VMI: Loading protocol Shmem from /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 cn216(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 1 cn216 jphillip Info: Running on 1 processors. Info: 29535 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 992897826 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 29735 kB of memory in use. Info: Entering startup phase 1 with 29735 kB of memory in use. Info: Entering startup phase 2 with 29847 kB of memory in use. Info: Entering startup phase 3 with 29855 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 30055 kB of memory in use. Info: Entering startup phase 5 with 30055 kB of memory in use. Info: Entering startup phase 6 with 30055 kB of memory in use. Info: Entering startup phase 7 with 30055 kB of memory in use. Warning: NONZERO IMPRECISION IN COULOMB TABLE: 3.30872e-24 0 Info: Entering startup phase 8 with 30367 kB of memory in use. Info: Finished startup with 31735 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 66.2668 -1228.6804 25.4363 ENERGY: 10 100.6114 247.3670 269.6877 10.3109 -1884.4677 -12.1446 0.0000 0.0000 40.4310 -1228.2042 15.5193 ENERGY: 20 107.3697 248.9446 267.4996 8.5910 -1883.4428 -14.1786 0.0000 0.0000 37.4426 -1227.7740 14.3722 ENERGY: 30 103.7818 248.2720 266.5613 9.7302 -1884.0129 -9.9129 0.0000 0.0000 37.7169 -1227.8636 14.4775 ENERGY: 40 99.3691 246.5971 267.8970 10.4676 -1883.6933 -12.2279 0.0000 0.0000 43.4105 -1228.1799 16.6630 ENERGY: 50 101.8739 252.9534 267.1505 9.8595 -1888.5511 -14.5836 0.0000 0.0000 43.1647 -1228.1328 16.5686 ENERGY: 60 105.9728 247.9328 266.6108 8.4619 -1883.9370 -13.0358 0.0000 0.0000 40.1437 -1227.8507 15.4090 ENERGY: 70 104.2185 245.7199 266.0454 8.8774 -1878.9408 -16.2098 0.0000 0.0000 42.4071 -1227.8824 16.2778 ENERGY: 80 103.3425 245.6496 265.6958 10.6399 -1880.4117 -18.8486 0.0000 0.0000 45.7911 -1228.1414 17.5767 ENERGY: 90 103.9747 245.9495 264.1442 9.9430 -1878.1692 -19.4979 0.0000 0.0000 45.5149 -1228.1408 17.4707 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to -1=1.01 dCurOverload=1 max=7.43894 avg=7.43894 Info: Refinement at overLoad=1.02 Info: min = 7.43894 processor 0 Info: max = 7.43894 processor 0 Info: total = 7.43894 average = 7.43894 Alg7 finish time: 0.000417. Info: Initial time: 1 CPUs 0.0770288 s/step 0.891537 days/ns 31735 kB memory TIMING: 100 CPU: 11.3397, 0.0770585/step Wall: 11.3397, 0.0770585/step, 0.104885 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 100 103.8666 244.6481 264.5828 9.3977 -1872.2044 -19.6983 0.0000 0.0000 41.5462 -1227.8613 15.9474 ENERGY: 110 107.8664 244.1661 263.0267 9.6945 -1877.8453 -15.5126 0.0000 0.0000 40.8725 -1227.7317 15.6888 ENERGY: 120 107.3494 248.0518 261.0518 10.0502 -1879.9765 -17.3554 0.0000 0.0000 42.9565 -1227.8721 16.4887 ENERGY: 130 103.2850 248.3467 261.0107 8.9049 -1878.7249 -14.7635 0.0000 0.0000 43.9489 -1227.9921 16.8696 ENERGY: 140 101.8202 245.7029 263.1400 8.6629 -1876.7693 -14.6458 0.0000 0.0000 44.1598 -1227.9292 16.9506 ENERGY: 150 107.7734 245.3202 263.2653 9.2685 -1883.4248 -14.2925 0.0000 0.0000 44.2667 -1227.8232 16.9916 ENERGY: 160 101.8494 249.6419 261.4040 9.1880 -1882.0475 -13.4976 0.0000 0.0000 45.6423 -1227.8195 17.5196 ENERGY: 170 101.8492 242.2985 262.0731 8.5931 -1881.7762 -8.0387 0.0000 0.0000 47.1582 -1227.8429 18.1015 ENERGY: 180 104.8128 243.2228 262.6587 9.3454 -1887.3757 -6.7227 0.0000 0.0000 46.2606 -1227.7981 17.7570 ENERGY: 190 104.6803 244.9443 261.7685 8.1093 -1891.9365 -3.4193 0.0000 0.0000 48.0798 -1227.7735 18.4553 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to -1=1.01 dCurOverload=1 max=7.44904 avg=7.44904 Info: Refinement at overLoad=1.02 Info: min = 7.44904 processor 0 Info: max = 7.44904 processor 0 Info: total = 7.44904 average = 7.44904 TIMING: 200 CPU: 19.056, 0.0771626/step Wall: 19.056, 0.0771626/step, 0.102883 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 200 102.8442 244.9407 261.7625 9.1764 -1889.9973 -4.5396 0.0000 0.0000 47.9844 -1227.8287 18.4187 ENERGY: 210 101.9061 246.0765 259.9323 9.9742 -1890.3294 -6.4168 0.0000 0.0000 50.9186 -1227.9384 19.5449 ENERGY: 220 103.4403 249.4979 257.9902 7.8441 -1891.9635 -4.8205 0.0000 0.0000 50.0963 -1227.9153 19.2293 ENERGY: 230 106.0653 246.7713 255.8407 7.3980 -1887.3294 -7.1840 0.0000 0.0000 50.6091 -1227.8290 19.4261 ENERGY: 240 106.0118 251.0093 257.0634 9.1055 -1886.8535 -14.2069 0.0000 0.0000 50.0484 -1227.8219 19.2109 ENERGY: 250 104.4480 256.4190 259.4804 9.2090 -1892.0829 -16.2499 0.0000 0.0000 50.8689 -1227.9075 19.5259 ENERGY: 260 104.9794 258.0042 259.1612 7.6613 -1893.6037 -15.9045 0.0000 0.0000 51.7716 -1227.9305 19.8723 ENERGY: 270 109.6784 248.4330 258.9375 7.8164 -1888.0804 -14.5397 0.0000 0.0000 49.9081 -1227.8467 19.1570 ENERGY: 280 109.1432 252.5772 258.4028 8.5458 -1891.5612 -16.4031 0.0000 0.0000 51.4294 -1227.8659 19.7410 ENERGY: 290 105.9808 254.3491 258.9756 8.5619 -1895.5853 -12.7114 0.0000 0.0000 52.4138 -1228.0155 20.1189 Info: Benchmark time: 1 CPUs 0.0769033 s/step 0.890085 days/ns 31735 kB memory TIMING: 300 CPU: 26.7464, 0.0769044/step Wall: 26.7464, 0.0769044/step, 0.100403 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 300 102.9446 249.8159 259.4697 8.7406 -1893.9758 -8.3808 0.0000 0.0000 53.2973 -1228.0885 20.4580 ENERGY: 310 102.1185 245.3253 257.9799 8.4558 -1887.5012 -7.4962 0.0000 0.0000 53.1478 -1227.9702 20.4006 ENERGY: 320 102.7554 249.8718 257.8074 8.7118 -1888.2271 -11.4423 0.0000 0.0000 52.6663 -1227.8567 20.2158 ENERGY: 330 104.2235 243.0485 258.8573 8.3706 -1885.8086 -11.1830 0.0000 0.0000 54.5465 -1227.9453 20.9375 ENERGY: 340 102.7321 243.9271 260.6342 9.0421 -1887.8405 -11.8526 0.0000 0.0000 55.2887 -1228.0688 21.2224 ENERGY: 350 98.6953 245.7285 260.5576 9.0795 -1888.7381 -9.7046 0.0000 0.0000 56.3414 -1228.0403 21.6265 ENERGY: 360 104.9574 250.5773 258.9259 8.7639 -1892.1965 -13.6986 0.0000 0.0000 54.7347 -1227.9360 21.0097 ENERGY: 370 102.4799 251.3138 258.5692 9.2235 -1891.4043 -14.4151 0.0000 0.0000 56.2757 -1227.9573 21.6012 ENERGY: 380 102.6541 245.8996 260.1466 8.8716 -1892.3158 -10.5581 0.0000 0.0000 57.2827 -1228.0194 21.9878 ENERGY: 390 102.0543 251.0308 260.9732 9.2837 -1896.8232 -12.2219 0.0000 0.0000 57.7199 -1227.9832 22.1556 TIMING: 400 CPU: 34.4483, 0.0770187/step Wall: 34.4483, 0.0770187/step, 0.0984128 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 400 104.1335 248.5462 260.8360 8.6639 -1895.7080 -11.3128 0.0000 0.0000 56.9399 -1227.9012 21.8562 ENERGY: 410 103.9180 248.7810 260.6419 9.3299 -1894.8110 -12.5509 0.0000 0.0000 56.7738 -1227.9174 21.7924 ENERGY: 420 99.5321 252.8708 262.0980 9.7213 -1896.9091 -11.6851 0.0000 0.0000 56.3774 -1227.9946 21.6403 ENERGY: 430 99.4089 246.5156 264.3997 9.5743 -1899.2258 -6.5852 0.0000 0.0000 57.9017 -1228.0108 22.2254 ENERGY: 440 101.9662 247.2156 264.4286 8.9817 -1896.5878 -9.7582 0.0000 0.0000 55.8260 -1227.9278 21.4286 ENERGY: 450 100.9705 245.4200 263.3197 8.3531 -1892.0249 -9.4122 0.0000 0.0000 55.4732 -1227.9005 21.2932 ENERGY: 460 97.7265 246.3745 263.4653 9.2449 -1894.8545 -7.1336 0.0000 0.0000 57.2578 -1227.9190 21.9782 ENERGY: 470 103.6689 244.7347 263.6254 9.0691 -1895.4214 -9.3668 0.0000 0.0000 55.8193 -1227.8708 21.4261 ENERGY: 480 103.7882 249.3124 262.6574 8.0215 -1892.2466 -14.7075 0.0000 0.0000 55.3437 -1227.8308 21.2435 ENERGY: 490 102.9207 251.3330 262.1363 8.7200 -1895.1189 -13.9364 0.0000 0.0000 56.0726 -1227.8727 21.5233 Info: Benchmark time: 1 CPUs 0.0770504 s/step 0.891787 days/ns 31735 kB memory TIMING: 500 CPU: 42.1534, 0.0770515/step Wall: 42.1534, 0.0770515/step, 0.0963143 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 500 105.6782 249.7327 262.1502 9.4024 -1895.4928 -17.1428 0.0000 0.0000 57.7182 -1227.9540 22.1549 ENERGY: 510 105.2106 246.3451 263.0435 8.3464 -1896.8162 -12.0742 0.0000 0.0000 57.9792 -1227.9656 22.2551 ENERGY: 520 103.7467 247.8070 263.7446 7.8281 -1893.6656 -13.9444 0.0000 0.0000 56.6126 -1227.8709 21.7306 ENERGY: 530 102.9996 256.0198 263.4333 9.2383 -1896.8560 -16.7371 0.0000 0.0000 54.1093 -1227.7928 20.7697 ENERGY: 540 104.0373 253.1836 262.7374 9.3753 -1898.7266 -15.0319 0.0000 0.0000 56.5771 -1227.8478 21.7169 ENERGY: 550 102.3057 251.7860 263.9803 8.4195 -1897.4539 -13.2458 0.0000 0.0000 56.3005 -1227.9077 21.6107 ENERGY: 560 104.1763 254.2865 264.6517 7.7544 -1900.5637 -15.8849 0.0000 0.0000 57.6519 -1227.9279 22.1295 ENERGY: 570 103.3868 251.1578 265.2489 8.6726 -1898.2688 -15.9803 0.0000 0.0000 57.8870 -1227.8960 22.2197 ENERGY: 580 102.3878 249.8029 266.2905 9.3467 -1896.6826 -17.5962 0.0000 0.0000 58.5415 -1227.9094 22.4710 ENERGY: 590 102.1279 245.4484 267.0087 8.8731 -1896.3979 -16.4098 0.0000 0.0000 61.3564 -1227.9931 23.5515 TIMING: 600 CPU: 49.8426, 0.0768916/step Wall: 49.8426, 0.0768916/step, 0.0939786 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 600 102.3178 249.7597 268.8677 7.7968 -1900.8811 -15.2526 0.0000 0.0000 59.4003 -1227.9914 22.8006 ENERGY: 610 103.7375 246.6426 271.1360 8.1893 -1905.8638 -10.7529 0.0000 0.0000 58.9991 -1227.9120 22.6466 ENERGY: 620 104.5502 251.1978 271.4544 9.5775 -1909.9096 -12.8332 0.0000 0.0000 58.0931 -1227.8698 22.2988 ENERGY: 630 101.0405 246.6570 271.1960 9.4626 -1906.3135 -10.2860 0.0000 0.0000 60.2671 -1227.9763 23.1333 ENERGY: 640 101.3924 247.4192 272.3422 8.2753 -1908.1087 -9.8638 0.0000 0.0000 60.4670 -1228.0764 23.2101 ENERGY: 650 101.3282 246.6301 272.3231 8.5159 -1906.1604 -12.2560 0.0000 0.0000 61.5728 -1228.0464 23.6345 ENERGY: 660 102.2949 249.0046 270.2890 9.4267 -1906.9504 -13.1776 0.0000 0.0000 61.1774 -1227.9355 23.4827 ENERGY: 670 105.0046 247.9515 269.7020 10.0422 -1910.4885 -12.0409 0.0000 0.0000 61.9000 -1227.9292 23.7601 ENERGY: 680 104.4170 246.2103 271.0897 8.8782 -1910.1239 -11.5211 0.0000 0.0000 63.0480 -1228.0017 24.2008 ENERGY: 690 100.6725 245.2018 272.4306 8.6899 -1911.8693 -6.6018 0.0000 0.0000 63.4621 -1228.0141 24.3597 TIMING: 700 CPU: 57.5212, 0.0767859/step Wall: 57.5212, 0.0767859/step, 0.0917165 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 700 103.1510 245.6473 272.1734 8.9173 -1915.1491 -6.7790 0.0000 0.0000 64.0731 -1227.9660 24.5943 ENERGY: 710 101.8337 253.6277 271.7205 10.1005 -1917.7904 -10.4542 0.0000 0.0000 63.0176 -1227.9446 24.1891 ENERGY: 720 104.5548 249.5218 271.8781 9.3030 -1917.0106 -10.5454 0.0000 0.0000 64.2807 -1228.0176 24.6739 ENERGY: 730 101.2537 251.7180 271.4076 9.0224 -1919.2316 -8.3470 0.0000 0.0000 66.1205 -1228.0563 25.3801 ENERGY: 740 103.9032 249.9789 270.7361 9.0074 -1920.1364 -5.8059 0.0000 0.0000 64.3549 -1227.9616 24.7024 ENERGY: 750 103.9105 256.7721 271.2251 10.0899 -1925.1819 -5.6875 0.0000 0.0000 61.0078 -1227.8639 23.4176 ENERGY: 760 105.8785 252.0976 274.0204 9.7989 -1927.9772 -2.3511 0.0000 0.0000 60.6423 -1227.8907 23.2773 ENERGY: 770 102.1043 252.7388 277.6660 9.6382 -1929.0527 -2.2128 0.0000 0.0000 61.1568 -1227.9614 23.4748 ENERGY: 780 103.7630 247.9668 277.7289 8.1973 -1928.1955 -0.1368 0.0000 0.0000 62.7218 -1227.9545 24.0755 ENERGY: 790 105.0405 247.0178 277.7625 9.6869 -1926.1649 -3.1019 0.0000 0.0000 61.8757 -1227.8834 23.7508 TIMING: 800 CPU: 65.1956, 0.0767441/step Wall: 65.1956, 0.0767441/step, 0.0895348 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 800 102.2579 244.3765 278.6765 10.2499 -1923.2327 -2.8569 0.0000 0.0000 62.6491 -1227.8796 24.0476 ENERGY: 810 101.8997 245.6471 278.3368 8.7622 -1924.0102 -2.1054 0.0000 0.0000 63.5502 -1227.9196 24.3935 ENERGY: 820 102.5231 246.9430 278.3311 7.6301 -1920.2898 -5.7542 0.0000 0.0000 62.7108 -1227.9059 24.0713 ENERGY: 830 103.1240 245.3337 279.2256 9.2937 -1922.0624 -6.4962 0.0000 0.0000 63.7361 -1227.8456 24.4649 ENERGY: 840 104.9562 244.7263 279.4392 10.0076 -1923.0629 -5.2349 0.0000 0.0000 61.3556 -1227.8128 23.5511 ENERGY: 850 105.1267 243.1626 279.4969 8.5055 -1923.8887 -4.3662 0.0000 0.0000 64.0489 -1227.9144 24.5850 ENERGY: 860 104.2297 239.8077 281.0067 8.0429 -1925.6399 -0.1107 0.0000 0.0000 64.6842 -1227.9794 24.8288 ENERGY: 870 106.1299 248.2394 281.0945 8.9161 -1932.6674 -4.5663 0.0000 0.0000 64.9354 -1227.9184 24.9252 ENERGY: 880 109.3356 251.3595 281.5297 9.2293 -1934.2933 -7.9715 0.0000 0.0000 63.0003 -1227.8103 24.1824 ENERGY: 890 108.2276 245.0339 283.3857 10.1423 -1932.2030 -6.7648 0.0000 0.0000 64.3450 -1227.8333 24.6986 TIMING: 900 CPU: 72.8704, 0.0767487/step Wall: 72.8704, 0.0767487/step, 0.0874083 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 900 105.7512 247.8487 283.6131 8.3411 -1937.3476 -3.8475 0.0000 0.0000 67.7007 -1227.9403 25.9867 ENERGY: 910 109.3036 250.2490 282.8073 7.4496 -1939.5960 -6.9510 0.0000 0.0000 68.7883 -1227.9491 26.4042 ENERGY: 920 105.4442 250.9616 283.9289 9.0566 -1941.9679 -5.0904 0.0000 0.0000 69.7770 -1227.8900 26.7837 ENERGY: 930 107.5538 243.5030 282.0680 10.4916 -1941.8041 -0.0074 0.0000 0.0000 70.2935 -1227.9017 26.9819 ENERGY: 940 105.1519 251.3606 278.4273 9.0572 -1947.6518 3.1654 0.0000 0.0000 72.4840 -1228.0055 27.8227 ENERGY: 950 102.1774 247.5669 278.2680 7.8067 -1942.0372 5.4793 0.0000 0.0000 72.7120 -1228.0270 27.9102 ENERGY: 960 101.0541 247.1937 278.9879 9.3399 -1944.1049 7.1237 0.0000 0.0000 72.4653 -1227.9404 27.8156 ENERGY: 970 103.7944 249.3889 277.5792 10.0848 -1949.0614 6.6824 0.0000 0.0000 73.6256 -1227.9061 28.2609 ENERGY: 980 103.6036 248.7773 276.9851 9.9968 -1953.4770 11.1407 0.0000 0.0000 75.0005 -1227.9731 28.7887 ENERGY: 990 102.2376 250.2944 276.9637 9.1344 -1956.3898 14.7261 0.0000 0.0000 75.0105 -1228.0231 28.7925 REASSIGNING VELOCITIES AT STEP 1000 TO 50 KELVIN. TIMING: 1000 CPU: 80.5516, 0.0768115/step Wall: 80.5516, 0.0768115/step, 0.0853461 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1000 104.9527 254.4952 277.3278 9.4616 -1963.4455 17.5993 0.0000 0.0000 131.9907 -1167.6183 50.6642 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 1000 ENERGY: 1010 115.5428 277.3303 282.3710 11.7986 -1966.7892 20.1094 0.0000 0.0000 92.7182 -1166.9189 35.5896 ENERGY: 1020 125.9007 270.7612 280.8555 10.5954 -1959.6743 18.5642 0.0000 0.0000 86.7671 -1166.2301 33.3053 ENERGY: 1030 126.7064 276.7838 280.4369 11.0844 -1957.5583 8.8705 0.0000 0.0000 87.2995 -1166.3768 33.5096 ENERGY: 1040 119.1585 275.1997 278.1296 10.2480 -1955.4459 8.1234 0.0000 0.0000 97.6424 -1166.9442 37.4797 ENERGY: 1050 118.4141 274.2456 277.0266 9.4715 -1948.2630 2.7791 0.0000 0.0000 99.3981 -1166.9280 38.1536 ENERGY: 1060 125.3270 274.1022 278.6123 10.7277 -1948.8436 0.3904 0.0000 0.0000 93.2741 -1166.4100 35.8029 ENERGY: 1070 135.9240 265.2798 279.2538 10.2631 -1951.0447 -1.4397 0.0000 0.0000 95.4359 -1166.3278 36.6328 ENERGY: 1080 121.8886 269.6291 280.2717 10.3336 -1946.3324 -3.7065 0.0000 0.0000 101.1551 -1166.7608 38.8280 ENERGY: 1090 116.8552 273.4673 278.2803 10.1941 -1943.7365 -5.0461 0.0000 0.0000 103.0834 -1166.9024 39.5682 TIMING: 1100 CPU: 88.2403, 0.076887/step Wall: 88.2403, 0.076887/step, 0.0832943 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1100 119.7073 278.7202 280.6900 12.0381 -1946.9159 -5.9097 0.0000 0.0000 95.1625 -1166.5075 36.5278 ENERGY: 1110 128.3746 269.8794 280.2897 10.9081 -1945.7197 -3.5171 0.0000 0.0000 93.5438 -1166.2412 35.9065 ENERGY: 1120 125.6760 273.1576 277.2663 11.2363 -1945.7479 -5.1782 0.0000 0.0000 97.1803 -1166.4095 37.3023 ENERGY: 1130 121.3400 275.3363 278.1832 12.1335 -1948.9571 -3.3427 0.0000 0.0000 98.6025 -1166.7044 37.8482 ENERGY: 1140 119.7486 273.3186 280.5749 12.0442 -1949.4857 -1.6051 0.0000 0.0000 98.6756 -1166.7290 37.8763 ENERGY: 1150 126.4716 271.9547 281.6646 10.3717 -1948.3165 -5.2305 0.0000 0.0000 96.6033 -1166.4810 37.0808 ENERGY: 1160 129.4598 266.3384 279.4492 10.0477 -1944.0109 -3.7521 0.0000 0.0000 96.1446 -1166.3232 36.9048 ENERGY: 1170 116.1009 278.8851 280.1654 12.1981 -1943.1460 -6.1993 0.0000 0.0000 95.5776 -1166.4182 36.6872 ENERGY: 1180 117.3758 274.2761 280.6500 11.0249 -1945.0622 -0.2315 0.0000 0.0000 95.4377 -1166.5291 36.6334 ENERGY: 1190 121.9161 268.8709 283.5749 10.6448 -1948.7646 -0.1050 0.0000 0.0000 97.4180 -1166.4450 37.3936 TIMING: 1200 CPU: 95.9164, 0.0767605/step Wall: 95.9164, 0.0767605/step, 0.081025 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1200 123.3080 267.7841 284.7482 12.1148 -1952.6288 0.7662 0.0000 0.0000 97.5512 -1166.3563 37.4447 ENERGY: 1210 123.1151 273.9945 281.0031 12.0602 -1959.5632 3.0467 0.0000 0.0000 99.8510 -1166.4926 38.3275 ENERGY: 1220 119.6690 274.7262 281.8372 12.6749 -1961.6575 5.4643 0.0000 0.0000 100.6586 -1166.6273 38.6375 ENERGY: 1230 121.2743 276.9070 283.1464 12.7840 -1961.6562 0.8886 0.0000 0.0000 100.1371 -1166.5189 38.4373 ENERGY: 1240 126.5316 277.9562 282.7562 11.5865 -1966.5051 2.3560 0.0000 0.0000 98.9743 -1166.3444 37.9909 ENERGY: 1250 116.3823 279.7003 281.5550 11.8388 -1961.6964 3.7111 0.0000 0.0000 102.0660 -1166.4429 39.1777 ENERGY: 1260 117.5468 281.7117 279.5076 12.6641 -1960.4258 -2.2078 0.0000 0.0000 104.6060 -1166.5974 40.1526 ENERGY: 1270 125.1586 273.4985 280.7365 13.1739 -1964.7278 3.7972 0.0000 0.0000 101.8264 -1166.5368 39.0857 ENERGY: 1280 120.8927 278.8206 280.8104 10.9033 -1966.5784 2.1712 0.0000 0.0000 106.4684 -1166.5117 40.8675 ENERGY: 1290 119.4902 281.0303 280.5052 10.4945 -1970.3361 3.9449 0.0000 0.0000 108.2902 -1166.5809 41.5668 TIMING: 1300 CPU: 103.641, 0.0772501/step Wall: 103.641, 0.0772501/step, 0.0793959 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1300 117.9311 286.0380 280.5982 11.3703 -1971.0441 -1.7828 0.0000 0.0000 110.2278 -1166.6614 42.3106 ENERGY: 1310 112.7459 287.7596 280.1684 12.1195 -1969.3406 0.1284 0.0000 0.0000 109.8267 -1166.5920 42.1566 ENERGY: 1320 124.8918 282.7956 281.7963 11.1223 -1971.3469 -2.7593 0.0000 0.0000 107.0507 -1166.4495 41.0910 ENERGY: 1330 122.4331 282.0888 284.2714 9.6861 -1968.5503 -5.0917 0.0000 0.0000 108.6598 -1166.5028 41.7087 ENERGY: 1340 118.7649 279.8730 287.7659 11.6925 -1967.8023 -5.6864 0.0000 0.0000 108.7615 -1166.6309 41.7477 ENERGY: 1350 117.5484 278.6998 289.2588 11.5934 -1969.1490 -1.6352 0.0000 0.0000 107.0391 -1166.6448 41.0866 ENERGY: 1360 117.3828 282.4795 287.8397 10.5199 -1971.9663 -0.3741 0.0000 0.0000 107.5532 -1166.5651 41.2839 ENERGY: 1370 117.3692 276.4504 288.5762 10.7196 -1968.8717 -0.4030 0.0000 0.0000 109.6121 -1166.5472 42.0742 ENERGY: 1380 119.6417 282.0534 289.9023 11.1543 -1971.3189 -6.1674 0.0000 0.0000 108.1678 -1166.5668 41.5198 ENERGY: 1390 122.3972 278.2671 286.6393 11.3213 -1967.2876 -6.4738 0.0000 0.0000 108.5986 -1166.5378 41.6852 TIMING: 1400 CPU: 111.358, 0.0771688/step Wall: 111.358, 0.0771688/step, 0.0771688 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1400 119.2420 280.8468 283.0060 10.8453 -1965.2206 -7.4425 0.0000 0.0000 112.2306 -1166.4923 43.0793 ENERGY: 1410 127.1268 275.8082 282.1030 11.7079 -1967.7205 -6.6655 0.0000 0.0000 111.1745 -1166.4657 42.6739 ENERGY: 1420 123.9119 277.8926 281.8194 10.6342 -1970.8270 -4.7405 0.0000 0.0000 114.7737 -1166.5357 44.0555 ENERGY: 1430 123.0048 282.3698 281.0798 12.3716 -1973.2006 -4.1781 0.0000 0.0000 112.0240 -1166.5286 43.0000 ENERGY: 1440 119.2913 287.4256 279.1861 10.8925 -1970.5432 -5.1458 0.0000 0.0000 112.3689 -1166.5245 43.1324 ENERGY: 1450 120.0860 280.2729 277.7230 10.1170 -1966.9279 -3.2443 0.0000 0.0000 115.3988 -1166.5745 44.2954 ENERGY: 1460 120.6554 279.2529 276.6218 10.3912 -1968.7820 -1.8617 0.0000 0.0000 117.1660 -1166.5564 44.9738 ENERGY: 1470 124.7873 280.0448 276.8765 11.7196 -1972.3349 -2.0547 0.0000 0.0000 114.5004 -1166.4610 43.9506 ENERGY: 1480 123.4974 272.7760 278.5185 10.8573 -1969.0371 2.9016 0.0000 0.0000 114.0266 -1166.4598 43.7687 ENERGY: 1490 126.1490 270.2339 274.9104 10.1560 -1967.1920 2.3285 0.0000 0.0000 116.8596 -1166.5548 44.8562 TIMING: 1500 CPU: 119.085, 0.077268/step Wall: 119.085, 0.077268/step, 0.0751216 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1500 118.0363 277.5290 277.3034 12.0866 -1970.8089 -0.4209 0.0000 0.0000 119.6548 -1166.6197 45.9291 ENERGY: 1510 117.8297 284.7096 278.9419 10.8860 -1978.0447 1.5113 0.0000 0.0000 117.6141 -1166.5521 45.1458 ENERGY: 1520 122.7541 286.6181 281.2693 10.3927 -1975.8348 -8.1247 0.0000 0.0000 116.4736 -1166.4516 44.7080 ENERGY: 1530 126.5356 273.9002 283.6671 11.8372 -1977.4646 -2.2419 0.0000 0.0000 117.2982 -1166.4682 45.0245 ENERGY: 1540 119.3940 280.8044 281.5071 11.8993 -1985.2189 3.9484 0.0000 0.0000 121.1175 -1166.5482 46.4905 ENERGY: 1550 121.4571 282.5944 281.5984 10.5191 -1991.8789 8.9992 0.0000 0.0000 120.1470 -1166.5638 46.1180 ENERGY: 1560 118.5292 279.3553 286.3211 12.0374 -1995.6569 14.4919 0.0000 0.0000 118.3839 -1166.5381 45.4412 ENERGY: 1570 120.7340 283.1547 287.5917 10.1758 -1998.5961 13.8021 0.0000 0.0000 116.6372 -1166.5006 44.7708 ENERGY: 1580 118.3664 280.9038 286.7730 12.1240 -1994.3388 11.5845 0.0000 0.0000 118.0259 -1166.5611 45.3038 ENERGY: 1590 114.3360 289.3169 289.6830 11.1624 -1994.7702 3.5269 0.0000 0.0000 120.0645 -1166.6804 46.0863 TIMING: 1600 CPU: 126.816, 0.0773147/step Wall: 126.816, 0.0773147/step, 0.0730194 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1600 116.3263 283.3071 289.9899 11.2584 -1992.6574 5.2766 0.0000 0.0000 119.8340 -1166.6651 45.9979 ENERGY: 1610 124.3929 288.0563 289.3474 11.6186 -1996.0080 -2.8842 0.0000 0.0000 118.9464 -1166.5306 45.6572 ENERGY: 1620 118.0137 282.1356 289.9065 13.4729 -1995.1550 3.1919 0.0000 0.0000 121.9332 -1166.5012 46.8037 ENERGY: 1630 119.1883 292.7267 290.0707 11.6561 -2001.3191 -3.7220 0.0000 0.0000 124.7707 -1166.6286 47.8928 ENERGY: 1640 121.4740 286.5793 290.0584 10.9380 -2002.7028 0.2191 0.0000 0.0000 126.7295 -1166.7045 48.6447 ENERGY: 1650 122.2225 282.2962 291.1366 12.2256 -2000.7073 -0.3231 0.0000 0.0000 126.5302 -1166.6193 48.5682 ENERGY: 1660 124.9873 279.1027 291.9308 12.5186 -2002.8738 3.7284 0.0000 0.0000 124.1067 -1166.4993 47.6379 ENERGY: 1670 124.3861 282.5399 292.1460 11.6743 -2002.8562 1.9451 0.0000 0.0000 123.6515 -1166.5133 47.4632 ENERGY: 1680 117.7773 287.7417 290.1040 11.2629 -2004.8933 4.7513 0.0000 0.0000 126.6567 -1166.5995 48.6167 ENERGY: 1690 124.5844 276.5423 287.2792 11.6552 -2004.8670 8.6648 0.0000 0.0000 129.5606 -1166.5805 49.7314 TIMING: 1700 CPU: 134.541, 0.0772427/step Wall: 134.541, 0.0772427/step, 0.0708058 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1700 123.1664 282.6068 282.8154 13.8416 -2007.1180 8.5548 0.0000 0.0000 129.5877 -1166.5452 49.7418 ENERGY: 1710 117.9188 284.7743 278.7162 11.8409 -2004.6454 10.1826 0.0000 0.0000 134.6011 -1166.6116 51.6662 ENERGY: 1720 121.6951 281.1364 280.1538 9.7145 -2000.5906 11.1707 0.0000 0.0000 130.1476 -1166.5724 49.9567 ENERGY: 1730 124.2317 282.9108 285.6444 9.6459 -2006.1747 7.5413 0.0000 0.0000 129.7044 -1166.4963 49.7866 ENERGY: 1740 126.6328 287.1611 285.8319 11.6367 -2011.2994 3.8815 0.0000 0.0000 129.6531 -1166.5023 49.7669 ENERGY: 1750 119.2208 295.7330 282.5059 11.9853 -2014.8261 7.3489 0.0000 0.0000 131.4818 -1166.5502 50.4688 ENERGY: 1760 116.4350 297.3984 281.4920 11.9550 -2017.6893 11.0483 0.0000 0.0000 132.8291 -1166.5315 50.9860 ENERGY: 1770 124.5991 286.9855 286.5233 10.7849 -2027.5999 15.6875 0.0000 0.0000 136.5290 -1166.4907 52.4062 ENERGY: 1780 125.3004 286.2459 289.1180 10.4367 -2027.3349 13.8665 0.0000 0.0000 135.8683 -1166.4991 52.1526 ENERGY: 1790 118.6857 282.7685 285.5732 12.1926 -2024.0793 19.3957 0.0000 0.0000 138.8533 -1166.6105 53.2984 TIMING: 1800 CPU: 142.254, 0.0771288/step Wall: 142.254, 0.0771288/step, 0.068559 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1800 121.0441 289.4455 282.0312 11.5359 -2022.2470 16.0819 0.0000 0.0000 135.5537 -1166.5547 52.0318 ENERGY: 1810 125.1357 286.2700 281.2844 10.9846 -2018.9400 9.2108 0.0000 0.0000 139.6066 -1166.4479 53.5875 ENERGY: 1820 119.2965 288.2024 283.2777 10.3015 -2015.4109 7.4532 0.0000 0.0000 140.4472 -1166.4325 53.9102 ENERGY: 1830 117.6098 290.8087 283.4058 10.8307 -2014.7281 6.2239 0.0000 0.0000 139.3426 -1166.5067 53.4862 ENERGY: 1840 124.1861 289.4258 282.8987 10.7433 -2011.1101 -1.2729 0.0000 0.0000 138.6057 -1166.5234 53.2033 ENERGY: 1850 126.5682 281.7985 284.0477 11.3839 -2014.0292 5.4603 0.0000 0.0000 138.2750 -1166.4956 53.0764 ENERGY: 1860 120.1062 283.8325 286.7659 12.0015 -2011.4701 8.4997 0.0000 0.0000 133.7714 -1166.4930 51.3477 ENERGY: 1870 118.3668 286.9824 284.8661 11.0551 -2014.8294 7.6120 0.0000 0.0000 139.3620 -1166.5851 53.4936 ENERGY: 1880 118.3760 278.9754 281.0475 10.7691 -2000.6302 3.4748 0.0000 0.0000 141.4135 -1166.5738 54.2811 ENERGY: 1890 118.1998 280.7133 275.8843 10.6368 -2003.1738 7.4679 0.0000 0.0000 143.7538 -1166.5179 55.1794 TIMING: 1900 CPU: 149.955, 0.0770126/step Wall: 149.955, 0.0770126/step, 0.0663164 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1900 126.7952 286.3981 273.6658 11.3189 -2012.0810 5.0740 0.0000 0.0000 142.3108 -1166.5182 54.6255 ENERGY: 1910 123.7155 290.4953 275.8702 12.8157 -2021.8391 4.9633 0.0000 0.0000 147.3931 -1166.5860 56.5763 ENERGY: 1920 123.9086 293.4390 277.8355 11.7322 -2026.7893 5.9868 0.0000 0.0000 147.2720 -1166.6153 56.5299 ENERGY: 1930 125.6304 298.0626 281.8197 10.7971 -2034.8438 3.7248 0.0000 0.0000 148.1754 -1166.6339 56.8766 ENERGY: 1940 130.7125 305.5499 283.1013 12.0038 -2040.0795 -1.6321 0.0000 0.0000 143.7251 -1166.6189 55.1684 ENERGY: 1950 129.4419 300.1906 284.7917 12.4735 -2040.8718 2.8210 0.0000 0.0000 144.5105 -1166.6426 55.4699 ENERGY: 1960 130.8044 300.7359 286.8433 11.1128 -2040.3901 0.1971 0.0000 0.0000 144.0895 -1166.6069 55.3083 ENERGY: 1970 131.9828 292.0501 283.3373 11.7951 -2033.6486 4.6564 0.0000 0.0000 143.2806 -1166.5463 54.9978 ENERGY: 1980 131.5386 292.4535 280.5525 12.5222 -2026.0667 1.1200 0.0000 0.0000 141.3674 -1166.5126 54.2634 ENERGY: 1990 128.7286 301.6603 279.9091 11.5301 -2022.9902 -0.8546 0.0000 0.0000 135.4789 -1166.5378 52.0031 REASSIGNING VELOCITIES AT STEP 2000 TO 75 KELVIN. TIMING: 2000 CPU: 157.646, 0.0769117/step Wall: 157.646, 0.0769117/step, 0.0640931 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2000 127.1047 298.2696 280.3905 11.0934 -2020.0627 -0.5182 0.0000 0.0000 194.0850 -1109.6376 74.4989 WRITING COORDINATES TO DCD FILE AT STEP 2000 ENERGY: 2010 143.3186 318.8843 278.8515 14.8312 -2020.4294 3.2157 0.0000 0.0000 152.5083 -1108.8197 58.5398 ENERGY: 2020 149.4712 318.4449 277.8291 14.3266 -2027.5265 7.9910 0.0000 0.0000 151.4180 -1108.0456 58.1213 ENERGY: 2030 154.7993 318.1839 278.6759 11.9073 -2031.5092 3.7106 0.0000 0.0000 156.1133 -1108.1188 59.9236 ENERGY: 2040 145.7009 318.0011 283.0796 10.2251 -2029.7465 0.2986 0.0000 0.0000 163.8309 -1108.6103 62.8859 ENERGY: 2050 138.5234 321.6352 284.1948 12.4938 -2030.8176 -1.6986 0.0000 0.0000 167.0518 -1108.6172 64.1222 ENERGY: 2060 152.2943 318.2487 285.3422 14.4754 -2035.6307 -4.3685 0.0000 0.0000 161.3716 -1108.2670 61.9419 ENERGY: 2070 147.1217 304.0996 283.6832 11.5722 -2029.8308 3.3954 0.0000 0.0000 171.5828 -1108.3758 65.8615 ENERGY: 2080 133.7092 297.2047 283.0082 11.1552 -2019.5558 8.6927 0.0000 0.0000 177.1623 -1108.6235 68.0032 ENERGY: 2090 142.3881 305.5036 284.9301 12.2145 -2029.8976 6.7943 0.0000 0.0000 169.5911 -1108.4759 65.0970 TIMING: 2100 CPU: 165.336, 0.0768971/step Wall: 165.336, 0.0768971/step, 0.0619449 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2100 144.8434 301.2949 281.3017 15.3373 -2020.6115 6.5927 0.0000 0.0000 163.0909 -1108.1507 62.6019 ENERGY: 2110 142.4110 300.3601 276.2277 12.4137 -2018.1612 11.5814 0.0000 0.0000 167.0554 -1108.1120 64.1236 ENERGY: 2120 139.9360 300.7260 281.4452 12.2451 -2013.2618 7.5506 0.0000 0.0000 163.0636 -1108.2952 62.5914 ENERGY: 2130 134.4503 305.8217 285.5022 11.4737 -2020.0322 6.7862 0.0000 0.0000 167.5528 -1108.4452 64.3146 ENERGY: 2140 134.0648 293.4639 285.6090 12.5693 -2009.7350 8.2690 0.0000 0.0000 167.3360 -1108.4230 64.2314 ENERGY: 2150 142.4512 293.6228 284.5143 12.8054 -2007.5604 -4.6329 0.0000 0.0000 170.4344 -1108.3652 65.4207 ENERGY: 2160 145.0065 296.7562 289.4036 12.3288 -2003.4070 -7.4141 0.0000 0.0000 159.1545 -1108.1716 61.0909 ENERGY: 2170 137.3664 310.1566 289.6845 11.6222 -2010.6588 -4.2129 0.0000 0.0000 158.0691 -1107.9729 60.6743 ENERGY: 2180 138.2787 300.8742 285.3771 11.4379 -2010.0035 1.3329 0.0000 0.0000 164.8066 -1107.8960 63.2605 ENERGY: 2190 143.2972 304.8855 284.0762 12.9431 -2017.8785 -1.8145 0.0000 0.0000 166.4671 -1108.0240 63.8978 TIMING: 2200 CPU: 173.04, 0.0770446/step Wall: 173.04, 0.0770446/step, 0.0599236 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2200 138.7945 303.0513 283.6306 12.7498 -2024.2292 7.9752 0.0000 0.0000 169.8045 -1108.2232 65.1789 ENERGY: 2210 135.8529 299.8011 284.5486 12.0489 -2029.6957 19.5749 0.0000 0.0000 169.5673 -1108.3022 65.0878 ENERGY: 2220 141.2108 295.2479 288.6249 13.6911 -2035.5888 18.1975 0.0000 0.0000 170.3339 -1108.2827 65.3821 ENERGY: 2230 141.5449 303.1027 294.4774 12.0475 -2045.0524 18.7976 0.0000 0.0000 166.8758 -1108.2065 64.0547 ENERGY: 2240 145.3883 308.5312 289.1313 11.2095 -2043.0731 16.9740 0.0000 0.0000 163.7155 -1108.1234 62.8417 ENERGY: 2250 137.9506 305.0159 286.1497 13.3777 -2037.8055 18.8313 0.0000 0.0000 168.2754 -1108.2051 64.5919 ENERGY: 2260 144.0547 296.7346 285.7392 13.7981 -2030.0610 12.4040 0.0000 0.0000 169.0654 -1108.2650 64.8952 ENERGY: 2270 146.0819 305.6796 280.1031 13.3423 -2035.0312 12.6196 0.0000 0.0000 169.0319 -1108.1728 64.8823 ENERGY: 2280 145.2189 310.6073 280.1006 10.6348 -2033.1123 14.8530 0.0000 0.0000 163.6023 -1108.0954 62.7982 ENERGY: 2290 141.3501 315.4140 281.5288 13.2946 -2038.8185 12.2512 0.0000 0.0000 166.6494 -1108.3305 63.9678 TIMING: 2300 CPU: 180.771, 0.0773114/step Wall: 180.771, 0.0773114/step, 0.0579835 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2300 146.5324 303.6444 283.5944 14.4918 -2041.5345 12.8109 0.0000 0.0000 171.8994 -1108.5613 65.9830 ENERGY: 2310 142.8956 310.3155 284.6473 11.8491 -2040.2577 9.5459 0.0000 0.0000 172.6268 -1108.3774 66.2622 ENERGY: 2320 143.7320 313.0659 286.9522 14.2732 -2039.7091 12.7148 0.0000 0.0000 160.9598 -1108.0111 61.7839 ENERGY: 2330 150.0897 307.7347 288.0942 12.4793 -2036.7384 13.2283 0.0000 0.0000 157.0926 -1108.0196 60.2995 ENERGY: 2340 136.6667 301.4493 292.2556 11.9883 -2034.8806 18.4912 0.0000 0.0000 165.6639 -1108.3656 63.5895 ENERGY: 2350 140.3556 303.3244 291.2841 14.4189 -2036.8314 11.0520 0.0000 0.0000 167.8724 -1108.5241 64.4373 ENERGY: 2360 135.6051 304.7892 286.9812 11.1154 -2027.2812 12.4962 0.0000 0.0000 167.8779 -1108.4161 64.4393 ENERGY: 2370 135.9558 306.9256 285.4233 10.7097 -2017.0598 6.7880 0.0000 0.0000 162.9789 -1108.2785 62.5589 ENERGY: 2380 133.8728 299.8741 286.9069 12.5082 -2012.6561 10.8566 0.0000 0.0000 160.3784 -1108.2591 61.5607 ENERGY: 2390 141.7326 312.8683 285.3929 13.8820 -2020.2348 -2.3964 0.0000 0.0000 160.5669 -1108.1885 61.6331 TIMING: 2400 CPU: 188.509, 0.0773782/step Wall: 188.509, 0.0773782/step, 0.0558843 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2400 134.9540 296.5970 284.2788 12.7905 -2013.9486 5.7997 0.0000 0.0000 171.4080 -1108.1208 65.7944 ENERGY: 2410 138.7250 307.7457 285.9128 11.0329 -2026.4779 4.9080 0.0000 0.0000 170.0300 -1108.1236 65.2654 ENERGY: 2420 143.7000 311.1066 284.4500 13.1825 -2032.1670 6.1573 0.0000 0.0000 165.3169 -1108.2536 63.4563 ENERGY: 2430 143.1014 319.7862 285.8509 14.1370 -2041.9074 14.5763 0.0000 0.0000 156.1426 -1108.3129 59.9348 ENERGY: 2440 140.6479 305.8740 290.0837 13.5617 -2035.6334 17.1660 0.0000 0.0000 159.9516 -1108.3485 61.3969 ENERGY: 2450 147.7057 307.9868 287.1213 12.1936 -2044.2630 16.0878 0.0000 0.0000 164.8168 -1108.3510 63.2644 ENERGY: 2460 137.7475 313.0061 284.5726 14.7278 -2030.5210 6.6535 0.0000 0.0000 165.5957 -1108.2178 63.5634 ENERGY: 2470 145.8153 296.9825 283.1270 13.0943 -2018.2097 7.2586 0.0000 0.0000 163.8439 -1108.0881 62.8909 ENERGY: 2480 148.3554 304.4037 282.2392 14.0307 -2016.3083 -2.6214 0.0000 0.0000 161.7590 -1108.1416 62.0907 ENERGY: 2490 144.4545 303.7616 280.3369 12.9078 -2022.2946 2.2626 0.0000 0.0000 170.2293 -1108.3418 65.3419 TIMING: 2500 CPU: 196.236, 0.0772705/step Wall: 196.236, 0.0772705/step, 0.0536601 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2500 140.7671 299.4039 278.1466 11.9497 -2008.9324 0.5970 0.0000 0.0000 169.6970 -1108.3712 65.1376 ENERGY: 2510 151.9557 316.7211 275.3368 11.6272 -2025.2698 -2.3712 0.0000 0.0000 163.7786 -1108.2215 62.8659 ENERGY: 2520 152.1376 303.2801 274.0121 14.4594 -2026.8362 1.8294 0.0000 0.0000 172.9352 -1108.1824 66.3806 ENERGY: 2530 148.9335 316.3032 273.5221 12.9748 -2023.5856 -4.4018 0.0000 0.0000 168.1582 -1108.0957 64.5469 ENERGY: 2540 146.4865 307.7625 273.7313 10.6363 -2022.3361 3.7297 0.0000 0.0000 171.8681 -1108.1218 65.9710 ENERGY: 2550 150.2121 316.2164 274.7006 11.5589 -2035.1698 3.5624 0.0000 0.0000 170.6780 -1108.2415 65.5142 ENERGY: 2560 141.2708 306.5694 277.2867 14.3106 -2029.4315 9.1380 0.0000 0.0000 172.3966 -1108.4595 66.1738 ENERGY: 2570 137.6995 309.8495 282.9640 14.1752 -2034.1408 15.1451 0.0000 0.0000 165.7889 -1108.5185 63.6375 ENERGY: 2580 142.0070 311.5528 285.2279 13.1319 -2037.8191 10.8450 0.0000 0.0000 166.6509 -1108.4035 63.9684 ENERGY: 2590 144.9804 306.1370 289.5751 12.3648 -2032.5030 7.0996 0.0000 0.0000 164.1292 -1108.2171 63.0004 TIMING: 2600 CPU: 203.947, 0.0771073/step Wall: 203.947, 0.0771073/step, 0.0514049 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2600 139.1972 298.7259 292.3878 12.4854 -2023.2871 3.2101 0.0000 0.0000 169.0335 -1108.2470 64.8830 ENERGY: 2610 134.1455 303.2651 289.5060 13.2201 -2011.4459 -4.7470 0.0000 0.0000 167.7159 -1108.3403 64.3772 ENERGY: 2620 139.8435 295.3631 291.4383 15.5115 -2016.2337 -6.8839 0.0000 0.0000 172.5794 -1108.3819 66.2440 ENERGY: 2630 137.0764 299.2763 289.8871 12.9384 -2014.9671 -0.3052 0.0000 0.0000 167.8247 -1108.2692 64.4189 ENERGY: 2640 136.1824 310.3651 286.3108 11.8788 -2021.4408 -3.2243 0.0000 0.0000 171.6205 -1108.3074 65.8760 ENERGY: 2650 135.1409 311.5946 287.0429 13.3872 -2021.0585 -2.6588 0.0000 0.0000 168.1276 -1108.4241 64.5352 ENERGY: 2660 137.5200 315.5098 287.3231 12.9706 -2019.8923 -11.7319 0.0000 0.0000 169.8577 -1108.4430 65.1993 ENERGY: 2670 140.4958 313.2093 286.9474 12.6125 -2021.1401 -5.3427 0.0000 0.0000 165.0566 -1108.1611 63.3564 ENERGY: 2680 153.2831 310.3342 286.8051 13.3223 -2031.9384 -7.8475 0.0000 0.0000 168.0022 -1108.0391 64.4871 ENERGY: 2690 142.9838 323.2227 290.7078 14.2208 -2039.1057 -3.7923 0.0000 0.0000 163.5160 -1108.2469 62.7651 TIMING: 2700 CPU: 211.684, 0.0773693/step Wall: 211.684, 0.0773693/step, 0.0494304 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2700 143.6112 310.8284 291.9429 11.9718 -2036.1738 -5.2911 0.0000 0.0000 174.5294 -1108.5813 66.9925 ENERGY: 2710 150.0928 305.0076 291.3469 12.6100 -2031.2724 -4.8379 0.0000 0.0000 168.6148 -1108.4382 64.7222 ENERGY: 2720 142.5387 300.7319 287.2439 12.4011 -2020.0452 1.4332 0.0000 0.0000 167.5824 -1108.1139 64.3259 ENERGY: 2730 144.3495 297.6765 283.0566 12.5553 -2010.0480 -2.7013 0.0000 0.0000 167.0156 -1108.0959 64.1084 ENERGY: 2740 139.8148 303.6209 280.5163 13.6621 -2014.6220 1.5591 0.0000 0.0000 167.1605 -1108.2884 64.1640 ENERGY: 2750 137.8636 298.3319 283.7371 12.5524 -2019.7600 14.8941 0.0000 0.0000 164.1538 -1108.2271 63.0099 ENERGY: 2760 140.0688 297.3747 286.5974 12.0225 -2021.8745 19.0859 0.0000 0.0000 158.7432 -1107.9819 60.9331 ENERGY: 2770 139.8289 302.5279 286.7158 13.9155 -2029.0664 10.6742 0.0000 0.0000 167.3802 -1108.0238 64.2483 ENERGY: 2780 135.4028 291.5233 288.3190 12.7498 -2021.4048 9.0317 0.0000 0.0000 176.0987 -1108.2795 67.5949 ENERGY: 2790 141.5307 297.9197 288.4663 13.5626 -2021.5020 2.6488 0.0000 0.0000 169.1001 -1108.2738 64.9085 TIMING: 2800 CPU: 219.65, 0.0796648/step Wall: 219.65, 0.0796648/step, 0.0486841 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2800 142.5850 297.8897 286.1276 14.5258 -2015.7051 -0.7036 0.0000 0.0000 167.1080 -1108.1726 64.1438 ENERGY: 2810 139.8320 303.8896 286.1716 14.0383 -2022.1705 -1.3017 0.0000 0.0000 171.3931 -1108.1477 65.7886 ENERGY: 2820 143.2437 302.4016 286.9349 13.8785 -2021.5410 -2.1086 0.0000 0.0000 169.0590 -1108.1318 64.8927 ENERGY: 2830 145.2374 313.4414 286.9306 14.9794 -2039.8391 2.5211 0.0000 0.0000 168.6384 -1108.0907 64.7313 ENERGY: 2840 152.7500 299.7590 286.5135 13.5041 -2042.8427 16.9350 0.0000 0.0000 165.3188 -1108.0624 63.4570 ENERGY: 2850 139.6725 299.8673 286.4017 13.0503 -2031.8382 17.0317 0.0000 0.0000 167.6241 -1108.1907 64.3419 ENERGY: 2860 137.1124 301.0262 285.3586 13.4529 -2033.7112 14.5322 0.0000 0.0000 173.8007 -1108.4281 66.7128 ENERGY: 2870 143.2462 302.0692 282.0749 13.5014 -2035.1991 12.2364 0.0000 0.0000 173.5927 -1108.4784 66.6330 ENERGY: 2880 137.3689 306.4144 282.5742 12.6975 -2037.2762 17.2470 0.0000 0.0000 172.6595 -1108.3146 66.2748 ENERGY: 2890 147.4224 292.9535 287.2486 15.4860 -2040.1705 17.2458 0.0000 0.0000 171.6319 -1108.1823 65.8803 TIMING: 2900 CPU: 227.368, 0.0771765/step Wall: 227.368, 0.0771765/step, 0.0450196 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2900 145.3205 316.0565 285.6691 14.0434 -2038.8369 1.8130 0.0000 0.0000 167.7059 -1108.2285 64.3733 ENERGY: 2910 147.2427 305.7469 286.9805 11.7146 -2032.0657 1.0860 0.0000 0.0000 170.8877 -1108.4074 65.5947 ENERGY: 2920 133.6379 299.2277 287.8483 10.9796 -2021.8666 9.3459 0.0000 0.0000 172.4007 -1108.4266 66.1754 ENERGY: 2930 144.5001 308.0500 281.5275 14.4846 -2035.1584 2.6902 0.0000 0.0000 175.5743 -1108.3318 67.3936 ENERGY: 2940 133.8499 315.1240 283.1726 14.2872 -2029.6266 0.2312 0.0000 0.0000 174.5781 -1108.3835 67.0112 ENERGY: 2950 132.5877 300.3914 283.8220 10.4707 -2012.4052 -2.9978 0.0000 0.0000 179.5280 -1108.6032 68.9112 ENERGY: 2960 139.6106 307.6793 281.0417 10.7584 -2028.2917 1.6388 0.0000 0.0000 179.0761 -1108.4869 68.7377 ENERGY: 2970 156.7053 302.2674 284.0828 11.9674 -2033.1600 3.9616 0.0000 0.0000 166.1363 -1108.0392 63.7709 ENERGY: 2980 143.5301 310.8020 283.3095 13.4820 -2033.7930 2.0416 0.0000 0.0000 172.5898 -1108.0380 66.2480 ENERGY: 2990 140.0948 313.7711 282.6941 11.5849 -2028.8966 1.9574 0.0000 0.0000 170.3560 -1108.4382 65.3906 REASSIGNING VELOCITIES AT STEP 3000 TO 100 KELVIN. TIMING: 3000 CPU: 235.092, 0.0772352/step Wall: 235.092, 0.0772352/step, 0.0429084 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3000 137.7115 321.3805 283.5396 10.2693 -2043.5814 0.9498 0.0000 0.0000 264.4076 -1025.3231 101.4920 WRITING COORDINATES TO DCD FILE AT STEP 3000 ENERGY: 3010 161.7227 336.2663 290.4202 15.1555 -2039.2552 2.2261 0.0000 0.0000 209.3847 -1024.0797 80.3716 ENERGY: 3020 165.0816 328.6579 285.2270 13.6547 -2041.2474 14.4422 0.0000 0.0000 211.0100 -1023.1740 80.9955 ENERGY: 3030 171.1656 318.0938 285.5854 16.5064 -2036.3493 15.3526 0.0000 0.0000 206.1833 -1023.4622 79.1427 ENERGY: 3040 157.7132 333.6894 282.1609 13.3507 -2039.8494 9.6492 0.0000 0.0000 219.0526 -1024.2333 84.0826 ENERGY: 3050 150.7779 313.1258 289.7213 11.7789 -2025.1567 13.3401 0.0000 0.0000 222.2906 -1024.1221 85.3255 ENERGY: 3060 153.9255 329.2528 291.1463 16.3193 -2034.6290 5.8872 0.0000 0.0000 214.6432 -1023.4547 82.3900 ENERGY: 3070 168.3427 313.6959 287.0282 14.3308 -2037.7740 13.2862 0.0000 0.0000 217.6406 -1023.4496 83.5406 ENERGY: 3080 159.0574 317.9936 291.2591 15.4464 -2033.2208 7.0543 0.0000 0.0000 218.5271 -1023.8828 83.8809 ENERGY: 3090 172.0869 317.2625 290.6583 11.3733 -2037.3427 1.3828 0.0000 0.0000 220.6492 -1023.9296 84.6955 TIMING: 3100 CPU: 242.793, 0.0770115/step Wall: 242.793, 0.0770115/step, 0.0406449 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3100 177.1902 334.3505 291.6857 14.4954 -2047.7057 -0.2646 0.0000 0.0000 206.8385 -1023.4100 79.3943 ENERGY: 3110 175.4896 319.5100 287.6085 14.4063 -2039.9064 14.0992 0.0000 0.0000 205.6441 -1023.1487 78.9358 ENERGY: 3120 166.5281 332.6884 286.3832 16.8394 -2031.0588 3.4299 0.0000 0.0000 201.8523 -1023.3375 77.4803 ENERGY: 3130 167.0854 324.8805 287.3650 16.7907 -2034.1502 7.7954 0.0000 0.0000 206.6722 -1023.5610 79.3304 ENERGY: 3140 154.3425 326.3319 288.1857 13.3345 -2027.8483 6.6622 0.0000 0.0000 215.4899 -1023.5017 82.7150 ENERGY: 3150 159.3992 314.8685 288.9650 12.6461 -2015.5983 11.3965 0.0000 0.0000 205.0266 -1023.2964 78.6988 ENERGY: 3160 179.1531 315.6970 288.1290 15.7484 -2037.5244 1.8370 0.0000 0.0000 213.6798 -1023.2801 82.0203 ENERGY: 3170 178.9388 328.9617 288.5310 17.9053 -2037.7609 -3.7351 0.0000 0.0000 204.0304 -1023.1289 78.3164 ENERGY: 3180 160.2066 337.5734 288.5878 12.8106 -2021.8210 -7.2025 0.0000 0.0000 206.7715 -1023.0737 79.3685 ENERGY: 3190 161.8421 334.6567 284.0157 13.8393 -2026.5451 4.6217 0.0000 0.0000 204.2956 -1023.2741 78.4182 TIMING: 3200 CPU: 250.479, 0.0768677/step Wall: 250.479, 0.0768676/step, 0.0384338 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3200 168.2520 332.3368 285.9362 15.4335 -2031.7437 -4.5653 0.0000 0.0000 210.7543 -1023.5962 80.8973 ENERGY: 3210 163.3413 323.3670 288.0760 17.3938 -2025.1155 1.3864 0.0000 0.0000 207.9321 -1023.6187 79.8140 ENERGY: 3220 163.5249 318.4945 285.9182 14.7467 -2025.9127 2.9475 0.0000 0.0000 216.8665 -1023.4143 83.2435 ENERGY: 3230 160.8486 329.9512 284.5297 13.1184 -2031.4955 20.9975 0.0000 0.0000 198.8995 -1023.1507 76.3469 ENERGY: 3240 170.4599 329.8305 288.7832 15.1286 -2039.5063 12.4964 0.0000 0.0000 199.4777 -1023.3300 76.5688 ENERGY: 3250 151.0997 321.5241 290.0934 15.2921 -2026.3685 16.1742 0.0000 0.0000 208.5030 -1023.6819 80.0332 ENERGY: 3260 162.3635 310.9425 289.1316 15.0477 -2028.5654 15.7364 0.0000 0.0000 211.7160 -1023.6278 81.2665 ENERGY: 3270 162.3787 322.6895 286.6669 15.5303 -2030.5242 10.7232 0.0000 0.0000 209.1671 -1023.3685 80.2881 ENERGY: 3280 168.1203 323.6861 290.0622 14.0889 -2036.7988 14.9622 0.0000 0.0000 202.4754 -1023.4037 77.7195 ENERGY: 3290 154.0477 334.0276 284.2792 12.6911 -2033.1089 10.7193 0.0000 0.0000 213.4487 -1023.8952 81.9315 TIMING: 3300 CPU: 258.18, 0.077008/step Wall: 258.18, 0.077008/step, 0.0363649 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3300 167.3468 321.9365 287.0187 14.0625 -2041.7110 9.5856 0.0000 0.0000 217.6190 -1024.1421 83.5323 ENERGY: 3310 156.5254 333.1026 289.0950 16.8529 -2046.4690 15.1777 0.0000 0.0000 211.9146 -1023.8009 81.3427 ENERGY: 3320 170.7260 326.7156 282.8274 14.9532 -2046.8868 18.1497 0.0000 0.0000 210.0291 -1023.4858 80.6190 ENERGY: 3330 160.7579 336.3689 284.2142 15.1564 -2042.3493 12.7853 0.0000 0.0000 209.3707 -1023.6960 80.3662 ENERGY: 3340 156.1400 318.5097 289.9528 17.7263 -2036.3751 15.1117 0.0000 0.0000 214.9428 -1023.9918 82.5051 ENERGY: 3350 149.5521 342.0183 290.8757 14.9739 -2037.8721 10.2920 0.0000 0.0000 206.4329 -1023.7271 79.2386 ENERGY: 3360 169.7992 327.9185 290.3020 13.7328 -2030.3028 1.0957 0.0000 0.0000 204.0848 -1023.3697 78.3372 ENERGY: 3370 154.5724 332.8249 291.7619 14.6512 -2026.7432 1.0039 0.0000 0.0000 208.5458 -1023.3832 80.0496 ENERGY: 3380 166.7800 318.4414 296.4062 19.1186 -2038.5739 4.7513 0.0000 0.0000 209.4725 -1023.6038 80.4053 ENERGY: 3390 155.9941 325.1661 297.6409 15.6393 -2037.3890 1.4661 0.0000 0.0000 217.7299 -1023.7526 83.5749 TIMING: 3400 CPU: 265.898, 0.0771729/step Wall: 265.898, 0.0771729/step, 0.0342991 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3400 161.2522 312.4865 298.7069 14.5572 -2030.7067 16.1732 0.0000 0.0000 204.0300 -1023.5007 78.3162 ENERGY: 3410 163.4467 313.3280 293.1065 14.0579 -2038.3925 22.8798 0.0000 0.0000 208.2534 -1023.3203 79.9374 ENERGY: 3420 166.4104 330.1307 287.5893 16.8515 -2045.0138 13.9970 0.0000 0.0000 206.5928 -1023.4421 79.3000 ENERGY: 3430 149.2732 330.3806 288.0024 16.1387 -2033.0752 12.1186 0.0000 0.0000 213.4822 -1023.6794 81.9444 ENERGY: 3440 163.7678 313.2223 290.9971 15.0463 -2034.7812 16.5934 0.0000 0.0000 211.5066 -1023.6477 81.1861 ENERGY: 3450 168.8968 333.9021 291.5706 13.9393 -2050.0066 6.2823 0.0000 0.0000 212.0430 -1023.3724 81.3920 ENERGY: 3460 159.0394 325.6641 292.2139 14.2457 -2041.3240 18.3501 0.0000 0.0000 208.6643 -1023.1465 80.0951 ENERGY: 3470 162.2437 341.3317 290.5421 16.3228 -2046.2880 10.1674 0.0000 0.0000 202.4993 -1023.1809 77.7287 ENERGY: 3480 168.6674 328.8086 289.6581 17.7327 -2045.0202 10.1234 0.0000 0.0000 206.6940 -1023.3361 79.3388 ENERGY: 3490 177.6936 320.3025 286.5309 14.1835 -2040.1297 14.7218 0.0000 0.0000 203.3906 -1023.3067 78.0708 TIMING: 3500 CPU: 273.619, 0.0772101/step Wall: 273.619, 0.0772101/step, 0.0321709 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3500 161.7786 325.3893 288.1089 12.3168 -2022.1015 6.3495 0.0000 0.0000 204.8601 -1023.2984 78.6348 ENERGY: 3510 163.3216 329.1254 287.9441 17.2290 -2036.6392 2.9763 0.0000 0.0000 212.5607 -1023.4821 81.5907 ENERGY: 3520 168.8489 322.8933 283.7106 19.9572 -2038.3398 8.8809 0.0000 0.0000 210.5222 -1023.5266 80.8082 ENERGY: 3530 167.0933 325.1340 285.7275 17.1982 -2035.8248 11.7796 0.0000 0.0000 205.5150 -1023.3772 78.8862 ENERGY: 3540 162.4287 338.8783 282.6325 15.1243 -2045.9670 15.6691 0.0000 0.0000 207.9587 -1023.2754 79.8243 ENERGY: 3550 165.2936 337.9367 285.5888 16.8252 -2050.6981 13.8784 0.0000 0.0000 207.7813 -1023.3941 79.7562 ENERGY: 3560 163.5713 332.0189 283.7247 15.7223 -2044.6158 13.4683 0.0000 0.0000 212.4482 -1023.6621 81.5475 ENERGY: 3570 164.4922 338.5132 283.4278 15.0531 -2043.9407 7.9395 0.0000 0.0000 210.8490 -1023.6658 80.9337 ENERGY: 3580 166.3942 324.4505 281.4597 17.1943 -2037.4662 5.5603 0.0000 0.0000 218.8329 -1023.5743 83.9983 ENERGY: 3590 158.7537 335.8950 283.3620 12.8842 -2036.0388 8.2997 0.0000 0.0000 213.3167 -1023.5276 81.8809 TIMING: 3600 CPU: 281.344, 0.0772554/step Wall: 281.344, 0.0772554/step, 0.0300438 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3600 159.7220 327.0442 284.5982 12.3099 -2027.9315 5.9323 0.0000 0.0000 214.6101 -1023.7148 82.3774 ENERGY: 3610 152.9876 334.7694 280.7684 15.3176 -2031.6187 9.6804 0.0000 0.0000 214.3037 -1023.7918 82.2597 ENERGY: 3620 155.8789 319.0291 281.6207 13.2087 -2025.7072 19.3256 0.0000 0.0000 212.9732 -1023.6711 81.7490 ENERGY: 3630 150.9313 318.9764 283.5317 12.9682 -2015.2557 12.9424 0.0000 0.0000 212.2108 -1023.6949 81.4564 ENERGY: 3640 155.0732 329.2802 287.3395 14.9511 -2028.5396 5.1531 0.0000 0.0000 212.8199 -1023.9226 81.6902 ENERGY: 3650 163.6788 322.4874 287.1368 14.9773 -2039.2405 8.6316 0.0000 0.0000 218.4214 -1023.9071 83.8403 ENERGY: 3660 163.5926 325.9449 286.3676 13.7586 -2037.1118 15.5417 0.0000 0.0000 208.3434 -1023.5630 79.9719 ENERGY: 3670 160.1344 334.5133 285.4573 14.2208 -2040.4511 11.1842 0.0000 0.0000 211.4274 -1023.5138 81.1557 ENERGY: 3680 170.2907 330.6707 281.4617 14.5969 -2036.9817 10.0178 0.0000 0.0000 206.3915 -1023.5524 79.2227 ENERGY: 3690 164.2951 328.4851 280.4080 13.0953 -2032.3418 10.5882 0.0000 0.0000 211.9119 -1023.5582 81.3417 TIMING: 3700 CPU: 289.07, 0.0772615/step Wall: 289.07, 0.0772615/step, 0.0279 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3700 161.8869 317.8474 279.8286 14.4580 -2029.9548 19.0911 0.0000 0.0000 213.2796 -1023.5630 81.8667 ENERGY: 3710 165.2011 327.7875 281.7544 13.9796 -2031.6895 8.0707 0.0000 0.0000 211.3009 -1023.5954 81.1071 ENERGY: 3720 162.9930 322.3439 280.5529 13.4257 -2023.3949 9.0441 0.0000 0.0000 211.4780 -1023.5574 81.1751 ENERGY: 3730 159.9933 313.8638 283.4970 15.3973 -2016.8326 6.8033 0.0000 0.0000 213.8510 -1023.4270 82.0860 ENERGY: 3740 165.7394 320.7806 287.9152 13.0796 -2026.1303 2.8307 0.0000 0.0000 212.4879 -1023.2970 81.5628 ENERGY: 3750 158.2893 329.2928 288.4106 12.2843 -2026.2210 6.3647 0.0000 0.0000 208.2663 -1023.3130 79.9423 ENERGY: 3760 166.4269 332.3248 285.9785 13.4376 -2028.9649 -3.3859 0.0000 0.0000 210.8349 -1023.3481 80.9283 ENERGY: 3770 168.4781 331.9295 287.8931 16.2643 -2031.0844 -3.7992 0.0000 0.0000 207.1054 -1023.2133 79.4967 ENERGY: 3780 167.6761 333.7736 287.0758 15.7475 -2032.7240 -2.6747 0.0000 0.0000 207.9812 -1023.1444 79.8329 ENERGY: 3790 157.6626 330.1605 284.8010 12.6394 -2024.1272 7.6813 0.0000 0.0000 207.9405 -1023.2418 79.8173 TIMING: 3800 CPU: 296.794, 0.0772321/step Wall: 296.794, 0.0772321/step, 0.025744 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3800 168.4483 322.1331 281.9489 14.6673 -2015.1254 -3.5416 0.0000 0.0000 208.1472 -1023.3221 79.8966 ENERGY: 3810 167.2313 312.2599 279.7036 17.4102 -2012.9647 3.2912 0.0000 0.0000 209.7645 -1023.3041 80.5174 ENERGY: 3820 162.8627 317.3825 280.0108 15.8476 -2015.3547 7.3862 0.0000 0.0000 208.5148 -1023.3501 80.0377 ENERGY: 3830 164.1139 320.0067 284.5968 10.9007 -2019.2872 5.9122 0.0000 0.0000 210.3821 -1023.3748 80.7545 ENERGY: 3840 170.0917 310.2193 286.4003 17.2579 -2016.3748 3.7610 0.0000 0.0000 205.4154 -1023.2291 78.8480 ENERGY: 3850 172.6587 321.6131 285.3889 18.8440 -2028.5982 -0.2138 0.0000 0.0000 207.0615 -1023.2459 79.4798 ENERGY: 3860 167.7617 321.8857 285.1529 14.0746 -2036.1042 10.5178 0.0000 0.0000 213.0614 -1023.6502 81.7829 ENERGY: 3870 155.7144 325.2996 286.8764 13.0286 -2039.0518 12.5213 0.0000 0.0000 221.6210 -1023.9905 85.0685 ENERGY: 3880 164.3344 316.3662 288.0991 16.2336 -2029.6747 8.8769 0.0000 0.0000 212.1429 -1023.6216 81.4303 ENERGY: 3890 164.1356 319.9439 283.7348 16.2697 -2028.4268 13.2486 0.0000 0.0000 207.8275 -1023.2668 79.7739 TIMING: 3900 CPU: 304.519, 0.077251/step Wall: 304.519, 0.077251/step, 0.0236045 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3900 160.5049 319.5945 285.8191 14.4970 -2023.4844 13.4155 0.0000 0.0000 206.1114 -1023.5420 79.1152 ENERGY: 3910 153.4061 315.0561 289.6790 15.0331 -2024.9377 16.1349 0.0000 0.0000 211.5946 -1024.0340 81.2198 ENERGY: 3920 159.1370 307.1568 289.2670 13.0903 -2027.0073 14.2710 0.0000 0.0000 220.0765 -1024.0087 84.4756 ENERGY: 3930 156.9855 319.8716 289.6870 13.2672 -2023.0971 13.8815 0.0000 0.0000 205.8699 -1023.5344 79.0225 ENERGY: 3940 162.7695 318.2583 292.9807 15.2689 -2032.3088 7.2859 0.0000 0.0000 212.0628 -1023.6827 81.3996 ENERGY: 3950 151.4542 326.5234 295.6500 16.8631 -2031.5871 1.8521 0.0000 0.0000 215.1234 -1024.1211 82.5744 ENERGY: 3960 151.2694 315.3572 295.7881 12.8025 -2023.5410 5.9325 0.0000 0.0000 218.2659 -1024.1254 83.7806 ENERGY: 3970 154.3305 313.0502 292.4747 10.5403 -2026.8354 13.2069 0.0000 0.0000 219.4980 -1023.7347 84.2536 ENERGY: 3980 164.7201 316.8806 294.0921 16.7319 -2031.0692 3.8009 0.0000 0.0000 211.3344 -1023.5092 81.1200 ENERGY: 3990 159.3530 320.0182 290.2273 17.4711 -2026.7730 1.2555 0.0000 0.0000 214.6721 -1023.7758 82.4012 REASSIGNING VELOCITIES AT STEP 4000 TO 125 KELVIN. TIMING: 4000 CPU: 312.254, 0.077353/step Wall: 312.254, 0.077353/step, 0.0214869 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4000 159.3080 317.5898 288.4642 12.3105 -2024.9296 -4.5313 0.0000 0.0000 324.7377 -927.0506 124.6495 WRITING COORDINATES TO DCD FILE AT STEP 4000 ENERGY: 4010 173.0536 346.4773 299.4800 15.4745 -2028.3823 10.3105 0.0000 0.0000 257.7837 -925.8028 98.9494 ENERGY: 4020 179.7120 345.9034 293.9010 16.5234 -2031.2544 17.1420 0.0000 0.0000 252.9492 -925.1233 97.0937 ENERGY: 4030 175.0401 355.1682 292.0972 15.0622 -2039.7828 30.4172 0.0000 0.0000 246.6550 -925.3429 94.6777 ENERGY: 4040 173.2137 365.1488 297.3480 20.0207 -2052.4604 15.9804 0.0000 0.0000 254.9072 -925.8415 97.8453 ENERGY: 4050 170.4204 342.4182 298.6840 19.2538 -2045.3441 21.0902 0.0000 0.0000 267.6940 -925.7836 102.7534 ENERGY: 4060 184.1796 335.9691 295.2468 16.3778 -2037.7912 15.3762 0.0000 0.0000 265.1405 -925.5011 101.7733 ENERGY: 4070 179.4364 344.0722 290.0225 15.4616 -2037.2826 22.7745 0.0000 0.0000 259.8934 -925.6220 99.7592 ENERGY: 4080 178.4466 344.4929 290.8275 17.0793 -2038.9222 17.2725 0.0000 0.0000 264.9932 -925.8103 101.7167 ENERGY: 4090 172.7840 346.9423 289.1931 18.5428 -2026.7981 18.0377 0.0000 0.0000 255.5762 -925.7221 98.1021 TIMING: 4100 CPU: 319.997, 0.0774323/step Wall: 319.997, 0.0774323/step, 0.0193581 hours remaining, 31735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4100 178.6226 347.1196 285.9282 15.5455 -2023.5903 7.1603 0.0000 0.0000 263.5885 -925.6255 101.1776 ENERGY: 4110 188.3770 351.9499 291.7651 17.1388 -2025.0562 -3.9905 0.0000 0.0000 254.3316 -925.4842 97.6243 ENERGY: 4120 179.8521 344.4810 298.7520 16.4576 -2024.3569 2.2596 0.0000 0.0000 257.0470 -925.5076 98.6666 ENERGY: 4130 178.8067 339.9233 295.4903 15.1534 -2032.5645 9.8131 0.0000 0.0000 267.7259 -925.6519 102.7657 ENERGY: 4140 191.3208 330.9975 296.3373 15.7336 -2030.0243 10.2777 0.0000 0.0000 259.6767 -925.6808 99.6760 ENERGY: 4150 177.0172 330.5014 294.6512 15.8516 -2018.9840 3.3430 0.0000 0.0000 271.7780 -925.8415 104.3211 ENERGY: 4160 167.6282 342.6803 296.8215 15.9744 -2014.4113 8.1642 0.0000 0.0000 257.4569 -925.6858 98.8240 ENERGY: 4170 180.2070 355.5382 292.3753 15.1844 -2030.3485 7.7736 0.0000 0.0000 253.9570 -925.3130 97.4805 ENERGY: 4180 176.9927 342.4251 292.0534 17.8257 -2024.0643 13.7320 0.0000 0.0000 255.8388 -925.1966 98.2028 ENERGY: 4190 177.0788 346.9237 289.6040 15.8966 -2029.4323 11.6414 0.0000 0.0000 262.9277 -925.3601 100.9239 Info: Load balance cycle 3 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to -1=1.01 dCurOverload=1 max=7.51325 avg=7.51325 Info: Refinement at overLoad=1.02 Info: min = 7.51325 processor 0 Info: max = 7.51325 processor 0 Info: total = 7.51325 average = 7.51325 TIMING: 4200 CPU: 327.784, 0.0778648/step Wall: 327.784, 0.0778648/step, 0.0173033 hours remaining, 31751 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4200 177.2371 355.5967 291.5986 15.6334 -2040.8013 10.7477 0.0000 0.0000 264.3951 -925.5926 101.4872 ENERGY: 4210 168.8092 355.1823 294.5240 16.7376 -2041.2724 17.3180 0.0000 0.0000 263.0444 -925.6568 100.9687 ENERGY: 4220 175.8651 353.3356 287.3514 16.7504 -2038.9108 16.7401 0.0000 0.0000 263.3560 -925.5121 101.0883 ENERGY: 4230 182.3175 360.6512 279.3781 20.0822 -2037.7176 12.7261 0.0000 0.0000 257.1423 -925.4202 98.7032 ENERGY: 4240 174.5389 370.3961 279.6731 15.4455 -2033.1097 6.5764 0.0000 0.0000 260.9137 -925.5660 100.1508 ENERGY: 4250 170.9703 353.3575 286.4637 14.5314 -2032.2729 17.1755 0.0000 0.0000 264.1161 -925.6584 101.3801 ENERGY: 4260 181.3995 348.8179 288.6036 14.3112 -2034.0769 6.9815 0.0000 0.0000 268.4484 -925.5148 103.0430 ENERGY: 4270 185.0265 356.7693 285.1994 16.4806 -2038.7255 6.8909 0.0000 0.0000 262.9950 -925.3638 100.9497 ENERGY: 4280 176.8008 356.2562 285.1678 16.2896 -2037.2910 12.6680 0.0000 0.0000 264.5297 -925.5788 101.5388 ENERGY: 4290 175.4530 366.9849 286.3165 16.4036 -2049.0630 10.4593 0.0000 0.0000 267.6048 -925.8410 102.7192 TIMING: 4300 CPU: 335.534, 0.0775089/step Wall: 335.534, 0.0775088/step, 0.0150712 hours remaining, 31751 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4300 179.7738 352.6143 286.9889 16.3239 -2045.9293 21.6873 0.0000 0.0000 262.7010 -925.8402 100.8369 ENERGY: 4310 177.8949 362.5581 287.9597 13.8704 -2043.2423 10.6070 0.0000 0.0000 264.7434 -925.6087 101.6209 ENERGY: 4320 180.8696 353.6036 283.3365 15.3315 -2041.0180 15.9368 0.0000 0.0000 266.5119 -925.4281 102.2997 ENERGY: 4330 177.0096 371.8818 286.2408 17.2299 -2051.2822 4.1521 0.0000 0.0000 269.1620 -925.6060 103.3169 ENERGY: 4340 184.3092 360.1655 281.5068 15.7882 -2043.8110 9.3427 0.0000 0.0000 266.9240 -925.7745 102.4579 ENERGY: 4350 178.9895 368.4481 283.1123 15.5350 -2044.1572 1.3273 0.0000 0.0000 270.9926 -925.7523 104.0196 ENERGY: 4360 180.6132 363.6267 282.8964 16.6902 -2033.8847 1.3779 0.0000 0.0000 263.0926 -925.5877 100.9872 ENERGY: 4370 168.0744 366.4339 281.8777 15.8402 -2022.6706 -0.1807 0.0000 0.0000 265.0655 -925.5596 101.7445 ENERGY: 4380 174.2332 366.7947 284.6331 15.7441 -2031.0689 7.4796 0.0000 0.0000 256.7126 -925.4716 98.5382 ENERGY: 4390 181.9283 363.4108 286.7723 16.6887 -2033.8848 3.1447 0.0000 0.0000 256.5439 -925.3961 98.4735 TIMING: 4400 CPU: 343.294, 0.0775937/step Wall: 343.294, 0.0775937/step, 0.0129323 hours remaining, 31751 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4400 174.4729 353.1952 291.4709 14.4225 -2028.3317 6.9113 0.0000 0.0000 262.4242 -925.4347 100.7306 ENERGY: 4410 165.6662 347.8356 291.8944 15.9647 -2035.4284 22.3196 0.0000 0.0000 266.2332 -925.5148 102.1927 ENERGY: 4420 177.5942 354.5392 285.9048 17.1237 -2046.9932 22.0980 0.0000 0.0000 264.3029 -925.4306 101.4518 ENERGY: 4430 182.4668 352.3866 285.3954 16.1891 -2050.1273 30.7078 0.0000 0.0000 257.5730 -925.4087 98.8685 ENERGY: 4440 172.7153 352.1898 285.8200 18.8277 -2054.3998 32.9590 0.0000 0.0000 266.2744 -925.6136 102.2085 ENERGY: 4450 178.6412 355.5874 282.4979 17.3197 -2051.8249 27.9931 0.0000 0.0000 264.1590 -925.6266 101.3965 ENERGY: 4460 185.6060 357.3001 273.7105 16.1431 -2057.9195 30.3069 0.0000 0.0000 269.4135 -925.4393 103.4135 ENERGY: 4470 190.6977 350.5547 277.9202 13.6541 -2044.3447 26.7800 0.0000 0.0000 259.5866 -925.1514 99.6414 ENERGY: 4480 197.9136 352.3270 281.3447 16.4046 -2049.8008 24.5477 0.0000 0.0000 252.0724 -925.1907 96.7572 ENERGY: 4490 188.0751 357.0611 278.5868 16.8825 -2047.8867 17.3058 0.0000 0.0000 264.4723 -925.5031 101.5168 TIMING: 4500 CPU: 351.052, 0.0775799/step Wall: 351.052, 0.0775799/step, 0.010775 hours remaining, 31751 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4500 176.2581 374.3393 283.5003 14.9585 -2041.0022 8.2231 0.0000 0.0000 258.2824 -925.4405 99.1408 ENERGY: 4510 178.9164 355.7078 287.1693 11.8917 -2047.0341 19.1604 0.0000 0.0000 268.7894 -925.3990 103.1739 ENERGY: 4520 186.3666 354.3056 286.4163 13.9870 -2057.4538 18.5157 0.0000 0.0000 272.3642 -925.4986 104.5461 ENERGY: 4530 175.1002 374.3845 287.6698 16.0866 -2064.0076 16.5596 0.0000 0.0000 268.7151 -925.4919 103.1454 ENERGY: 4540 172.9871 367.6959 288.0596 19.0276 -2061.2292 21.6203 0.0000 0.0000 266.4957 -925.3430 102.2935 ENERGY: 4550 187.4783 367.1676 287.7381 13.7081 -2058.2177 10.6321 0.0000 0.0000 266.2267 -925.2666 102.1902 ENERGY: 4560 179.8047 355.3323 290.0886 13.7703 -2034.5860 13.8165 0.0000 0.0000 256.4022 -925.3714 98.4191 ENERGY: 4570 162.7535 367.2862 287.3183 17.6383 -2039.7064 11.6897 0.0000 0.0000 267.3597 -925.6608 102.6251 ENERGY: 4580 179.0145 378.1760 291.3991 19.6520 -2053.9627 -3.4215 0.0000 0.0000 263.4484 -925.6942 101.1238 ENERGY: 4590 179.2664 357.4322 291.0096 17.1302 -2051.0753 10.2431 0.0000 0.0000 270.4496 -925.5443 103.8111 TIMING: 4600 CPU: 358.798, 0.0774572/step Wall: 358.798, 0.0774572/step, 0.00860636 hours remaining, 31751 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4600 175.5346 351.2331 294.3409 11.4107 -2033.3401 6.9223 0.0000 0.0000 268.4920 -925.4067 103.0597 ENERGY: 4610 181.1613 362.4534 293.4148 11.5224 -2052.0114 5.9506 0.0000 0.0000 272.0774 -925.4316 104.4360 ENERGY: 4620 180.7853 365.9108 296.1295 18.9832 -2054.1511 4.0655 0.0000 0.0000 262.8155 -925.4612 100.8809 ENERGY: 4630 174.5752 361.9272 298.3726 16.8691 -2045.1735 7.5011 0.0000 0.0000 260.5046 -925.4237 99.9938 ENERGY: 4640 186.7167 353.6607 299.5223 11.5816 -2048.5145 14.8129 0.0000 0.0000 256.8693 -925.3509 98.5984 ENERGY: 4650 171.4974 364.9469 298.1041 12.0139 -2051.3705 8.9285 0.0000 0.0000 270.2474 -925.6323 103.7336 ENERGY: 4660 172.9818 347.0654 298.8540 17.6129 -2041.8173 4.0781 0.0000 0.0000 275.3074 -925.9178 105.6758 ENERGY: 4670 178.6508 346.2541 299.5639 17.0177 -2048.6939 15.4839 0.0000 0.0000 265.9480 -925.7756 102.0832 ENERGY: 4680 185.2651 355.6674 298.2186 13.4942 -2058.2177 8.2669 0.0000 0.0000 271.8570 -925.4485 104.3514 ENERGY: 4690 178.9284 358.2723 298.3002 17.1486 -2059.6997 18.3199 0.0000 0.0000 263.4384 -925.2920 101.1199 TIMING: 4700 CPU: 366.536, 0.0773817/step Wall: 366.536, 0.0773818/step, 0.00644848 hours remaining, 31751 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4700 178.6242 360.2524 296.5392 13.8283 -2052.8629 13.8008 0.0000 0.0000 264.1825 -925.6356 101.4056 ENERGY: 4710 186.1161 346.0432 294.7207 14.8527 -2058.9137 23.3948 0.0000 0.0000 267.7935 -925.9927 102.7916 ENERGY: 4720 175.4247 356.4638 291.9605 19.1178 -2052.2573 19.3894 0.0000 0.0000 264.1664 -925.7348 101.3994 ENERGY: 4730 173.2139 363.6155 294.8260 18.5340 -2046.5163 10.3547 0.0000 0.0000 260.5651 -925.4070 100.0170 ENERGY: 4740 186.0929 349.2349 294.7743 16.5418 -2050.8228 11.7412 0.0000 0.0000 266.8689 -925.5689 102.4367 ENERGY: 4750 180.1272 351.6165 293.1534 14.7344 -2038.4557 7.8112 0.0000 0.0000 265.2858 -925.7271 101.8290 ENERGY: 4760 180.9346 347.9251 296.8651 16.2056 -2046.5176 13.9342 0.0000 0.0000 265.0615 -925.5915 101.7430 ENERGY: 4770 183.4186 365.6004 296.6419 16.4310 -2051.5561 0.0635 0.0000 0.0000 263.9279 -925.4727 101.3078 ENERGY: 4780 185.3817 342.9619 295.7106 16.0889 -2040.8249 1.3790 0.0000 0.0000 273.6715 -925.6314 105.0479 ENERGY: 4790 171.7243 358.6021 299.0207 16.1187 -2041.6317 1.1743 0.0000 0.0000 269.2590 -925.7326 103.3541 TIMING: 4800 CPU: 374.273, 0.0773728/step Wall: 374.273, 0.0773728/step, 0.00429849 hours remaining, 31751 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4800 179.4875 363.6943 297.5551 17.7321 -2047.7914 5.6456 0.0000 0.0000 257.9944 -925.6825 99.0303 ENERGY: 4810 170.9714 382.0830 292.4714 15.5927 -2053.6610 4.8014 0.0000 0.0000 262.1069 -925.6342 100.6088 ENERGY: 4820 179.7811 373.3676 290.0690 16.5250 -2048.0834 0.8177 0.0000 0.0000 261.9380 -925.5850 100.5440 ENERGY: 4830 187.2572 358.5983 293.9080 15.4813 -2046.6572 0.2265 0.0000 0.0000 265.7010 -925.4849 101.9884 ENERGY: 4840 188.9588 362.3783 291.2156 15.9946 -2050.6923 9.6020 0.0000 0.0000 257.2631 -925.2799 98.7495 ENERGY: 4850 175.8426 366.1503 292.6524 16.0416 -2043.1454 2.1844 0.0000 0.0000 264.7452 -925.5289 101.6215 ENERGY: 4860 173.2905 353.0892 294.9023 16.1738 -2048.2525 11.2252 0.0000 0.0000 273.6521 -925.9193 105.0404 ENERGY: 4870 171.0667 352.4661 291.7985 18.0244 -2050.8676 21.6059 0.0000 0.0000 270.0643 -925.8416 103.6633 ENERGY: 4880 171.4709 356.9327 294.4115 17.6176 -2046.6160 18.9444 0.0000 0.0000 261.7721 -925.4667 100.4803 ENERGY: 4890 192.4444 352.1446 297.3260 13.6293 -2051.1443 10.4237 0.0000 0.0000 259.9033 -925.2730 99.7630 TIMING: 4900 CPU: 382.021, 0.077479/step Wall: 382.021, 0.077479/step, 0.0021522 hours remaining, 31751 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4900 178.6734 372.5557 296.6799 17.0850 -2062.1939 2.9604 0.0000 0.0000 268.6811 -925.5585 103.1323 ENERGY: 4910 173.8259 356.2651 297.2057 12.7399 -2047.0669 11.8903 0.0000 0.0000 269.3375 -925.8026 103.3843 ENERGY: 4920 167.9235 358.6842 292.2099 14.5753 -2044.1323 19.9743 0.0000 0.0000 265.0363 -925.7288 101.7333 ENERGY: 4930 175.1269 362.9795 295.0771 19.4692 -2059.4296 8.7027 0.0000 0.0000 272.4533 -925.6209 104.5803 ENERGY: 4940 173.4206 356.5592 297.6056 17.8143 -2057.8390 20.8853 0.0000 0.0000 266.0047 -925.5492 102.1050 ENERGY: 4950 172.4323 352.5920 297.2663 13.6248 -2046.1963 12.7608 0.0000 0.0000 271.7702 -925.7499 104.3181 ENERGY: 4960 175.6717 356.0847 295.3058 14.6166 -2059.4049 20.1703 0.0000 0.0000 271.7096 -925.8462 104.2948 ENERGY: 4970 175.0129 355.2510 293.5676 18.4252 -2060.8807 16.4602 0.0000 0.0000 276.3860 -925.7779 106.0898 ENERGY: 4980 181.6633 351.0823 295.7793 17.3820 -2046.0993 8.3071 0.0000 0.0000 266.4592 -925.4261 102.2794 ENERGY: 4990 180.9382 363.2666 290.5349 15.3887 -2044.9997 0.5208 0.0000 0.0000 268.9436 -925.4069 103.2331 REASSIGNING VELOCITIES AT STEP 5000 TO 150 KELVIN. TIMING: 5000 CPU: 389.791, 0.0776996/step Wall: 389.791, 0.0776996/step, 0 hours remaining, 31751 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 5000 168.2483 359.7287 289.6702 15.9845 -2047.2008 8.2385 0.0000 0.0000 393.8373 -811.4933 151.1731 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: 389.846649 CPUTime: 389.846680 Memory: 31751 kB