100 CPU: 8.84518, 0.0486752/step Wall: 8.84518, 0.0486752/step, 0.0662523 hours remaining, 31391 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 100 104.1726 246.9606 264.2745 8.3567 -1874.4399 -18.9384 0.0000 0.0000 40.1052 -1229.5086 15.3943 ENERGY: 110 108.1461 241.4798 262.3350 9.3331 -1874.9653 -16.5452 0.0000 0.0000 40.8028 -1229.4137 15.6620 ENERGY: 120 100.2401 248.5198 262.3039 10.2692 -1877.2858 -16.4029 0.0000 0.0000 42.7818 -1229.5740 16.4216 ENERGY: 130 100.2550 250.5238 262.2671 8.8026 -1883.1768 -12.5815 0.0000 0.0000 44.2103 -1229.6995 16.9700 ENERGY: 140 101.3139 242.5814 263.8873 8.4951 -1879.7472 -9.9713 0.0000 0.0000 43.8158 -1229.6249 16.8186 ENERGY: 150 102.6280 240.8539 265.0223 9.1927 -1881.2867 -10.7810 0.0000 0.0000 44.8458 -1229.5250 17.2139 ENERGY: 160 99.6264 246.9476 263.5906 8.8146 -1884.5998 -8.8774 0.0000 0.0000 44.9840 -1229.5140 17.2670 ENERGY: 170 100.2027 243.6017 262.3126 8.9811 -1881.6869 -8.1534 0.0000 0.0000 45.2039 -1229.5383 17.3513 ENERGY: 180 102.9051 246.3346 262.4374 8.7427 -1886.6310 -9.6940 0.0000 0.0000 46.3830 -1229.5222 17.8040 ENERGY: 190 105.9392 244.9415 264.6832 8.9186 -1892.9773 -9.2208 0.0000 0.0000 48.2276 -1229.4879 18.5120 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 0=1.02 dCurOverload=1.00698 max=3.98656 avg=3.95895 Info: Refinement at overLoad=1.02 Info: min = 3.93133 processor 1 Info: max = 3.98656 processor 0 Info: total = 7.91789 average = 3.95895 TIMING: 200 CPU: 13.0291, 0.0418389/step Wall: 13.0291, 0.0418389/step, 0.0557852 hours remaining, 31391 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 200 101.5784 247.5225 264.8309 8.7113 -1888.8856 -10.5389 0.0000 0.0000 47.2806 -1229.5008 18.1485 ENERGY: 210 96.8421 245.7712 263.7289 8.8637 -1886.0837 -8.2973 0.0000 0.0000 49.5867 -1229.5884 19.0337 ENERGY: 220 100.2994 244.0600 263.5521 8.1625 -1888.4698 -6.9820 0.0000 0.0000 49.8013 -1229.5765 19.1161 ENERGY: 230 102.4402 244.8663 262.2661 8.5807 -1888.3571 -7.0947 0.0000 0.0000 47.8355 -1229.4630 18.3615 ENERGY: 240 100.7348 246.7328 260.9111 8.7676 -1884.5893 -9.4881 0.0000 0.0000 47.4837 -1229.4474 18.2265 ENERGY: 250 100.0704 244.2011 263.1179 8.6749 -1884.9967 -11.3150 0.0000 0.0000 50.6727 -1229.5746 19.4505 ENERGY: 260 103.7812 243.7102 262.9347 7.9955 -1888.6688 -11.6983 0.0000 0.0000 52.3215 -1229.6239 20.0834 ENERGY: 270 104.2585 244.6724 262.3192 7.5076 -1884.9293 -14.7891 0.0000 0.0000 51.4385 -1229.5223 19.7445 ENERGY: 280 105.3497 245.5719 262.4352 8.2081 -1887.2235 -14.5687 0.0000 0.0000 50.7286 -1229.4988 19.4720 ENERGY: 290 104.7052 253.1326 263.4720 9.0056 -1896.7900 -16.6153 0.0000 0.0000 53.4270 -1229.6630 20.5078 Info: Benchmark time: 2 CPUs 0.0415955 s/step 0.48143 days/ns 31391 kB memory TIMING: 300 CPU: 17.1888, 0.041597/step Wall: 17.1888, 0.041597/step, 0.0543071 hours remaining, 31391 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 300 104.3874 249.6682 264.8647 9.0204 -1895.0362 -15.0650 0.0000 0.0000 52.4410 -1229.7195 20.1293 ENERGY: 310 105.1492 251.1531 263.2835 8.0353 -1892.7384 -15.5329 0.0000 0.0000 51.1021 -1229.5480 19.6154 ENERGY: 320 106.5909 245.1188 261.9567 9.4538 -1893.7444 -8.2155 0.0000 0.0000 49.4327 -1229.4070 18.9746 ENERGY: 330 101.4700 246.7235 262.1834 10.6592 -1894.9225 -6.9901 0.0000 0.0000 51.3372 -1229.5394 19.7056 ENERGY: 340 100.0349 242.9702 261.3505 9.2046 -1893.5179 -5.3756 0.0000 0.0000 55.6093 -1229.7241 21.3454 ENERGY: 350 102.4495 241.2454 261.6938 8.7367 -1895.5176 -2.7578 0.0000 0.0000 54.4997 -1229.6503 20.9195 ENERGY: 360 101.7661 246.3421 261.0163 9.4487 -1895.5008 -5.6334 0.0000 0.0000 53.0420 -1229.5190 20.3600 ENERGY: 370 100.5561 242.9595 261.6805 9.9453 -1894.4556 -4.9322 0.0000 0.0000 54.6641 -1229.5824 20.9826 ENERGY: 380 100.5517 249.8790 262.2518 9.2909 -1895.4598 -12.0083 0.0000 0.0000 55.8155 -1229.6792 21.4246 ENERGY: 390 101.5225 250.7734 262.5611 8.2088 -1896.4500 -10.3029 0.0000 0.0000 54.0789 -1229.6082 20.7580 TIMING: 400 CPU: 21.3838, 0.0419502/step Wall: 21.3838, 0.0419502/step, 0.053603 hours remaining, 31391 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 400 100.4259 248.4449 262.4564 8.6988 -1893.8877 -10.9744 0.0000 0.0000 55.3150 -1229.5211 21.2325 ENERGY: 410 104.7671 245.4687 262.2486 9.1413 -1893.9695 -12.4555 0.0000 0.0000 55.2334 -1229.5659 21.2011 ENERGY: 420 98.6412 254.1184 262.8935 9.0378 -1899.0911 -11.9631 0.0000 0.0000 56.6848 -1229.6785 21.7583 ENERGY: 430 98.0331 249.4274 265.3259 9.2877 -1898.2408 -10.4448 0.0000 0.0000 56.9436 -1229.6680 21.8576 ENERGY: 440 100.1811 250.3491 264.8978 8.6958 -1897.2808 -11.0134 0.0000 0.0000 54.6136 -1229.5568 20.9632 ENERGY: 450 104.3959 245.3870 262.3651 8.8438 -1897.3726 -8.5584 0.0000 0.0000 55.4000 -1229.5392 21.2651 ENERGY: 460 98.4294 250.7523 261.2537 10.2005 -1896.8491 -9.4798 0.0000 0.0000 56.1054 -1229.5875 21.5359 ENERGY: 470 98.8050 251.3406 260.4471 9.6281 -1895.4565 -10.5420 0.0000 0.0000 56.2045 -1229.5732 21.5739 ENERGY: 480 102.6966 250.6836 261.2388 9.4532 -1898.1340 -9.7588 0.0000 0.0000 54.3036 -1229.5170 20.8443 ENERGY: 490 105.2820 249.3756 262.3007 9.0061 -1899.3990 -11.4302 0.0000 0.0000 55.3120 -1229.5529 21.2313 Info: Benchmark time: 2 CPUs 0.0417824 s/step 0.483593 days/ns 31391 kB memory TIMING: 500 CPU: 25.5622, 0.0417838/step Wall: 25.5622, 0.0417838/step, 0.0522297 hours remaining, 31391 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 500 102.2665 250.6562 261.8853 10.0065 -1895.0883 -16.9307 0.0000 0.0000 57.5557 -1229.6488 22.0926 ENERGY: 510 104.1999 251.2037 262.6438 10.0865 -1898.5024 -17.8278 0.0000 0.0000 58.5318 -1229.6644 22.4672 ENERGY: 520 103.7433 255.5052 262.5423 8.1436 -1898.5872 -17.2529 0.0000 0.0000 56.3525 -1229.5532 21.6307 ENERGY: 530 102.5888 250.4455 260.9359 8.2955 -1890.7306 -15.4584 0.0000 0.0000 54.4537 -1229.4696 20.9019 ENERGY: 540 101.6910 253.5602 260.7563 9.1104 -1894.2074 -16.0334 0.0000 0.0000 55.5912 -1229.5316 21.3385 ENERGY: 550 102.8826 251.5166 261.7822 9.5836 -1896.0862 -15.5949 0.0000 0.0000 56.2828 -1229.6333 21.6040 ENERGY: 560 100.5107 250.4279 264.1487 9.1367 -1895.3219 -14.3000 0.0000 0.0000 55.7704 -1229.6273 21.4073 ENERGY: 570 99.7812 246.0235 265.7851 8.6114 -1895.6717 -9.8685 0.0000 0.0000 55.8030 -1229.5359 21.4198 ENERGY: 580 101.9941 250.7120 267.6855 9.2028 -1902.1991 -13.2563 0.0000 0.0000 56.3440 -1229.5169 21.6275 ENERGY: 590 99.6551 248.6535 269.0242 9.3203 -1900.2943 -13.4007 0.0000 0.0000 57.4397 -1229.6022 22.0481 TIMING: 600 CPU: 29.7006, 0.0413842/step Wall: 29.7006, 0.0413842/step, 0.0505807 hours remaining, 31391 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 600 100.6130 245.1352 268.1266 8.7058 -1895.4404 -12.9590 0.0000 0.0000 56.1968 -1229.6219 21.5710 ENERGY: 610 102.3591 248.9689 268.3098 8.2091 -1899.3202 -13.1353 0.0000 0.0000 55.0665 -1229.5422 21.1371 ENERGY: 620 105.6482 250.7873 267.1444 9.0240 -1900.3294 -16.7485 0.0000 0.0000 54.9753 -1229.4988 21.1021 ENERGY: 630 100.1534 249.5749 267.1803 10.3824 -1894.0132 -18.3317 0.0000 0.0000 55.4568 -1229.5971 21.2869 ENERGY: 640 101.5593 246.4754 268.7873 8.9088 -1899.1349 -14.0548 0.0000 0.0000 57.7443 -1229.7147 22.1649 ENERGY: 650 102.5161 253.9448 268.9274 7.5550 -1906.3011 -12.5826 0.0000 0.0000 56.2882 -1229.6522 21.6060 ENERGY: 660 104.0441 247.3581 269.0853 9.4775 -1905.5579 -9.3968 0.0000 0.0000 55.4468 -1229.5430 21.2830 ENERGY: 670 104.8661 248.5165 268.5224 10.5504 -1910.6844 -9.0515 0.0000 0.0000 57.7061 -1229.5743 22.1503 ENERGY: 680 102.2133 249.1059 268.4939 8.7863 -1909.9417 -6.4320 0.0000 0.0000 58.1137 -1229.6606 22.3067 ENERGY: 690 100.1459 253.6893 266.9829 7.6025 -1908.5058 -8.2980 0.0000 0.0000 58.7157 -1229.6675 22.5378 TIMING: 700 CPU: 33.8779, 0.0417733/step Wall: 33.8779, 0.0417733/step, 0.0498959 hours remaining, 31391 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 700 105.0239 245.8546 267.7938 8.6883 -1907.3376 -8.1689 0.0000 0.0000 58.5507 -1229.5952 22.4745 ENERGY: 710 105.0045 246.5626 268.7937 10.1095 -1909.8829 -10.1347 0.0000 0.0000 59.9645 -1229.5828 23.0172 ENERGY: 720 102.3910 247.0163 268.8932 9.7436 -1910.4252 -9.1638 0.0000 0.0000 61.9107 -1229.6341 23.7642 ENERGY: 730 101.1813 251.1080 271.0536 8.5169 -1912.8133 -9.0572 0.0000 0.0000 60.3825 -1229.6282 23.1776 ENERGY: 740 102.2837 251.8367 271.0449 7.6896 -1913.6838 -9.3593 0.0000 0.0000 60.6036 -1229.5846 23.2625 ENERGY: 750 103.9967 244.3455 270.1853 9.2551 -1914.7789 -2.7272 0.0000 0.0000 60.1527 -1229.5708 23.0894 ENERGY: 760 101.0487 251.5304 270.5735 10.8869 -1917.9300 -4.5771 0.0000 0.0000 58.8654 -1229.6022 22.5953 ENERGY: 770 102.3702 252.4104 272.7008 9.6652 -1916.8921 -9.6843 0.0000 0.0000 59.7951 -1229.6347 22.9522 ENERGY: 780 100.7808 248.5670 272.6664 7.3604 -1912.0569 -7.7282 0.0000 0.0000 60.7865 -1229.6241 23.3327 ENERGY: 790 104.1905 249.1324 272.8420 7.5994 -1913.6266 -10.1737 0.0000 0.0000 60.4342 -1229.6017 23.1975 TIMING: 800 CPU: 38.1338, 0.042559/step Wall: 38.1338, 0.042559/step, 0.0496522 hours remaining, 31391 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 800 103.6654 247.1853 274.9529 10.5848 -1915.8415 -11.0088 0.0000 0.0000 60.8560 -1229.6060 23.3594 ENERGY: 810 103.1330 250.2419 275.6908 10.2028 -1921.9317 -8.3144 0.0000 0.0000 61.3872 -1229.5903 23.5633 ENERGY: 820 100.2136 250.6750 277.2679 8.2324 -1919.7644 -7.2307 0.0000 0.0000 61.0550 -1229.5513 23.4358 ENERGY: 830 106.4592 246.6953 276.2447 7.3366 -1922.2255 -5.1484 0.0000 0.0000 61.1106 -1229.5275 23.4571 ENERGY: 840 102.0589 249.5717 275.9284 9.8934 -1920.0577 -7.7872 0.0000 0.0000 60.8529 -1229.5395 23.3582 ENERGY: 850 104.5249 245.6616 278.0062 10.2823 -1922.1721 -7.6969 0.0000 0.0000 61.8114 -1229.5826 23.7261 ENERGY: 860 104.2714 249.3962 279.8355 8.4409 -1925.4170 -7.4673 0.0000 0.0000 61.3652 -1229.5752 23.5548 ENERGY: 870 105.2197 248.0706 282.2561 8.1165 -1929.2669 -5.8612 0.0000 0.0000 61.9205 -1229.5447 23.7680 ENERGY: 880 103.3292 251.2710 282.7508 8.7836 -1931.1311 -7.2716 0.0000 0.0000 62.7309 -1229.5372 24.0790 ENERGY: 890 107.9692 249.6999 283.4001 9.8090 -1934.0986 -8.6413 0.0000 0.0000 62.3112 -1229.5505 23.9179 TIMING: 900 CPU: 42.4226, 0.0428877/step Wall: 42.4226, 0.0428877/step, 0.0488444 hours remaining, 31391 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 900 107.9182 249.5070 283.8252 9.3659 -1935.5426 -7.4062 0.0000 0.0000 62.7628 -1229.5697 24.0913 ENERGY: 910 107.5156 248.3613 284.8354 8.2397 -1934.7264 -6.8009 0.0000 0.0000 63.0144 -1229.5608 24.1879 ENERGY: 920 106.9110 250.6362 285.4312 7.9996 -1935.7369 -8.1789 0.0000 0.0000 63.3765 -1229.5612 24.3269 ENERGY: 930 103.9513 250.3369 284.8964 9.4158 -1936.8367 -6.6168 0.0000 0.0000 65.2468 -1229.6063 25.0448 ENERGY: 940 107.4178 246.3314 284.3567 9.7181 -1941.3718 -1.1977 0.0000 0.0000 65.1267 -1229.6187 24.9986 ENERGY: 950 104.0265 251.2037 284.5801 8.5567 -1945.0363 3.5558 0.0000 0.0000 63.5387 -1229.5748 24.3891 ENERGY: 960 103.9684 246.0610 284.0056 7.6790 -1943.3092 9.3372 0.0000 0.0000 62.7175 -1229.5405 24.0739 ENERGY: 970 104.2040 247.7103 281.1627 8.8502 -1947.5518 11.1975 0.0000 0.0000 64.8635 -1229.5636 24.8976 ENERGY: 980 108.5263 244.7627 280.9089 9.5524 -1949.5756 10.8434 0.0000 0.0000 65.3851 -1229.5968 25.0978 ENERGY: 990 101.9440 251.1538 280.4148 8.9037 -1953.6763 15.5436 0.0000 0.0000 66.1069 -1229.6095 25.3749 REASSIGNING VELOCITIES AT STEP 1000 TO 50 KELVIN. TIMING: 1000 CPU: 46.7555, 0.0433295/step Wall: 46.7555, 0.0433295/step, 0.0481439 hours remaining, 31399 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1000 103.7277 248.8943 279.9354 8.8850 -1949.7084 13.8736 0.0000 0.0000 127.5325 -1166.8599 48.9529 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 1000 ENERGY: 1010 116.0903 265.6757 283.9478 10.6277 -1951.7855 15.5842 0.0000 0.0000 93.5710 -1166.2890 35.9169 ENERGY: 1020 126.2768 267.8490 286.1013 10.7905 -1951.2174 8.4214 0.0000 0.0000 86.0236 -1165.7547 33.0199 ENERGY: 1030 118.6248 270.5627 287.3150 11.0741 -1947.3454 7.3307 0.0000 0.0000 86.6073 -1165.8307 33.2439 ENERGY: 1040 114.9031 263.7101 287.8447 9.2539 -1944.1112 9.4043 0.0000 0.0000 92.8433 -1166.1517 35.6376 ENERGY: 1050 118.7484 264.1362 285.6299 11.0742 -1945.5177 6.0006 0.0000 0.0000 93.8413 -1166.0871 36.0207 ENERGY: 1060 121.6613 270.0178 285.8772 12.3307 -1954.1637 7.5733 0.0000 0.0000 90.9049 -1165.7985 34.8935 ENERGY: 1070 120.0545 265.8845 286.2322 11.6387 -1956.7811 13.1219 0.0000 0.0000 93.9984 -1165.8509 36.0810 ENERGY: 1080 121.1436 264.6365 286.0520 9.5948 -1948.3117 1.3470 0.0000 0.0000 99.4027 -1166.1351 38.1554 ENERGY: 1090 120.0804 269.5866 285.4492 9.9433 -1951.3986 1.1354 0.0000 0.0000 99.1132 -1166.0906 38.0443 TIMING: 1100 CPU: 51.0978, 0.0434223/step Wall: 51.0978, 0.0434223/step, 0.0470408 hours remaining, 31399 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1100 122.8852 276.7475 284.0495 11.1982 -1951.0278 0.1755 0.0000 0.0000 90.2780 -1165.6940 34.6529 ENERGY: 1110 124.1771 271.3448 283.9601 12.7101 -1945.3713 -3.8972 0.0000 0.0000 91.5228 -1165.5536 35.1307 ENERGY: 1120 120.1523 272.9921 285.5120 11.0473 -1943.2823 -5.4312 0.0000 0.0000 93.3099 -1165.6999 35.8167 ENERGY: 1130 119.6298 273.9333 282.5114 10.2929 -1943.5201 -4.1700 0.0000 0.0000 95.4804 -1165.8423 36.6498 ENERGY: 1140 120.0870 272.3975 281.6007 11.1310 -1941.4665 -6.9966 0.0000 0.0000 97.4296 -1165.8174 37.3980 ENERGY: 1150 127.2224 265.5576 281.5032 12.4398 -1945.9658 -3.9150 0.0000 0.0000 97.4364 -1165.7214 37.4006 ENERGY: 1160 120.4571 273.1584 282.7855 11.1740 -1949.3789 0.4946 0.0000 0.0000 95.6183 -1165.6910 36.7028 ENERGY: 1170 125.2176 274.8683 282.8123 9.7095 -1948.2988 -6.2350 0.0000 0.0000 96.2284 -1165.6977 36.9369 ENERGY: 1180 121.4484 266.7165 281.9277 9.5241 -1932.4943 -7.2801 0.0000 0.0000 94.5221 -1165.6356 36.2820 ENERGY: 1190 123.8576 273.4810 278.3871 11.6696 -1938.3965 -7.7643 0.0000 0.0000 93.1962 -1165.5693 35.7731 TIMING: 1200 CPU: 55.4062, 0.043084/step Wall: 55.4062, 0.043084/step, 0.0454776 hours remaining, 31407 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1200 123.4163 276.9471 278.4365 13.1798 -1949.3223 -3.4942 0.0000 0.0000 95.1982 -1165.6385 36.5415 ENERGY: 1210 119.2181 272.1550 278.8767 10.4551 -1942.7612 -1.6451 0.0000 0.0000 97.9155 -1165.7858 37.5845 ENERGY: 1220 123.0233 269.0232 278.9786 9.1529 -1946.6391 1.3906 0.0000 0.0000 99.2565 -1165.8140 38.0993 ENERGY: 1230 125.8660 276.1370 280.4558 10.9591 -1953.4041 -3.1885 0.0000 0.0000 97.4839 -1165.6907 37.4189 ENERGY: 1240 120.2968 274.2511 282.2470 12.2915 -1955.0061 1.7712 0.0000 0.0000 98.4691 -1165.6794 37.7970 ENERGY: 1250 117.5483 270.4391 284.8592 11.7568 -1954.3089 5.9420 0.0000 0.0000 97.9575 -1165.8059 37.6007 ENERGY: 1260 121.7456 276.6504 284.5066 9.9386 -1958.3320 0.4968 0.0000 0.0000 99.1078 -1165.8862 38.0422 ENERGY: 1270 115.9608 278.0716 284.0933 11.3306 -1963.2090 6.3266 0.0000 0.0000 101.5979 -1165.8282 38.9980 ENERGY: 1280 120.3118 265.6546 281.2198 12.4368 -1955.0384 3.1226 0.0000 0.0000 106.4509 -1165.8419 40.8608 ENERGY: 1290 124.8505 268.9817 277.6032 11.6207 -1956.7051 1.8866 0.0000 0.0000 105.7671 -1165.9954 40.5983 TIMING: 1300 CPU: 59.6694, 0.0426326/step Wall: 59.6694, 0.0426326/step, 0.0438169 hours remaining, 31407 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1300 119.7144 275.5250 277.2582 10.2327 -1955.4626 0.7023 0.0000 0.0000 105.9109 -1166.1191 40.6535 ENERGY: 1310 119.1917 276.6006 279.0531 11.4772 -1955.7583 -3.5349 0.0000 0.0000 106.9541 -1166.0163 41.0540 ENERGY: 1320 123.2826 284.2602 280.2180 12.9187 -1962.6476 -7.9862 0.0000 0.0000 104.1210 -1165.8334 39.9665 ENERGY: 1330 121.6661 284.2653 280.7676 12.4703 -1965.9138 -3.3207 0.0000 0.0000 104.1708 -1165.8943 39.9856 ENERGY: 1340 121.2631 281.1366 279.3952 10.9615 -1965.3698 2.8384 0.0000 0.0000 103.7288 -1166.0462 39.8160 ENERGY: 1350 112.6563 283.7476 279.9930 11.0811 -1964.4058 0.9079 0.0000 0.0000 109.9231 -1166.0968 42.1936 ENERGY: 1360 118.7366 276.8355 281.0981 12.7784 -1961.0482 -1.1314 0.0000 0.0000 106.7737 -1165.9574 40.9847 ENERGY: 1370 119.6020 272.1586 280.3793 11.7185 -1957.7428 1.4145 0.0000 0.0000 106.5908 -1165.8791 40.9145 ENERGY: 1380 118.7182 271.6465 278.9031 10.5331 -1955.2800 4.8015 0.0000 0.0000 104.7850 -1165.8926 40.2214 ENERGY: 1390 114.9068 275.7556 279.8596 10.7073 -1955.7033 4.4887 0.0000 0.0000 104.1043 -1165.8810 39.9601 TIMING: 1400 CPU: 63.9106, 0.0424115/step Wall: 63.9106, 0.0424115/step, 0.0424115 hours remaining, 31407 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1400 118.2833 268.5989 279.5444 11.2965 -1953.9913 2.6472 0.0000 0.0000 107.7897 -1165.8313 41.3747 ENERGY: 1410 117.1826 280.0040 278.6960 11.2045 -1959.3380 0.7260 0.0000 0.0000 105.7401 -1165.7847 40.5880 ENERGY: 1420 120.5789 274.4457 278.9098 10.5743 -1961.3142 2.9971 0.0000 0.0000 107.9681 -1165.8403 41.4432 ENERGY: 1430 117.6856 278.1717 276.7437 10.0882 -1961.5970 5.2181 0.0000 0.0000 107.8252 -1165.8645 41.3883 ENERGY: 1440 116.0877 287.6951 273.9956 10.1122 -1958.8989 0.7339 0.0000 0.0000 104.4753 -1165.7990 40.1025 ENERGY: 1450 120.3751 279.9108 270.5240 11.2538 -1955.8581 2.0725 0.0000 0.0000 105.9634 -1165.7585 40.6737 ENERGY: 1460 121.7216 276.6474 270.3168 12.7468 -1957.3890 2.9421 0.0000 0.0000 107.2835 -1165.7308 41.1804 ENERGY: 1470 120.1262 269.1223 269.6100 9.7214 -1950.2580 6.7589 0.0000 0.0000 109.2047 -1165.7145 41.9179 ENERGY: 1480 118.4845 273.1548 270.9238 9.8085 -1952.2416 3.7783 0.0000 0.0000 110.3478 -1165.7439 42.3566 ENERGY: 1490 121.5203 273.5394 274.1649 11.2570 -1955.2493 1.4902 0.0000 0.0000 107.4877 -1165.7899 41.2588 TIMING: 1500 CPU: 68.1486, 0.0423799/step Wall: 68.1486, 0.0423799/step, 0.0412027 hours remaining, 31415 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1500 118.5320 275.6783 278.0660 10.6927 -1957.2007 5.3737 0.0000 0.0000 103.0559 -1165.8022 39.5576 ENERGY: 1510 114.7398 274.1697 279.5471 9.5429 -1958.1213 5.7291 0.0000 0.0000 108.5674 -1165.8255 41.6732 ENERGY: 1520 117.1488 281.6391 277.9604 10.3043 -1960.6081 -1.1817 0.0000 0.0000 108.9935 -1165.7437 41.8368 ENERGY: 1530 121.1127 281.6162 274.3971 11.1313 -1959.0080 -3.5367 0.0000 0.0000 108.6021 -1165.6855 41.6865 ENERGY: 1540 118.6204 279.2800 270.6330 10.6623 -1956.9742 -1.5159 0.0000 0.0000 113.5630 -1165.7314 43.5908 ENERGY: 1550 127.1332 276.8593 269.0756 9.7584 -1958.0396 -3.0702 0.0000 0.0000 112.5020 -1165.7813 43.1835 ENERGY: 1560 122.9595 286.6526 269.5379 10.5012 -1964.0637 -5.5105 0.0000 0.0000 114.0487 -1165.8742 43.7772 ENERGY: 1570 115.9068 284.9607 269.3778 10.6613 -1964.2472 0.0494 0.0000 0.0000 117.3735 -1165.9178 45.0534 ENERGY: 1580 116.5970 288.2895 269.2768 9.6998 -1964.8112 1.8782 0.0000 0.0000 113.2023 -1165.8676 43.4523 ENERGY: 1590 119.8064 275.4665 269.6041 11.0947 -1967.7386 9.1416 0.0000 0.0000 116.7014 -1165.9238 44.7954 TIMING: 1600 CPU: 72.3632, 0.0421467/step Wall: 72.3632, 0.0421467/step, 0.0398052 hours remaining, 31415 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1600 118.6407 277.4149 272.4268 11.0953 -1970.2080 6.6390 0.0000 0.0000 118.0026 -1165.9887 45.2949 ENERGY: 1610 116.0793 275.2677 274.3465 10.7881 -1969.0139 6.4815 0.0000 0.0000 120.0341 -1166.0167 46.0747 ENERGY: 1620 115.5084 279.4994 273.3725 11.1312 -1970.8444 4.8957 0.0000 0.0000 120.4798 -1165.9573 46.2457 ENERGY: 1630 121.4574 277.3786 271.8378 11.3704 -1973.4694 7.0035 0.0000 0.0000 118.5145 -1165.9071 45.4914 ENERGY: 1640 117.0995 283.0448 272.7732 12.3259 -1976.3078 6.4767 0.0000 0.0000 118.6218 -1165.9659 45.5326 ENERGY: 1650 116.3768 285.9605 274.2526 11.8496 -1981.4877 4.6429 0.0000 0.0000 122.3656 -1166.0398 46.9696 ENERGY: 1660 121.7533 283.3463 276.4528 11.5107 -1982.6679 3.9163 0.0000 0.0000 119.7192 -1165.9692 45.9538 ENERGY: 1670 123.0306 280.3881 278.3018 11.8489 -1979.6647 1.2833 0.0000 0.0000 118.9478 -1165.8642 45.6577 ENERGY: 1680 126.3692 283.8078 277.7954 12.1109 -1984.1441 -2.3565 0.0000 0.0000 120.5800 -1165.8372 46.2842 ENERGY: 1690 125.9283 286.1742 279.6958 12.3843 -1984.8579 -8.8286 0.0000 0.0000 123.5915 -1165.9125 47.4402 TIMING: 1700 CPU: 76.5436, 0.0418036/step Wall: 76.5436, 0.0418036/step, 0.03832 hours remaining, 31431 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1700 117.9391 281.5405 284.5759 11.9517 -1984.0809 -6.0875 0.0000 0.0000 128.1612 -1166.0000 49.1942 ENERGY: 1710 123.2056 281.4272 287.0302 11.8407 -1992.8594 -4.4199 0.0000 0.0000 127.8434 -1165.9321 49.0723 ENERGY: 1720 123.7440 282.9503 287.5805 10.7937 -1992.1320 -6.5926 0.0000 0.0000 127.8273 -1165.8287 49.0661 ENERGY: 1730 120.5179 277.3552 291.2324 10.6900 -1995.5141 1.7986 0.0000 0.0000 128.1142 -1165.8057 49.1762 ENERGY: 1740 119.8762 279.7612 293.2170 13.0913 -2001.6449 2.9506 0.0000 0.0000 126.9365 -1165.8121 48.7241 ENERGY: 1750 116.8906 282.6842 292.5112 11.5023 -2004.0050 4.8975 0.0000 0.0000 129.7195 -1165.7997 49.7924 ENERGY: 1760 118.4055 279.2800 294.0233 11.0147 -2004.6976 6.4059 0.0000 0.0000 129.8379 -1165.7303 49.8378 ENERGY: 1770 115.5312 282.9409 297.5377 11.6354 -2006.8148 5.4251 0.0000 0.0000 128.0282 -1165.7163 49.1432 ENERGY: 1780 124.8981 285.0200 298.2419 11.8530 -2013.4353 1.6774 0.0000 0.0000 125.9972 -1165.7477 48.3636 ENERGY: 1790 123.7138 281.8169 297.4367 10.5475 -2013.6189 9.4400 0.0000 0.0000 124.9375 -1165.7266 47.9568 TIMING: 1800 CPU: 80.7387, 0.041951/step Wall: 80.7387, 0.041951/step, 0.0372898 hours remaining, 31431 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1800 122.4363 291.8697 298.4240 10.5246 -2021.7779 9.3007 0.0000 0.0000 123.5333 -1165.6892 47.4178 ENERGY: 1810 128.1058 292.4686 300.0701 12.2155 -2031.7932 7.3105 0.0000 0.0000 125.9266 -1165.6960 48.3365 ENERGY: 1820 123.5768 285.7098 303.5335 13.2923 -2031.4425 13.4364 0.0000 0.0000 126.1824 -1165.7112 48.4347 ENERGY: 1830 118.0884 292.1989 305.1595 11.7485 -2029.6084 12.0576 0.0000 0.0000 124.6502 -1165.7053 47.8465 ENERGY: 1840 122.0444 288.6470 305.8953 10.4738 -2032.5260 13.2466 0.0000 0.0000 126.5056 -1165.7133 48.5588 ENERGY: 1850 118.6999 296.4295 306.7437 11.8681 -2035.2785 11.0617 0.0000 0.0000 124.6818 -1165.7938 47.8587 ENERGY: 1860 123.1687 288.7879 304.5450 12.8976 -2035.4490 13.4472 0.0000 0.0000 126.7080 -1165.8945 48.6364 ENERGY: 1870 123.2819 289.8284 303.3211 11.8884 -2033.8113 14.4026 0.0000 0.0000 125.2373 -1165.8516 48.0719 ENERGY: 1880 123.6228 293.1781 301.7297 11.1851 -2025.8270 6.6347 0.0000 0.0000 123.7080 -1165.7687 47.4849 ENERGY: 1890 121.7343 291.8714 298.6872 11.4781 -2027.1007 9.8292 0.0000 0.0000 127.6923 -1165.8081 49.0143 TIMING: 1900 CPU: 84.976, 0.0423731/step Wall: 84.976, 0.0423731/step, 0.036488 hours remaining, 31431 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1900 120.3636 296.1310 299.0334 11.7388 -2027.4964 10.3686 0.0000 0.0000 123.9569 -1165.9042 47.5804 ENERGY: 1910 120.0290 292.0757 298.2736 11.3769 -2026.1927 13.4294 0.0000 0.0000 125.0383 -1165.9697 47.9955 ENERGY: 1920 123.2003 295.4206 298.2693 12.1596 -2032.5337 18.1081 0.0000 0.0000 119.4989 -1165.8770 45.8692 ENERGY: 1930 121.0263 290.8221 298.2249 11.6773 -2030.5528 17.9577 0.0000 0.0000 124.9817 -1165.8628 47.9738 ENERGY: 1940 120.1372 293.5719 296.4513 11.5674 -2036.2370 22.6303 0.0000 0.0000 125.9625 -1165.9164 48.3503 ENERGY: 1950 117.1178 294.4675 296.5497 12.3842 -2042.9771 25.4478 0.0000 0.0000 131.0171 -1165.9930 50.2905 ENERGY: 1960 114.4041 300.0653 297.0935 13.1523 -2048.4309 31.1684 0.0000 0.0000 126.6113 -1165.9360 48.5993 ENERGY: 1970 121.9688 293.3845 297.4886 13.7429 -2049.3399 32.4074 0.0000 0.0000 124.5078 -1165.8400 47.7919 ENERGY: 1980 120.6909 297.7151 293.7292 12.1896 -2037.5182 20.6800 0.0000 0.0000 126.6679 -1165.8454 48.6210 ENERGY: 1990 117.9349 295.3086 297.3937 11.6024 -2033.8961 18.4056 0.0000 0.0000 127.2801 -1165.9708 48.8560 REASSIGNING VELOCITIES AT STEP 2000 TO 75 KELVIN. TIMING: 2000 CPU: 89.1871, 0.0421108/step Wall: 89.1871, 0.0421108/step, 0.0350923 hours remaining, 31447 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2000 117.2327 289.0172 298.8202 12.0385 -2032.1889 17.1164 0.0000 0.0000 203.1359 -1094.8279 77.9730 WRITING COORDINATES TO DCD FILE AT STEP 2000 ENERGY: 2010 133.6452 321.2974 307.5385 16.8082 -2038.0520 13.2884 0.0000 0.0000 151.6632 -1093.8111 58.2154 ENERGY: 2020 139.4247 322.0882 302.1262 14.7834 -2034.0282 16.6179 0.0000 0.0000 145.9639 -1093.0240 56.0277 ENERGY: 2030 138.1575 320.1946 303.1730 16.5460 -2040.4193 21.2162 0.0000 0.0000 147.8653 -1093.2668 56.7576 ENERGY: 2040 132.6064 326.2985 305.7410 16.1935 -2051.2940 18.2935 0.0000 0.0000 158.2823 -1093.8790 60.7561 ENERGY: 2050 140.8949 323.5106 306.6863 14.1821 -2056.9044 19.7680 0.0000 0.0000 158.1260 -1093.7364 60.6961 ENERGY: 2060 141.7434 315.7052 310.5873 12.9189 -2050.5617 20.5888 0.0000 0.0000 155.7402 -1093.2780 59.7803 ENERGY: 2070 144.1548 309.7456 305.9979 14.2912 -2044.0849 14.3632 0.0000 0.0000 162.1596 -1093.3726 62.2444 ENERGY: 2080 139.2033 309.1805 306.0379 13.5444 -2044.1694 14.4255 0.0000 0.0000 168.0017 -1093.7760 64.4869 ENERGY: 2090 136.5442 312.8171 311.0343 12.5283 -2047.8056 16.3179 0.0000 0.0000 164.7698 -1093.7940 63.2463 TIMING: 2100 CPU: 93.4089, 0.0422185/step Wall: 93.4089, 0.0422185/step, 0.0340093 hours remaining, 31447 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2100 136.5989 303.7849 310.4493 14.8364 -2034.5664 13.8674 0.0000 0.0000 161.5480 -1093.4816 62.0097 ENERGY: 2110 141.7264 304.1039 306.2990 16.0905 -2029.4221 5.2758 0.0000 0.0000 162.5628 -1093.3637 62.3992 ENERGY: 2120 143.1197 305.9553 306.2468 14.4076 -2026.6470 2.8906 0.0000 0.0000 160.5565 -1093.4704 61.6291 ENERGY: 2130 140.1707 305.9999 305.7674 14.2680 -2030.7092 7.5894 0.0000 0.0000 163.3406 -1093.5732 62.6977 ENERGY: 2140 137.7272 310.8421 308.7894 14.0351 -2037.2935 6.4826 0.0000 0.0000 165.8303 -1093.5868 63.6534 ENERGY: 2150 136.0698 314.3036 308.6427 14.3877 -2040.9094 9.6326 0.0000 0.0000 164.4134 -1093.4597 63.1095 ENERGY: 2160 151.1733 310.6438 309.1134 15.1512 -2048.2268 9.9770 0.0000 0.0000 158.9639 -1093.2042 61.0178 ENERGY: 2170 153.8946 311.1380 312.6497 14.2380 -2051.3369 9.2293 0.0000 0.0000 157.1351 -1093.0522 60.3158 ENERGY: 2180 149.3565 312.5398 309.5176 15.5964 -2046.2807 7.9171 0.0000 0.0000 158.2315 -1093.1218 60.7366 ENERGY: 2190 150.8944 309.8520 306.7281 14.6209 -2042.0894 4.1593 0.0000 0.0000 162.5487 -1093.2860 62.3938 TIMING: 2200 CPU: 97.6068, 0.0419785/step Wall: 97.6068, 0.0419785/step, 0.0326499 hours remaining, 31447 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2200 152.0652 302.0280 311.1016 14.3744 -2034.4112 -4.7964 0.0000 0.0000 166.3038 -1093.3345 63.8352 ENERGY: 2210 142.5626 309.0160 309.9284 12.5059 -2036.0256 -2.2647 0.0000 0.0000 170.9499 -1093.3274 65.6185 ENERGY: 2220 142.7310 310.2195 308.5073 12.9628 -2030.6164 -2.4701 0.0000 0.0000 165.3858 -1093.2800 63.4828 ENERGY: 2230 138.6413 301.7871 309.1552 13.6846 -2029.0685 5.0619 0.0000 0.0000 167.4734 -1093.2648 64.2841 ENERGY: 2240 141.9902 305.2307 309.2567 12.6795 -2031.2965 10.2464 0.0000 0.0000 158.7374 -1093.1556 60.9308 ENERGY: 2250 140.2061 316.0830 303.7814 11.8789 -2030.9501 7.5225 0.0000 0.0000 158.3161 -1093.1621 60.7691 ENERGY: 2260 137.9387 304.3175 304.1752 13.9860 -2023.1224 4.8891 0.0000 0.0000 164.5532 -1093.2628 63.1632 ENERGY: 2270 139.7124 310.0994 304.9662 16.7482 -2026.0382 0.1812 0.0000 0.0000 161.0666 -1093.2640 61.8249 ENERGY: 2280 154.5513 308.1809 299.9974 12.5150 -2031.3761 -2.4665 0.0000 0.0000 165.2346 -1093.3634 63.4247 ENERGY: 2290 141.3697 316.1760 304.0341 11.4316 -2034.2126 1.2123 0.0000 0.0000 166.4642 -1093.5247 63.8967 TIMING: 2300 CPU: 101.817, 0.0421025/step Wall: 101.817, 0.0421025/step, 0.0315769 hours remaining, 31447 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2300 139.6731 309.7802 306.7296 15.0054 -2029.4948 0.8718 0.0000 0.0000 163.8686 -1093.5662 62.9004 ENERGY: 2310 153.2158 311.6321 303.5869 17.4968 -2041.6619 -1.5487 0.0000 0.0000 163.9082 -1093.3708 62.9156 ENERGY: 2320 146.6890 306.4506 298.8413 13.1911 -2030.8918 3.6874 0.0000 0.0000 168.7963 -1093.2362 64.7919 ENERGY: 2330 134.3547 319.7665 302.0048 14.2204 -2038.7232 4.5587 0.0000 0.0000 170.4979 -1093.3203 65.4450 ENERGY: 2340 147.6867 311.3000 306.8890 16.4109 -2045.9580 -0.8395 0.0000 0.0000 171.0604 -1093.4504 65.6610 ENERGY: 2350 145.4387 319.4718 305.3693 15.3829 -2052.9375 2.9130 0.0000 0.0000 170.9276 -1093.4343 65.6100 ENERGY: 2360 135.5358 314.5759 304.6919 14.3286 -2038.1989 4.7853 0.0000 0.0000 170.9060 -1093.3753 65.6017 ENERGY: 2370 140.0608 307.5008 305.7948 13.1215 -2031.4357 5.4603 0.0000 0.0000 166.1067 -1093.3909 63.7595 ENERGY: 2380 137.5791 305.4767 305.8992 13.1678 -2033.5369 7.9747 0.0000 0.0000 169.9872 -1093.4522 65.2490 ENERGY: 2390 142.3629 304.0163 304.2772 12.7691 -2034.7070 12.0073 0.0000 0.0000 165.9422 -1093.3320 63.6964 TIMING: 2400 CPU: 106.023, 0.0420574/step Wall: 106.023, 0.0420574/step, 0.0303748 hours remaining, 31447 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2400 139.2065 298.0985 303.2844 14.6500 -2028.0572 12.9086 0.0000 0.0000 166.5868 -1093.3223 63.9438 ENERGY: 2410 133.1497 304.2720 300.5400 14.9025 -2030.2672 15.0442 0.0000 0.0000 168.8434 -1093.5153 64.8100 ENERGY: 2420 129.3618 314.3010 302.8842 11.7540 -2035.6425 9.0464 0.0000 0.0000 174.6659 -1093.6292 67.0449 ENERGY: 2430 128.7704 306.5337 304.8127 12.7430 -2031.0994 12.4875 0.0000 0.0000 172.3163 -1093.4358 66.1430 ENERGY: 2440 140.7300 299.4146 305.0944 14.9308 -2032.9346 10.0234 0.0000 0.0000 169.4381 -1093.3032 65.0383 ENERGY: 2450 140.2245 306.8444 304.2779 13.9016 -2040.1750 10.0985 0.0000 0.0000 171.3780 -1093.4502 65.7828 ENERGY: 2460 140.5020 300.2593 305.2326 12.4122 -2033.4412 8.5821 0.0000 0.0000 172.9705 -1093.4824 66.3941 ENERGY: 2470 136.7026 306.4612 306.9543 12.7141 -2032.7820 7.3295 0.0000 0.0000 169.4139 -1093.2063 65.0290 ENERGY: 2480 150.1303 301.9312 308.0777 14.5998 -2041.0678 4.5885 0.0000 0.0000 168.6449 -1093.0953 64.7338 ENERGY: 2490 137.0590 314.4454 303.7131 15.1086 -2041.0561 5.8600 0.0000 0.0000 171.5422 -1093.3278 65.8459 TIMING: 2500 CPU: 110.259, 0.0423634/step Wall: 110.259, 0.0423634/step, 0.029419 hours remaining, 31463 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2500 133.9206 309.4448 300.9890 12.8166 -2039.7987 8.9929 0.0000 0.0000 180.0930 -1093.5418 69.1281 ENERGY: 2510 144.1645 312.7231 298.7171 12.1973 -2035.5901 -3.0701 0.0000 0.0000 177.4959 -1093.3623 68.1312 ENERGY: 2520 152.7644 309.5305 293.8617 12.0267 -2035.8736 3.9621 0.0000 0.0000 170.6509 -1093.0773 65.5038 ENERGY: 2530 139.6760 318.8697 292.1088 13.7629 -2033.8855 3.4640 0.0000 0.0000 172.9437 -1093.0604 66.3838 ENERGY: 2540 144.2238 313.9243 289.6020 13.4340 -2041.0519 7.7041 0.0000 0.0000 178.9640 -1093.1996 68.6947 ENERGY: 2550 144.1906 310.9685 289.2243 12.2297 -2040.8290 11.3290 0.0000 0.0000 179.5800 -1093.3070 68.9312 ENERGY: 2560 142.8684 302.2403 288.1542 13.5987 -2041.1264 20.4602 0.0000 0.0000 180.4259 -1093.3786 69.2559 ENERGY: 2570 136.6220 313.5248 287.0454 16.1347 -2041.2931 12.5707 0.0000 0.0000 182.0337 -1093.3619 69.8730 ENERGY: 2580 135.5931 311.3932 291.9789 15.3581 -2036.7908 7.3373 0.0000 0.0000 181.7954 -1093.3349 69.7815 ENERGY: 2590 135.9171 293.4150 298.0915 13.3496 -2034.1102 10.0650 0.0000 0.0000 189.8260 -1093.4459 72.8641 TIMING: 2600 CPU: 114.546, 0.042865/step Wall: 114.546, 0.042865/step, 0.0285766 hours remaining, 31487 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2600 140.3151 297.2342 297.5507 11.9092 -2032.9748 5.3913 0.0000 0.0000 187.1215 -1093.4527 71.8259 ENERGY: 2610 135.6976 301.9620 293.8090 12.8845 -2029.6553 2.7936 0.0000 0.0000 189.1690 -1093.3398 72.6119 ENERGY: 2620 136.8639 310.9105 290.3837 12.2643 -2027.2802 -3.0989 0.0000 0.0000 186.7495 -1093.2072 71.6832 ENERGY: 2630 141.1078 309.4340 294.2327 12.1236 -2037.9984 4.0495 0.0000 0.0000 183.7570 -1093.2939 70.5345 ENERGY: 2640 145.4190 305.7922 297.8031 11.7096 -2039.4411 5.1444 0.0000 0.0000 180.0373 -1093.5355 69.1067 ENERGY: 2650 140.6863 312.3722 293.6572 12.4227 -2037.1609 2.8595 0.0000 0.0000 181.5575 -1093.6055 69.6902 ENERGY: 2660 133.9336 319.3644 291.2589 14.2927 -2034.9941 4.6162 0.0000 0.0000 178.1431 -1093.3853 68.3796 ENERGY: 2670 133.6534 315.9870 295.6062 13.9744 -2040.5423 3.4238 0.0000 0.0000 184.5247 -1093.3728 70.8292 ENERGY: 2680 140.9976 307.7912 295.8946 13.7640 -2035.6765 1.6446 0.0000 0.0000 182.0848 -1093.4997 69.8926 ENERGY: 2690 139.9740 315.0622 291.9361 14.4603 -2035.4998 -0.6424 0.0000 0.0000 181.1838 -1093.5259 69.5468 TIMING: 2700 CPU: 118.818, 0.0427192/step Wall: 118.818, 0.0427192/step, 0.0272928 hours remaining, 31495 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2700 137.1963 311.8936 292.4174 14.2555 -2032.6486 4.2101 0.0000 0.0000 179.2892 -1093.3866 68.8195 ENERGY: 2710 147.7230 305.6902 298.4070 13.8063 -2038.3189 0.3000 0.0000 0.0000 179.0500 -1093.3423 68.7277 ENERGY: 2720 145.5368 302.8281 300.2250 14.8992 -2026.2454 -6.9700 0.0000 0.0000 176.3470 -1093.3792 67.6902 ENERGY: 2730 138.8080 303.7541 292.0064 12.3722 -2021.8599 -1.1543 0.0000 0.0000 182.6388 -1093.4347 70.1053 ENERGY: 2740 140.3571 304.6621 287.4041 13.0378 -2023.7732 -0.4388 0.0000 0.0000 185.3801 -1093.3707 71.1575 ENERGY: 2750 147.7872 306.8245 289.6778 15.0528 -2033.8869 1.1169 0.0000 0.0000 180.1385 -1093.2892 69.1456 ENERGY: 2760 153.0673 308.8093 291.6074 14.4207 -2041.4662 4.1915 0.0000 0.0000 176.0292 -1093.3408 67.5682 ENERGY: 2770 148.0563 308.4621 292.8283 12.3631 -2035.9731 3.2066 0.0000 0.0000 177.6776 -1093.3791 68.2009 ENERGY: 2780 145.3509 307.9199 289.0965 12.0290 -2037.6489 3.3354 0.0000 0.0000 186.5513 -1093.3659 71.6071 ENERGY: 2790 139.3128 306.0419 292.8416 15.2300 -2035.2099 6.6163 0.0000 0.0000 181.8610 -1093.3063 69.8067 TIMING: 2800 CPU: 123.109, 0.0429149/step Wall: 123.109, 0.0429149/step, 0.0262258 hours remaining, 31495 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2800 133.4959 315.4041 297.0320 15.7026 -2039.7078 2.9745 0.0000 0.0000 181.7545 -1093.3442 69.7658 ENERGY: 2810 137.7680 300.0135 299.0742 15.9760 -2038.0428 2.1414 0.0000 0.0000 189.7017 -1093.3681 72.8163 ENERGY: 2820 139.8066 296.8267 299.4343 14.8929 -2032.1837 -0.8065 0.0000 0.0000 188.7512 -1093.2786 72.4515 ENERGY: 2830 136.9453 310.9262 299.0197 14.3070 -2036.0499 1.5062 0.0000 0.0000 180.2024 -1093.1430 69.1701 ENERGY: 2840 140.4459 308.8610 297.9628 14.0446 -2036.5291 6.3538 0.0000 0.0000 175.7574 -1093.1037 67.4639 ENERGY: 2850 140.1774 297.9272 297.4027 15.5390 -2031.9506 6.9330 0.0000 0.0000 180.6672 -1093.3041 69.3485 ENERGY: 2860 131.4066 293.7251 295.0568 15.0005 -2021.8428 9.4030 0.0000 0.0000 183.7481 -1093.5026 70.5311 ENERGY: 2870 130.4148 296.4657 298.1648 14.0707 -2021.1255 4.8508 0.0000 0.0000 183.6693 -1093.4894 70.5008 ENERGY: 2880 133.0184 297.6766 297.5108 13.7710 -2023.6793 6.7118 0.0000 0.0000 181.6231 -1093.3677 69.7154 ENERGY: 2890 141.7798 290.8620 294.6313 16.8689 -2026.7534 11.4629 0.0000 0.0000 177.8219 -1093.3266 68.2563 TIMING: 2900 CPU: 127.397, 0.0428823/step Wall: 127.397, 0.0428823/step, 0.0250147 hours remaining, 31519 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2900 136.7261 303.3649 291.5912 16.2243 -2026.9600 7.4166 0.0000 0.0000 178.2047 -1093.4323 68.4033 ENERGY: 2910 133.5921 296.2296 294.6653 14.8915 -2031.2977 8.4389 0.0000 0.0000 189.9215 -1093.5588 72.9007 ENERGY: 2920 140.8326 300.7115 294.9291 14.6692 -2034.0372 2.6758 0.0000 0.0000 186.7523 -1093.4667 71.6843 ENERGY: 2930 143.6046 295.9561 290.9449 13.8324 -2036.7721 11.5579 0.0000 0.0000 187.4861 -1093.3901 71.9659 ENERGY: 2940 135.5110 311.8950 291.3627 14.8315 -2040.8323 12.2888 0.0000 0.0000 181.5140 -1093.4292 69.6735 ENERGY: 2950 144.5386 303.9442 288.4714 13.0620 -2039.3683 9.4212 0.0000 0.0000 186.3281 -1093.6028 71.5214 ENERGY: 2960 139.6005 308.4950 289.7057 13.6325 -2035.1581 3.3801 0.0000 0.0000 186.7608 -1093.5835 71.6875 ENERGY: 2970 144.4076 301.2773 288.1257 15.7855 -2035.5204 8.0756 0.0000 0.0000 184.4477 -1093.4009 70.7996 ENERGY: 2980 143.5890 300.7139 288.0830 16.3101 -2031.5617 6.7121 0.0000 0.0000 182.7867 -1093.3669 70.1621 ENERGY: 2990 136.5704 300.6639 289.3959 13.7555 -2026.7294 6.2589 0.0000 0.0000 186.5069 -1093.5778 71.5900 REASSIGNING VELOCITIES AT STEP 3000 TO 100 KELVIN. TIMING: 3000 CPU: 131.699, 0.0430178/step Wall: 131.699, 0.0430178/step, 0.0238988 hours remaining, 31551 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3000 132.3983 311.0733 287.4316 15.0741 -2034.0072 3.9294 0.0000 0.0000 260.0302 -1024.0703 99.8117 WRITING COORDINATES TO DCD FILE AT STEP 3000 ENERGY: 3010 153.3134 320.5850 293.8179 18.8449 -2044.8562 19.2811 0.0000 0.0000 215.5557 -1023.4582 82.7403 ENERGY: 3020 155.4120 329.2297 289.6589 18.1809 -2051.0960 22.0016 0.0000 0.0000 213.9271 -1022.6858 82.1152 ENERGY: 3030 158.4890 343.9229 287.2598 15.9086 -2058.0418 18.2938 0.0000 0.0000 211.5487 -1022.6191 81.2022 ENERGY: 3040 153.1350 333.3870 293.7884 14.8155 -2053.7555 19.6390 0.0000 0.0000 215.9066 -1023.0838 82.8750 ENERGY: 3050 159.6941 324.1311 296.0534 15.5216 -2052.3095 17.7460 0.0000 0.0000 215.9645 -1023.1989 82.8972 ENERGY: 3060 155.8212 323.6623 291.5763 19.1011 -2046.8532 19.1211 0.0000 0.0000 214.7230 -1022.8483 82.4207 ENERGY: 3070 160.5130 328.3022 291.0356 15.9455 -2050.5065 6.7552 0.0000 0.0000 225.2156 -1022.7394 86.4483 ENERGY: 3080 153.9366 316.8048 291.6368 17.0602 -2038.6301 11.2443 0.0000 0.0000 225.0521 -1022.8952 86.3855 ENERGY: 3090 152.5889 310.4957 296.7105 15.7429 -2042.0313 16.2122 0.0000 0.0000 227.3228 -1022.9582 87.2571 TIMING: 3100 CPU: 136.03, 0.0433087/step Wall: 136.03, 0.0433087/step, 0.0228574 hours remaining, 31551 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3100 151.6046 327.9745 297.7335 17.3024 -2041.7773 7.6034 0.0000 0.0000 216.8402 -1022.7189 83.2334 ENERGY: 3110 157.5853 322.6236 295.8520 18.4836 -2042.1487 12.9153 0.0000 0.0000 212.1484 -1022.5404 81.4325 ENERGY: 3120 153.4516 317.9417 298.3089 17.8917 -2035.2474 6.1470 0.0000 0.0000 218.9042 -1022.6022 84.0256 ENERGY: 3130 159.2183 318.1262 295.5779 14.7142 -2036.6733 11.4702 0.0000 0.0000 214.9499 -1022.6166 82.5078 ENERGY: 3140 152.8094 323.5027 296.1983 17.0115 -2033.7762 10.7201 0.0000 0.0000 210.8977 -1022.6365 80.9524 ENERGY: 3150 152.1443 332.6483 296.9979 17.2718 -2044.8759 6.8626 0.0000 0.0000 216.3115 -1022.6395 83.0304 ENERGY: 3160 159.0786 329.5849 300.5096 17.4899 -2052.5149 12.0700 0.0000 0.0000 211.2939 -1022.4881 81.1044 ENERGY: 3170 161.1709 328.4310 301.7793 16.1035 -2053.9527 13.7857 0.0000 0.0000 210.2480 -1022.4343 80.7030 ENERGY: 3180 160.3815 329.2960 299.8425 15.9924 -2056.0013 21.7270 0.0000 0.0000 206.3300 -1022.4320 79.1991 ENERGY: 3190 159.2915 321.2609 294.4754 15.7347 -2048.1219 19.8298 0.0000 0.0000 214.9756 -1022.5541 82.5176 TIMING: 3200 CPU: 140.315, 0.0428484/step Wall: 140.315, 0.0428484/step, 0.0214242 hours remaining, 31559 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3200 152.7035 334.3093 294.0146 17.3583 -2052.5625 16.4629 0.0000 0.0000 215.1380 -1022.5759 82.5800 ENERGY: 3210 162.0124 329.1642 292.9056 15.7610 -2044.3947 11.8736 0.0000 0.0000 210.0908 -1022.5872 80.6426 ENERGY: 3220 162.7207 328.2181 290.5417 14.5319 -2046.2852 11.8194 0.0000 0.0000 215.8288 -1022.6248 82.8451 ENERGY: 3230 169.2308 329.9980 293.3974 17.0430 -2043.2465 0.2324 0.0000 0.0000 210.8364 -1022.5085 80.9288 ENERGY: 3240 166.2666 334.5167 294.6522 17.7513 -2047.3564 0.9326 0.0000 0.0000 210.6814 -1022.5556 80.8694 ENERGY: 3250 170.2334 321.9987 294.7594 14.3842 -2042.0647 5.2050 0.0000 0.0000 212.7359 -1022.7480 81.6580 ENERGY: 3260 158.7899 334.8831 295.4588 13.0688 -2055.5552 3.6082 0.0000 0.0000 226.8531 -1022.8934 87.0768 ENERGY: 3270 159.9722 332.3289 296.3025 15.1462 -2047.7996 1.9845 0.0000 0.0000 219.3698 -1022.6954 84.2044 ENERGY: 3280 163.2412 328.1565 301.1845 19.1216 -2049.3676 4.8336 0.0000 0.0000 210.3689 -1022.4612 80.7494 ENERGY: 3290 166.2731 324.1420 298.5096 15.8813 -2051.6412 8.0122 0.0000 0.0000 216.1980 -1022.6251 82.9869 TIMING: 3300 CPU: 144.607, 0.0429252/step Wall: 144.607, 0.0429252/step, 0.0202702 hours remaining, 31583 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3300 160.7609 333.1986 294.8762 14.4751 -2050.2281 7.0507 0.0000 0.0000 217.0228 -1022.8437 83.3035 ENERGY: 3310 159.0083 327.7186 296.4034 17.6197 -2042.0036 4.4792 0.0000 0.0000 213.9311 -1022.8432 82.1167 ENERGY: 3320 163.3635 334.3850 299.3619 16.1463 -2058.9979 7.2119 0.0000 0.0000 215.8425 -1022.6869 82.8504 ENERGY: 3330 157.2507 320.4093 296.4429 15.5770 -2045.7890 16.8060 0.0000 0.0000 216.6717 -1022.6314 83.1687 ENERGY: 3340 150.9861 330.9183 290.7358 13.8319 -2042.4107 13.2535 0.0000 0.0000 219.7945 -1022.8905 84.3674 ENERGY: 3350 154.3526 324.8841 295.0065 15.0708 -2040.5617 6.5941 0.0000 0.0000 221.5955 -1023.0581 85.0587 ENERGY: 3360 158.0504 327.1954 293.0516 15.9682 -2035.2405 4.4127 0.0000 0.0000 213.6511 -1022.9110 82.0092 ENERGY: 3370 147.1214 323.4922 291.9772 17.1587 -2023.1903 5.7211 0.0000 0.0000 214.9957 -1022.7240 82.5254 ENERGY: 3380 152.2459 343.0730 295.1122 15.3532 -2037.0189 0.1479 0.0000 0.0000 208.4298 -1022.6569 80.0051 ENERGY: 3390 160.7118 327.6703 296.1909 14.6357 -2042.7049 9.3159 0.0000 0.0000 211.4692 -1022.7111 81.1717 TIMING: 3400 CPU: 148.937, 0.0433021/step Wall: 148.937, 0.0433021/step, 0.0192454 hours remaining, 31591 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3400 150.9448 325.7734 293.6513 14.8610 -2039.8757 16.7453 0.0000 0.0000 215.1770 -1022.7229 82.5950 ENERGY: 3410 156.1203 318.9059 293.5659 18.1594 -2039.5622 12.9298 0.0000 0.0000 217.1455 -1022.7354 83.3505 ENERGY: 3420 162.3085 323.1229 291.1944 18.3713 -2053.1035 14.9388 0.0000 0.0000 220.4465 -1022.7210 84.6176 ENERGY: 3430 156.7203 324.9923 295.4488 16.0668 -2047.5193 13.2920 0.0000 0.0000 218.3399 -1022.6593 83.8090 ENERGY: 3440 158.5181 329.9242 294.4999 14.2186 -2044.1686 10.1922 0.0000 0.0000 214.1622 -1022.6534 82.2054 ENERGY: 3450 169.6540 334.7827 290.8520 15.0945 -2048.1944 3.3779 0.0000 0.0000 211.6965 -1022.7370 81.2590 ENERGY: 3460 157.7303 329.3303 289.9478 19.7511 -2030.2275 -0.4531 0.0000 0.0000 211.2157 -1022.7054 81.0744 ENERGY: 3470 164.5899 331.4835 286.9693 16.6295 -2031.0706 -3.8172 0.0000 0.0000 212.6872 -1022.5284 81.6392 ENERGY: 3480 161.7946 344.3150 291.0673 14.2362 -2037.2244 -1.9289 0.0000 0.0000 205.3367 -1022.4036 78.8178 ENERGY: 3490 158.3708 326.1208 295.5711 12.0677 -2032.0859 0.6204 0.0000 0.0000 216.7211 -1022.6138 83.1877 TIMING: 3500 CPU: 153.316, 0.0437811/step Wall: 153.316, 0.0437811/step, 0.0182421 hours remaining, 31599 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3500 154.1545 327.6778 300.4072 18.3864 -2037.4735 0.0689 0.0000 0.0000 214.0253 -1022.7535 82.1529 ENERGY: 3510 163.1528 319.4174 298.5946 19.1407 -2044.5812 1.6060 0.0000 0.0000 219.8485 -1022.8211 84.3881 ENERGY: 3520 152.8402 328.8103 296.6516 16.8006 -2041.3725 10.1287 0.0000 0.0000 213.5151 -1022.6261 81.9570 ENERGY: 3530 154.9623 324.3554 290.1911 15.3119 -2034.4127 11.6559 0.0000 0.0000 215.4890 -1022.4472 82.7147 ENERGY: 3540 162.7008 324.2924 292.8480 16.4178 -2044.3613 10.0959 0.0000 0.0000 215.5876 -1022.4188 82.7526 ENERGY: 3550 156.3762 327.8186 292.2245 19.2339 -2054.0004 15.8823 0.0000 0.0000 219.7541 -1022.7109 84.3519 ENERGY: 3560 149.3299 328.3018 290.0892 18.0837 -2050.9740 19.5373 0.0000 0.0000 222.7019 -1022.9304 85.4833 ENERGY: 3570 154.8079 321.4629 291.4173 15.5259 -2038.6096 17.4324 0.0000 0.0000 215.2796 -1022.6836 82.6343 ENERGY: 3580 165.7134 327.0321 287.7384 12.2401 -2051.4089 16.8493 0.0000 0.0000 219.4334 -1022.4022 84.2288 ENERGY: 3590 160.4114 326.7506 292.5717 17.1174 -2049.1413 17.0641 0.0000 0.0000 212.7658 -1022.4604 81.6694 TIMING: 3600 CPU: 157.602, 0.0428607/step Wall: 157.602, 0.0428607/step, 0.0166681 hours remaining, 31607 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3600 160.0095 326.7904 296.1815 17.6955 -2049.6838 12.6021 0.0000 0.0000 213.5907 -1022.8141 81.9861 ENERGY: 3610 163.9470 338.2219 299.1082 15.9795 -2055.3782 -1.7247 0.0000 0.0000 217.0079 -1022.8384 83.2978 ENERGY: 3620 165.9190 326.6710 300.4257 15.1306 -2043.7116 -4.1962 0.0000 0.0000 217.2123 -1022.5492 83.3762 ENERGY: 3630 157.9260 325.7247 298.4195 16.6750 -2033.4441 -7.6954 0.0000 0.0000 219.8637 -1022.5305 84.3940 ENERGY: 3640 165.1055 326.2244 295.3476 17.1188 -2040.5875 -4.0950 0.0000 0.0000 218.0625 -1022.8237 83.7025 ENERGY: 3650 163.2457 328.0113 293.3935 15.2164 -2040.0961 -2.8746 0.0000 0.0000 220.0692 -1023.0347 84.4728 ENERGY: 3660 149.8845 315.4122 292.9725 17.0963 -2024.0333 6.0162 0.0000 0.0000 219.7504 -1022.9011 84.3505 ENERGY: 3670 157.9582 318.6561 295.4520 16.9314 -2031.1526 1.0774 0.0000 0.0000 218.3753 -1022.7023 83.8226 ENERGY: 3680 154.7112 322.3013 295.3327 17.1746 -2028.4587 2.5863 0.0000 0.0000 213.7174 -1022.6351 82.0347 ENERGY: 3690 152.8413 318.2909 297.6389 15.7770 -2018.0308 -4.7618 0.0000 0.0000 215.4701 -1022.7745 82.7074 TIMING: 3700 CPU: 161.88, 0.0427838/step Wall: 161.88, 0.0427838/step, 0.0154497 hours remaining, 31623 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3700 152.0771 312.1694 294.2330 16.4474 -2015.4179 0.9711 0.0000 0.0000 216.5850 -1022.9350 83.1354 ENERGY: 3710 153.3462 328.4255 291.2667 13.9072 -2036.8828 1.3182 0.0000 0.0000 225.6474 -1022.9717 86.6140 ENERGY: 3720 158.1912 324.6754 293.4032 16.4473 -2048.8650 13.7814 0.0000 0.0000 219.5210 -1022.8456 84.2624 ENERGY: 3730 156.7057 321.8387 291.9511 14.6848 -2047.0819 19.2224 0.0000 0.0000 219.9057 -1022.7735 84.4101 ENERGY: 3740 153.1546 324.9177 291.7691 14.0549 -2038.3465 8.1331 0.0000 0.0000 223.5341 -1022.7830 85.8028 ENERGY: 3750 159.5584 329.3276 293.7027 15.7361 -2038.9622 -1.1613 0.0000 0.0000 218.9744 -1022.8243 84.0526 ENERGY: 3760 155.4711 324.2865 297.4959 17.3969 -2023.7831 -6.6825 0.0000 0.0000 213.0982 -1022.7170 81.7970 ENERGY: 3770 168.2249 318.4775 297.9898 16.8786 -2031.4700 -1.7065 0.0000 0.0000 208.9799 -1022.6258 80.2162 ENERGY: 3780 162.6574 325.2194 299.6093 14.5703 -2039.8182 -4.0890 0.0000 0.0000 219.1107 -1022.7401 84.1049 ENERGY: 3790 153.2677 325.5892 297.3599 17.4744 -2038.1901 5.3768 0.0000 0.0000 216.3460 -1022.7762 83.0437 TIMING: 3800 CPU: 166.169, 0.0428926/step Wall: 166.169, 0.0428926/step, 0.0142975 hours remaining, 31631 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3800 159.5968 313.1755 296.3330 17.0685 -2037.8347 10.9605 0.0000 0.0000 217.8608 -1022.8396 83.6251 ENERGY: 3810 157.3843 325.1221 293.1131 15.0803 -2042.3088 9.5212 0.0000 0.0000 219.3051 -1022.7828 84.1795 ENERGY: 3820 149.3644 332.5371 290.9887 16.4307 -2037.0793 9.4315 0.0000 0.0000 215.5923 -1022.7348 82.7544 ENERGY: 3830 162.1789 322.6592 288.3953 14.1888 -2045.8093 11.3028 0.0000 0.0000 224.2458 -1022.8386 86.0760 ENERGY: 3840 165.6926 316.8351 292.3504 17.2130 -2046.3932 10.6476 0.0000 0.0000 220.8820 -1022.7726 84.7848 ENERGY: 3850 157.2392 333.3331 294.6601 15.7519 -2042.3920 -0.3482 0.0000 0.0000 219.0074 -1022.7485 84.0653 ENERGY: 3860 155.6720 321.8149 295.3690 17.5979 -2038.5737 6.4351 0.0000 0.0000 218.7472 -1022.9377 83.9654 ENERGY: 3870 154.7152 319.1899 297.9580 14.3506 -2034.3621 7.8188 0.0000 0.0000 217.3349 -1022.9946 83.4233 ENERGY: 3880 163.6930 314.8868 298.6222 16.9696 -2038.4934 3.2039 0.0000 0.0000 218.3541 -1022.7638 83.8145 ENERGY: 3890 162.9643 326.6173 305.7309 16.5996 -2049.2474 8.4705 0.0000 0.0000 206.2969 -1022.5679 79.1864 TIMING: 3900 CPU: 170.47, 0.0430115/step Wall: 170.47, 0.0430115/step, 0.0131424 hours remaining, 31639 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3900 149.3092 330.1120 300.2783 16.1756 -2045.9438 12.4761 0.0000 0.0000 214.7448 -1022.8477 82.4291 ENERGY: 3910 151.5142 318.3135 298.9333 15.6469 -2040.9490 11.7866 0.0000 0.0000 221.7292 -1023.0253 85.1100 ENERGY: 3920 163.6829 321.4310 296.8064 15.4852 -2037.8299 6.0714 0.0000 0.0000 211.6028 -1022.7502 81.2230 ENERGY: 3930 160.6045 330.1060 296.8155 16.0312 -2038.5218 3.0148 0.0000 0.0000 209.3847 -1022.5651 80.3716 ENERGY: 3940 161.5291 329.6069 294.5387 14.7667 -2041.3743 -0.0312 0.0000 0.0000 218.1470 -1022.8170 83.7350 ENERGY: 3950 158.5719 321.2871 290.2406 15.6479 -2030.5944 -4.0674 0.0000 0.0000 225.8572 -1023.0571 86.6945 ENERGY: 3960 156.9052 335.6559 292.0343 16.3718 -2045.4350 1.6407 0.0000 0.0000 219.9617 -1022.8654 84.4315 ENERGY: 3970 158.1669 335.6617 291.4421 14.9585 -2043.5359 7.6613 0.0000 0.0000 212.9810 -1022.6644 81.7520 ENERGY: 3980 152.6685 338.9321 289.5527 15.3362 -2036.6329 6.5221 0.0000 0.0000 210.9154 -1022.7059 80.9592 ENERGY: 3990 147.6042 337.2729 290.8604 13.8442 -2031.2815 6.4340 0.0000 0.0000 212.4394 -1022.8264 81.5441 REASSIGNING VELOCITIES AT STEP 4000 TO 125 KELVIN. TIMING: 4000 CPU: 174.821, 0.043504/step Wall: 174.821, 0.043504/step, 0.0120844 hours remaining, 31639 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4000 155.4844 325.1814 290.5141 14.6091 -2035.4128 4.6559 0.0000 0.0000 328.0749 -916.8931 125.9304 WRITING COORDINATES TO DCD FILE AT STEP 4000 ENERGY: 4010 168.6059 343.3808 292.2645 17.6743 -2024.6299 6.1222 0.0000 0.0000 280.5790 -916.0031 107.6993 ENERGY: 4020 178.3541 359.6019 296.6720 14.5572 -2030.7353 -3.4441 0.0000 0.0000 269.7748 -915.2195 103.5521 ENERGY: 4030 190.2720 343.3814 296.3841 15.5570 -2032.7252 1.1202 0.0000 0.0000 270.6645 -915.3461 103.8937 ENERGY: 4040 182.2177 362.7688 297.6347 16.1685 -2043.8598 -0.9942 0.0000 0.0000 270.3945 -915.6699 103.7900 ENERGY: 4050 188.7707 352.0017 294.0587 18.4914 -2050.4549 6.4036 0.0000 0.0000 275.1046 -915.6241 105.5980 ENERGY: 4060 184.7933 355.3054 294.6140 16.8742 -2059.4600 10.1464 0.0000 0.0000 282.4668 -915.2600 108.4239 ENERGY: 4070 191.5433 356.0984 295.7177 20.9875 -2064.8144 18.2613 0.0000 0.0000 267.1158 -915.0905 102.5315 ENERGY: 4080 182.9409 350.4975 295.3935 14.7844 -2049.0093 12.9541 0.0000 0.0000 276.9995 -915.4395 106.3253 ENERGY: 4090 182.0182 346.7919 289.2400 17.4063 -2042.5045 8.3664 0.0000 0.0000 283.0573 -915.6244 108.6506 TIMING: 4100 CPU: 179.138, 0.0431754/step Wall: 179.138, 0.0431754/step, 0.0107939 hours remaining, 31639 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4100 177.8412 362.3019 294.4519 22.4929 -2047.5464 11.8502 0.0000 0.0000 263.3143 -915.2940 101.0723 ENERGY: 4110 191.0737 356.7153 297.1571 14.8302 -2052.2418 13.6478 0.0000 0.0000 263.7881 -915.0297 101.2542 ENERGY: 4120 181.2946 355.5729 301.1302 14.1094 -2043.2074 10.9059 0.0000 0.0000 265.1416 -915.0528 101.7737 ENERGY: 4130 174.9845 367.2514 296.8585 14.7459 -2047.5169 10.1226 0.0000 0.0000 268.3030 -915.2510 102.9872 ENERGY: 4140 184.3766 353.3768 296.8370 19.2558 -2051.6841 13.5014 0.0000 0.0000 269.0297 -915.3067 103.2661 ENERGY: 4150 185.6197 348.6528 301.3218 17.3514 -2045.4092 6.3205 0.0000 0.0000 270.9554 -915.1876 104.0053 ENERGY: 4160 192.9954 346.0976 297.3657 18.2174 -2045.5130 12.0201 0.0000 0.0000 263.8445 -914.9723 101.2758 ENERGY: 4170 185.2842 349.6686 300.5622 15.4553 -2032.1109 5.7518 0.0000 0.0000 260.5014 -914.8874 99.9926 ENERGY: 4180 179.6851 345.8468 298.0650 13.5550 -2025.2820 12.9973 0.0000 0.0000 260.2125 -914.9203 99.8817 ENERGY: 4190 182.1292 348.1964 301.5316 17.5514 -2028.4815 2.2752 0.0000 0.0000 261.7764 -915.0213 100.4820 Info: Load balance cycle 3 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 1=1.03 dCurOverload=1.02402 max=4.0794 avg=3.98372 Info: Refinement at overLoad=1.02 Info: min = 3.90677 processor 1 Info: max = 4.06067 processor 0 Info: total = 7.96744 average = 3.98372 TIMING: 4200 CPU: 183.436, 0.0429715/step Wall: 183.436, 0.0429715/step, 0.00954922 hours remaining, 31647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4200 192.5323 331.1702 292.3223 16.3293 -2024.8316 9.6866 0.0000 0.0000 267.5314 -915.2595 102.6910 ENERGY: 4210 171.4114 347.3431 290.0456 14.0911 -2026.8839 16.3399 0.0000 0.0000 272.2925 -915.3601 104.5186 ENERGY: 4220 185.2419 356.9207 295.2100 14.9219 -2033.6060 10.7208 0.0000 0.0000 255.4441 -915.1467 98.0513 ENERGY: 4230 192.5752 351.8799 297.7028 19.6148 -2047.0776 5.9251 0.0000 0.0000 264.1885 -915.1913 101.4079 ENERGY: 4240 183.6098 350.7127 299.0156 18.3044 -2036.7682 5.5598 0.0000 0.0000 264.2298 -915.3362 101.4237 ENERGY: 4250 183.3332 352.4274 296.0735 14.6352 -2039.4554 2.0942 0.0000 0.0000 275.5128 -915.3790 105.7546 ENERGY: 4260 199.8005 357.6966 297.0955 15.2279 -2040.5033 -8.7353 0.0000 0.0000 264.3832 -915.0349 101.4826 ENERGY: 4270 190.3240 347.6581 299.8082 14.8597 -2032.9247 -1.8043 0.0000 0.0000 267.0674 -915.0116 102.5129 ENERGY: 4280 193.4271 334.7884 298.5205 14.3722 -2026.3668 -7.5027 0.0000 0.0000 277.3034 -915.4579 106.4419 ENERGY: 4290 185.0815 353.6393 295.7330 16.7738 -2029.4423 -12.9290 0.0000 0.0000 275.4525 -915.6911 105.7315 TIMING: 4300 CPU: 187.675, 0.0423915/step Wall: 187.675, 0.0423915/step, 0.0082428 hours remaining, 31647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4300 182.0191 357.1119 298.5592 16.6747 -2036.9720 -3.2564 0.0000 0.0000 270.2951 -915.5684 103.7519 ENERGY: 4310 176.8708 348.6597 299.1219 18.2135 -2030.2307 1.8045 0.0000 0.0000 270.0925 -915.4678 103.6741 ENERGY: 4320 175.5866 353.2673 299.7625 17.5344 -2034.0549 -0.8020 0.0000 0.0000 273.1363 -915.5698 104.8424 ENERGY: 4330 178.8624 359.0020 295.0514 16.1477 -2041.4956 5.3805 0.0000 0.0000 271.3967 -915.6549 104.1747 ENERGY: 4340 168.9325 357.6944 295.8914 18.9239 -2036.0152 7.3588 0.0000 0.0000 271.5558 -915.6584 104.2358 ENERGY: 4350 181.1113 347.4791 292.5111 17.8362 -2029.2846 3.7438 0.0000 0.0000 271.0268 -915.5762 104.0327 ENERGY: 4360 172.4900 357.2377 294.3771 15.2053 -2034.0978 4.3917 0.0000 0.0000 274.8692 -915.5269 105.5076 ENERGY: 4370 183.3702 351.8871 296.7099 14.5800 -2046.7598 6.7574 0.0000 0.0000 277.9127 -915.5426 106.6758 ENERGY: 4380 185.8772 345.2912 303.9060 18.5862 -2047.7230 11.0382 0.0000 0.0000 267.7041 -915.3201 102.7573 ENERGY: 4390 184.0633 359.2311 298.7124 17.7114 -2054.9781 13.8626 0.0000 0.0000 266.0971 -915.3002 102.1405 TIMING: 4400 CPU: 191.877, 0.0420261/step Wall: 191.877, 0.0420261/step, 0.00700435 hours remaining, 31671 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4400 179.2010 363.7118 303.6276 15.7472 -2056.2945 10.1869 0.0000 0.0000 268.4154 -915.4046 103.0304 ENERGY: 4410 181.7595 343.8805 301.7289 16.9627 -2037.0084 15.1648 0.0000 0.0000 262.1684 -915.3435 100.6325 ENERGY: 4420 176.7534 355.3388 298.0360 17.2832 -2042.1286 8.8041 0.0000 0.0000 270.5614 -915.3517 103.8541 ENERGY: 4430 182.4365 350.3136 298.7813 19.1807 -2042.8971 5.7999 0.0000 0.0000 271.0109 -915.3742 104.0266 ENERGY: 4440 185.0657 349.8523 300.9688 17.7145 -2055.5034 12.4048 0.0000 0.0000 274.1114 -915.3860 105.2167 ENERGY: 4450 181.5549 347.6784 297.3427 15.1061 -2041.6216 17.5460 0.0000 0.0000 267.1322 -915.2612 102.5378 ENERGY: 4460 188.4508 346.6171 293.7613 15.2116 -2039.2703 7.9230 0.0000 0.0000 272.0816 -915.2250 104.4376 ENERGY: 4470 185.4816 358.0155 299.3592 20.0125 -2046.3736 5.6807 0.0000 0.0000 262.6440 -915.1801 100.8150 ENERGY: 4480 179.9654 359.0021 298.2094 22.5848 -2051.4980 8.5571 0.0000 0.0000 268.0503 -915.1290 102.8902 ENERGY: 4490 189.2191 354.7835 300.1950 16.7007 -2045.3902 6.9188 0.0000 0.0000 262.5576 -915.0155 100.7818 TIMING: 4500 CPU: 196.079, 0.0420166/step Wall: 196.079, 0.0420166/step, 0.00583564 hours remaining, 31679 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4500 184.1536 355.4158 303.5890 16.2183 -2040.0770 1.4709 0.0000 0.0000 264.0974 -915.1320 101.3729 ENERGY: 4510 175.7669 345.6949 304.8238 17.9527 -2042.3993 12.1838 0.0000 0.0000 270.6173 -915.3598 103.8755 ENERGY: 4520 173.0853 339.9540 298.9590 21.2924 -2038.3910 14.2052 0.0000 0.0000 275.4318 -915.4633 105.7236 ENERGY: 4530 185.9395 347.6673 291.7653 15.4745 -2035.9942 10.3364 0.0000 0.0000 269.5691 -915.2420 103.4732 ENERGY: 4540 188.9876 343.0115 296.3015 16.4558 -2042.4004 10.9272 0.0000 0.0000 271.4983 -915.2187 104.2137 ENERGY: 4550 180.1024 371.8319 302.0019 18.6046 -2057.8579 6.4796 0.0000 0.0000 263.4697 -915.3678 101.1319 ENERGY: 4560 180.2187 352.2700 301.2343 17.7250 -2054.7085 11.7091 0.0000 0.0000 276.0165 -915.5349 105.9480 ENERGY: 4570 181.8667 346.7755 300.2822 18.0812 -2041.3092 8.6345 0.0000 0.0000 270.3766 -915.2927 103.7831 ENERGY: 4580 181.4859 353.8819 301.5534 17.0490 -2043.4352 6.9455 0.0000 0.0000 267.4948 -915.0246 102.6770 ENERGY: 4590 176.1176 354.9192 300.0762 19.7272 -2036.3970 7.7184 0.0000 0.0000 262.7879 -915.0505 100.8703 TIMING: 4600 CPU: 200.286, 0.0420661/step Wall: 200.286, 0.042066/step, 0.00467401 hours remaining, 31687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4600 176.5507 343.1153 296.0198 18.7366 -2033.2406 11.5846 0.0000 0.0000 271.8328 -915.4009 104.3421 ENERGY: 4610 178.2270 348.3414 295.9664 21.6814 -2037.2417 12.1864 0.0000 0.0000 265.4884 -915.3508 101.9068 ENERGY: 4620 173.1033 352.1480 295.4682 17.0618 -2035.5616 16.1353 0.0000 0.0000 266.4762 -915.1688 102.2860 ENERGY: 4630 173.3254 358.1706 294.0509 17.5477 -2052.6149 17.6048 0.0000 0.0000 276.5536 -915.3619 106.1542 ENERGY: 4640 177.2932 345.8413 299.8772 20.5198 -2053.5302 14.7409 0.0000 0.0000 279.5977 -915.6601 107.3226 ENERGY: 4650 182.6222 356.9067 293.2268 19.6919 -2063.5691 17.1176 0.0000 0.0000 278.2185 -915.7853 106.7932 ENERGY: 4660 183.9672 349.7317 295.2859 16.7071 -2049.3475 13.1183 0.0000 0.0000 274.9034 -915.6338 105.5207 ENERGY: 4670 181.3783 348.5175 297.9203 15.8716 -2046.8418 12.0982 0.0000 0.0000 275.6771 -915.3788 105.8177 ENERGY: 4680 186.0185 351.3344 300.9146 18.2437 -2051.1085 16.8111 0.0000 0.0000 262.7446 -915.0417 100.8536 ENERGY: 4690 188.7569 346.8567 302.7149 15.4566 -2053.7470 24.9765 0.0000 0.0000 259.9361 -915.0492 99.7756 TIMING: 4700 CPU: 204.497, 0.0421104/step Wall: 204.497, 0.0421105/step, 0.0035092 hours remaining, 31703 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4700 181.6331 357.6676 304.5089 17.6999 -2062.4424 20.3029 0.0000 0.0000 265.2781 -915.3520 101.8261 ENERGY: 4710 185.6454 346.2465 302.4378 16.8230 -2056.3672 21.8553 0.0000 0.0000 267.8786 -915.4805 102.8243 ENERGY: 4720 185.3555 351.9930 298.7141 18.2306 -2061.6001 18.4136 0.0000 0.0000 273.5196 -915.3739 104.9896 ENERGY: 4730 190.5672 353.4525 297.9059 18.1931 -2054.1194 5.1454 0.0000 0.0000 273.5425 -915.3127 104.9984 ENERGY: 4740 183.3352 355.7467 296.2502 17.9362 -2045.9823 2.2941 0.0000 0.0000 274.9543 -915.4656 105.5403 ENERGY: 4750 180.5908 341.2647 301.5098 17.9806 -2037.0116 9.9432 0.0000 0.0000 270.2147 -915.5078 103.7210 ENERGY: 4760 181.5406 346.8647 299.8667 20.0608 -2041.0357 6.8533 0.0000 0.0000 270.5750 -915.2746 103.8593 ENERGY: 4770 179.7628 349.5258 297.3527 19.5869 -2035.5703 10.3619 0.0000 0.0000 263.9804 -914.9998 101.3280 ENERGY: 4780 181.1614 338.7456 298.7409 17.6751 -2036.5838 12.5786 0.0000 0.0000 272.4363 -915.2459 104.5737 ENERGY: 4790 169.7893 331.5080 302.3317 18.9754 -2033.3807 16.3457 0.0000 0.0000 278.8298 -915.6007 107.0279 TIMING: 4800 CPU: 208.712, 0.0421558/step Wall: 208.712, 0.0421558/step, 0.00234199 hours remaining, 31703 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4800 173.2580 352.3582 298.6096 19.1418 -2037.7949 -0.4877 0.0000 0.0000 279.3759 -915.5391 107.2375 ENERGY: 4810 180.6593 357.8812 302.2822 18.5727 -2040.4120 0.4920 0.0000 0.0000 265.3163 -915.2083 101.8407 ENERGY: 4820 180.8702 354.9873 304.1820 19.8480 -2051.5483 14.1332 0.0000 0.0000 262.3832 -915.1443 100.7149 ENERGY: 4830 177.2945 363.2336 304.0313 17.4845 -2057.3852 12.2447 0.0000 0.0000 267.7759 -915.3208 102.7849 ENERGY: 4840 182.3928 355.7680 307.8552 18.5373 -2057.4009 12.4661 0.0000 0.0000 264.8727 -915.5088 101.6705 ENERGY: 4850 169.3018 352.1238 306.3170 19.2427 -2058.0642 19.6641 0.0000 0.0000 275.7395 -915.6754 105.8417 ENERGY: 4860 177.9464 340.5303 302.7809 19.8289 -2050.5842 18.1533 0.0000 0.0000 275.7145 -915.6297 105.8321 ENERGY: 4870 187.2348 351.2144 306.5471 21.4808 -2059.8730 9.9788 0.0000 0.0000 267.9371 -915.4800 102.8467 ENERGY: 4880 179.1541 351.0259 304.0465 18.7620 -2050.9222 6.6867 0.0000 0.0000 275.8241 -915.4229 105.8742 ENERGY: 4890 183.8448 347.5153 301.1398 17.5794 -2046.0817 6.0776 0.0000 0.0000 274.4566 -915.4681 105.3492 TIMING: 4900 CPU: 212.983, 0.0427118/step Wall: 212.983, 0.0427118/step, 0.00118644 hours remaining, 31711 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4900 190.3222 336.8429 301.3447 18.3326 -2040.1083 4.7629 0.0000 0.0000 273.0278 -915.4752 104.8008 ENERGY: 4910 188.2883 361.8506 300.2494 17.8545 -2049.9854 -1.3077 0.0000 0.0000 267.7544 -915.2957 102.7766 ENERGY: 4920 186.5394 344.6301 298.2401 16.9817 -2043.5598 8.6498 0.0000 0.0000 273.1408 -915.3779 104.8442 ENERGY: 4930 176.2740 360.6265 298.2244 14.5434 -2041.7860 -0.6334 0.0000 0.0000 277.0357 -915.7152 106.3392 ENERGY: 4940 181.3032 338.1267 298.7395 18.1706 -2034.5673 6.3248 0.0000 0.0000 276.0166 -915.8859 105.9480 ENERGY: 4950 187.0193 340.0702 296.5487 18.8224 -2037.7098 5.1558 0.0000 0.0000 274.3600 -915.7334 105.3122 ENERGY: 4960 174.5903 345.9101 290.9767 17.0811 -2027.4632 3.3710 0.0000 0.0000 279.8651 -915.6690 107.4253 ENERGY: 4970 170.9013 345.6322 291.7453 14.5725 -2024.9944 8.8981 0.0000 0.0000 277.4936 -915.7514 106.5150 ENERGY: 4980 181.6470 352.7835 297.5127 15.9154 -2032.0409 -0.0858 0.0000 0.0000 268.7275 -915.5407 103.1501 ENERGY: 4990 181.8580 340.6046 294.8172 16.1558 -2023.0628 2.9628 0.0000 0.0000 271.3994 -915.2651 104.1757 REASSIGNING VELOCITIES AT STEP 5000 TO 150 KELVIN. TIMING: 5000 CPU: 217.321, 0.0433738/step Wall: 217.321, 0.0433738/step, 0 hours remaining, 31711 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 5000 170.6515 356.2712 290.5591 18.2602 -2019.2093 -6.6891 0.0000 0.0000 388.7340 -801.4222 149.2142 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 5000 WRITING COORDINATES TO OUTPUT FILE AT STEP 5000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 5000 ========================================== WallClock: 217.376343 CPUTime: 217.376358 Memory: 31711 kB