Started VMI on node cn466(7) Info: Removing unused proxy 3 on Pe(7). Info: Removing unused proxy 6 on Pe(7). i/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 cn459(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 8 cn459 jphillip Info: Running on 8 processors. Info: 48407 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 992897786 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 48623 kB of memory in use. Info: Entering startup phase 1 with 48623 kB of memory in use. Info: Entering startup phase 2 with 49383 kB of memory in use. Info: Entering startup phase 3 with 49383 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 49383 kB of memory in use. Info: Entering startup phase 5 with 49383 kB of memory in use. Info: Entering startup phase 6 with 49383 kB of memory in use. Info: Entering startup phase 7 with 49383 kB of memory in use. Warning: NONZERO IMPRECISION IN COULOMB TABLE: 3.30872e-24 0 Info: Entering startup phase 8 with 49383 kB of memory in use. Info: Finished startup with 49687 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 65.3135 -1229.6337 25.0704 ENERGY: 10 98.2550 244.3546 269.9084 9.8810 -1883.9235 -8.9164 0.0000 0.0000 41.2477 -1229.1933 15.8328 ENERGY: 20 100.6666 250.4559 269.4462 8.0570 -1884.7543 -9.3420 0.0000 0.0000 36.6853 -1228.7854 14.0815 ENERGY: 30 102.7358 243.0676 267.5046 8.4848 -1880.1636 -7.9842 0.0000 0.0000 37.4849 -1228.8701 14.3885 ENERGY: 40 97.6967 246.2320 268.1245 8.9569 -1877.6603 -15.7519 0.0000 0.0000 43.2370 -1229.1652 16.5964 ENERGY: 50 100.6563 242.2326 269.1297 8.4945 -1878.0770 -13.7200 0.0000 0.0000 42.1669 -1229.1170 16.1856 ENERGY: 60 104.8798 248.4339 269.5157 9.2085 -1881.6848 -19.3735 0.0000 0.0000 40.1649 -1228.8554 15.4172 ENERGY: 70 106.4291 240.3326 267.6481 9.2605 -1876.9178 -18.0004 0.0000 0.0000 42.3768 -1228.8710 16.2662 ENERGY: 80 98.3491 242.9112 266.7303 10.1739 -1877.8953 -15.4577 0.0000 0.0000 46.0792 -1229.1092 17.6874 ENERGY: 90 102.9109 243.5839 267.0123 9.5808 -1882.4771 -14.5259 0.0000 0.0000 44.8055 -1229.1096 17.1985 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 18=1.2 dCurOverload=1.19976 max=1.20357 avg=1.00318 Info: Refinement at overLoad=1.02 Info: min = 0.930373 processor 3 Info: max = 1.02313 processor 6 Info: total = 8.02544 average = 1.00318 Alg7 finish time: 0.000705. Info: Initial time: 8 CPUs 0.019166 s/step 0.221829 days/ns 49687 kB memory TIMING: 100 CPU: 7.96394, 0.0192344/step Wall: 7.96394, 0.0192343/step, 0.0261801 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 100 102.7375 246.8065 267.7830 8.7033 -1876.2120 -19.1764 0.0000 0.0000 40.5005 -1228.8577 15.5460 ENERGY: 110 104.0873 244.6486 266.5198 8.9130 -1873.0227 -20.3591 0.0000 0.0000 40.4643 -1228.7487 15.5321 ENERGY: 120 104.2168 241.7255 265.0366 9.0848 -1875.0747 -17.1444 0.0000 0.0000 43.2634 -1228.8921 16.6065 ENERGY: 130 107.2264 246.7420 264.4007 9.4227 -1881.3023 -19.9574 0.0000 0.0000 44.4587 -1229.0092 17.0653 ENERGY: 140 98.1953 244.5097 264.8505 9.0916 -1875.1993 -15.6600 0.0000 0.0000 45.2635 -1228.9488 17.3742 ENERGY: 150 103.2080 246.0549 265.3509 8.0099 -1882.2214 -16.3095 0.0000 0.0000 47.0435 -1228.8638 18.0575 ENERGY: 160 103.3325 243.3689 264.3076 8.7157 -1884.4609 -11.2999 0.0000 0.0000 47.1762 -1228.8599 18.1084 ENERGY: 170 100.3584 248.8874 263.2846 9.5716 -1885.5860 -11.8202 0.0000 0.0000 46.4451 -1228.8591 17.8278 ENERGY: 180 102.7881 246.2531 264.6000 9.8667 -1892.2742 -6.4617 0.0000 0.0000 46.4196 -1228.8085 17.8180 ENERGY: 190 107.0781 247.1259 265.5245 9.2446 -1901.4113 -5.1121 0.0000 0.0000 48.7602 -1228.7900 18.7165 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 7=1.09 dCurOverload=1.08369 max=1.1494 avg=1.06063 Info: Refinement at overLoad=1.02 Info: min = 1.01823 processor 0 Info: max = 1.08419 processor 7 Info: total = 8.48507 average = 1.06063 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=1.09 Info: min = 1.01823 processor 0 Info: max = 1.08419 processor 7 Info: total = 8.48507 average = 1.06063 Info: Testing curOverload 3=1.05 [min,max]=0, 7 Info: Refinement at overLoad=1.05 Info: min = 1.01823 processor 0 Info: max = 1.08419 processor 7 Info: total = 8.48507 average = 1.06063 Info: Testing curOverload 1=1.03 [min,max]=0, 3 Info: Refinement at overLoad=1.03 Info: min = 1.01823 processor 0 Info: max = 1.08419 processor 7 Info: total = 8.48507 average = 1.06063 TIMING: 200 CPU: 9.19675, 0.0123281/step Wall: 9.19675, 0.0123281/step, 0.0164375 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 200 102.8445 241.4023 265.7562 8.9273 -1896.1466 -2.0641 0.0000 0.0000 50.4184 -1228.8620 19.3529 ENERGY: 210 100.6870 245.7029 263.2794 8.4239 -1893.6540 -6.5385 0.0000 0.0000 53.1499 -1228.9495 20.4014 ENERGY: 220 103.8260 249.5906 261.0586 8.9943 -1894.8901 -9.7506 0.0000 0.0000 52.2637 -1228.9076 20.0612 ENERGY: 230 103.7971 245.9561 262.1075 8.9782 -1890.0894 -10.5364 0.0000 0.0000 50.9704 -1228.8166 19.5648 ENERGY: 240 107.4033 245.1181 262.1957 7.5493 -1884.4461 -17.4867 0.0000 0.0000 50.8319 -1228.8345 19.5116 ENERGY: 250 102.8678 253.0410 261.8433 7.6205 -1888.8377 -18.9233 0.0000 0.0000 53.4561 -1228.9322 20.5190 ENERGY: 260 103.6220 255.7520 261.1582 8.7970 -1891.3442 -20.3813 0.0000 0.0000 53.4649 -1228.9314 20.5223 ENERGY: 270 105.1105 252.7997 259.6206 9.2299 -1890.1780 -18.5856 0.0000 0.0000 53.1495 -1228.8534 20.4013 ENERGY: 280 106.3927 251.0173 258.6375 8.2855 -1894.3610 -13.2325 0.0000 0.0000 54.3751 -1228.8854 20.8717 ENERGY: 290 101.9373 249.9451 259.9942 8.0813 -1893.7280 -11.8784 0.0000 0.0000 56.6064 -1229.0420 21.7282 Info: Benchmark time: 8 CPUs 0.0122365 s/step 0.141626 days/ns 49687 kB memory TIMING: 300 CPU: 10.4205, 0.0122377/step Wall: 10.4205, 0.0122377/step, 0.015977 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 300 103.3058 251.0780 259.8591 8.1554 -1891.9768 -16.4497 0.0000 0.0000 56.9425 -1229.0857 21.8572 ENERGY: 310 104.2164 248.7122 260.1131 8.8224 -1891.4220 -14.1340 0.0000 0.0000 54.7536 -1228.9382 21.0170 ENERGY: 320 102.1768 251.5768 259.9714 9.4405 -1891.6361 -14.5054 0.0000 0.0000 54.1445 -1228.8314 20.7832 ENERGY: 330 105.1464 246.3782 261.1113 9.3111 -1890.9197 -15.6101 0.0000 0.0000 55.6668 -1228.9160 21.3675 ENERGY: 340 100.8189 247.7141 262.0015 9.0371 -1890.4888 -16.3013 0.0000 0.0000 58.1769 -1229.0417 22.3310 ENERGY: 350 102.6566 248.1301 260.7762 8.6958 -1892.2785 -16.2546 0.0000 0.0000 59.2437 -1229.0308 22.7405 ENERGY: 360 102.2555 246.0255 259.8609 9.3006 -1893.9802 -11.2770 0.0000 0.0000 58.8649 -1228.9497 22.5951 ENERGY: 370 102.7754 247.2234 260.3046 9.7468 -1895.3771 -12.4364 0.0000 0.0000 58.8214 -1228.9419 22.5784 ENERGY: 380 98.8989 254.8878 260.0742 9.1520 -1897.8407 -12.7857 0.0000 0.0000 58.6352 -1228.9782 22.5069 ENERGY: 390 103.6057 251.1928 259.9354 8.9779 -1898.9434 -11.9817 0.0000 0.0000 58.2648 -1228.9484 22.3648 TIMING: 400 CPU: 11.6377, 0.012172/step Wall: 11.6377, 0.012172/step, 0.0155531 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 400 100.6260 247.0426 260.6816 9.0594 -1892.1214 -11.3064 0.0000 0.0000 57.1344 -1228.8838 21.9309 ENERGY: 410 105.7952 243.8533 260.4103 9.5000 -1895.6367 -9.7571 0.0000 0.0000 56.9461 -1228.8889 21.8586 ENERGY: 420 99.7242 250.4795 262.5007 9.2264 -1894.4910 -13.8832 0.0000 0.0000 57.4981 -1228.9453 22.0705 ENERGY: 430 95.4907 249.8752 264.2382 9.1571 -1891.9685 -14.2555 0.0000 0.0000 58.4983 -1228.9645 22.4544 ENERGY: 440 98.7773 249.6383 264.8144 9.9471 -1895.1069 -15.3398 0.0000 0.0000 58.3256 -1228.9441 22.3881 ENERGY: 450 101.6574 247.5463 262.8936 9.7421 -1893.2344 -14.1379 0.0000 0.0000 56.6038 -1228.9291 21.7272 ENERGY: 460 98.3900 251.5861 262.3061 8.5317 -1891.0293 -15.2146 0.0000 0.0000 56.5157 -1228.9142 21.6934 ENERGY: 470 102.4694 248.6608 265.2277 9.4264 -1896.5656 -14.2181 0.0000 0.0000 56.1267 -1228.8726 21.5441 ENERGY: 480 104.9885 253.0134 266.1092 9.2036 -1900.3037 -17.1700 0.0000 0.0000 55.3012 -1228.8578 21.2272 ENERGY: 490 103.4445 245.8841 264.9455 8.4156 -1896.4463 -11.8671 0.0000 0.0000 56.6993 -1228.9244 21.7638 Info: Benchmark time: 8 CPUs 0.0122301 s/step 0.141552 days/ns 49687 kB memory TIMING: 500 CPU: 12.8608, 0.0122312/step Wall: 12.8608, 0.0122312/step, 0.015289 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 500 99.4198 252.3533 264.0110 8.7771 -1897.4916 -12.9421 0.0000 0.0000 56.8999 -1228.9727 21.8408 ENERGY: 510 99.9599 257.9286 264.6799 9.1731 -1904.2131 -13.9737 0.0000 0.0000 57.5061 -1228.9392 22.0735 ENERGY: 520 102.2618 253.9944 264.7313 9.5303 -1902.1784 -13.2393 0.0000 0.0000 56.0536 -1228.8464 21.5160 ENERGY: 530 102.5552 255.7039 263.4655 8.7131 -1899.9115 -13.6851 0.0000 0.0000 54.3554 -1228.8036 20.8641 ENERGY: 540 105.1089 257.6030 264.6621 8.2398 -1904.9522 -15.2573 0.0000 0.0000 55.7227 -1228.8730 21.3890 ENERGY: 550 105.8470 256.3321 267.0240 8.4909 -1905.8280 -18.3273 0.0000 0.0000 57.5104 -1228.9508 22.0752 ENERGY: 560 102.8974 252.7345 267.9091 8.6293 -1899.9494 -18.5668 0.0000 0.0000 57.4066 -1228.9392 22.0353 ENERGY: 570 104.7135 252.1637 268.4560 9.3347 -1903.3587 -17.4928 0.0000 0.0000 57.2849 -1228.8986 21.9886 ENERGY: 580 103.4889 251.1294 270.8702 8.5280 -1907.3731 -13.5797 0.0000 0.0000 58.0149 -1228.9215 22.2688 ENERGY: 590 98.7561 250.3902 272.6256 8.0792 -1905.1338 -14.4573 0.0000 0.0000 60.7315 -1229.0086 23.3116 TIMING: 600 CPU: 14.0693, 0.0120847/step Wall: 14.0693, 0.0120847/step, 0.0147702 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 600 103.9548 245.2589 273.3719 8.4052 -1910.5833 -9.5468 0.0000 0.0000 60.1314 -1229.0079 23.0812 ENERGY: 610 106.5059 252.0281 272.5600 8.3534 -1919.6088 -9.2267 0.0000 0.0000 60.4564 -1228.9317 23.2060 ENERGY: 620 105.2570 250.9457 273.0397 8.2351 -1917.4686 -8.2053 0.0000 0.0000 59.3102 -1228.8862 22.7660 ENERGY: 630 99.5714 251.5756 272.5282 8.9502 -1913.2384 -8.9804 0.0000 0.0000 60.6302 -1228.9631 23.2727 ENERGY: 640 102.7840 253.1798 271.4474 9.0512 -1913.8267 -13.0330 0.0000 0.0000 61.3494 -1229.0480 23.5488 ENERGY: 650 102.5720 250.6396 272.5011 8.7749 -1913.8004 -10.9663 0.0000 0.0000 61.2687 -1229.0105 23.5178 ENERGY: 660 105.7299 249.3209 271.7068 8.4310 -1912.1358 -12.9437 0.0000 0.0000 60.9704 -1228.9204 23.4033 ENERGY: 670 106.1238 249.4380 271.9547 8.0943 -1914.5882 -11.1787 0.0000 0.0000 61.2505 -1228.9057 23.5108 ENERGY: 680 104.1106 251.9430 270.7416 7.6664 -1915.6871 -10.2605 0.0000 0.0000 62.5237 -1228.9623 23.9995 ENERGY: 690 101.0384 249.7487 270.3468 8.6821 -1911.1938 -11.5906 0.0000 0.0000 63.9740 -1228.9944 24.5562 TIMING: 700 CPU: 15.2771, 0.0120777/step Wall: 15.2771, 0.0120777/step, 0.0144262 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 700 103.3017 251.3217 271.3995 8.8661 -1916.1608 -12.0978 0.0000 0.0000 64.3933 -1228.9763 24.7171 ENERGY: 710 104.6160 251.2131 272.4540 8.9103 -1915.0660 -14.2325 0.0000 0.0000 63.1668 -1228.9383 24.2464 ENERGY: 720 100.7354 252.2688 272.7025 8.9200 -1914.6865 -12.3697 0.0000 0.0000 63.4977 -1228.9319 24.3734 ENERGY: 730 101.9538 252.2890 270.0687 9.2069 -1914.3243 -15.0060 0.0000 0.0000 66.8484 -1228.9635 25.6595 ENERGY: 740 105.8371 253.9256 270.2067 8.7865 -1916.7254 -15.4355 0.0000 0.0000 64.4455 -1228.9594 24.7372 ENERGY: 750 106.0215 243.9368 273.0641 8.8700 -1917.9019 -8.3500 0.0000 0.0000 65.4105 -1228.9490 25.1076 ENERGY: 760 100.5978 253.8580 274.1200 9.3667 -1922.6652 -8.3918 0.0000 0.0000 64.2211 -1228.8933 24.6511 ENERGY: 770 107.3620 249.7632 273.8110 9.0592 -1928.6676 -4.5323 0.0000 0.0000 64.3291 -1228.8755 24.6925 ENERGY: 780 102.5266 246.4571 274.3823 8.3830 -1920.2878 -6.3964 0.0000 0.0000 66.0168 -1228.9185 25.3403 ENERGY: 790 104.0555 245.3637 275.5964 9.0603 -1921.2830 -7.6333 0.0000 0.0000 65.8967 -1228.9436 25.2942 TIMING: 800 CPU: 16.4914, 0.012143/step Wall: 16.4914, 0.012143/step, 0.0141669 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 800 103.2592 252.1081 275.5996 9.1556 -1930.4672 -5.4569 0.0000 0.0000 66.8838 -1228.9177 25.6731 ENERGY: 810 105.3885 251.0001 274.8077 9.4158 -1928.4241 -6.8494 0.0000 0.0000 65.8061 -1228.8552 25.2595 ENERGY: 820 103.6254 247.6407 275.0775 8.8674 -1925.4787 -5.4214 0.0000 0.0000 66.8364 -1228.8528 25.6549 ENERGY: 830 106.2067 248.1822 276.6219 8.9251 -1931.8752 -3.0711 0.0000 0.0000 66.1365 -1228.8739 25.3863 ENERGY: 840 105.6052 250.7914 277.6974 9.7057 -1935.7675 -3.7617 0.0000 0.0000 66.8297 -1228.8999 25.6524 ENERGY: 850 103.7906 247.7225 278.1560 10.2168 -1931.5445 -4.8426 0.0000 0.0000 67.5750 -1228.9261 25.9385 ENERGY: 860 104.9455 249.7005 278.1618 8.9751 -1936.5978 -4.3136 0.0000 0.0000 70.1828 -1228.9456 26.9394 ENERGY: 870 111.1093 254.3659 278.8603 8.6636 -1943.8800 -6.2488 0.0000 0.0000 68.2229 -1228.9068 26.1871 ENERGY: 880 108.3963 253.8406 279.2950 9.5489 -1940.8421 -7.3754 0.0000 0.0000 68.2382 -1228.8984 26.1930 ENERGY: 890 105.8962 256.0635 279.1422 9.5679 -1941.7590 -5.9652 0.0000 0.0000 68.1245 -1228.9298 26.1494 TIMING: 900 CPU: 17.696, 0.0120463/step Wall: 17.696, 0.0120463/step, 0.0137194 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 900 112.1246 253.6925 277.2811 9.2017 -1947.3508 -2.2110 0.0000 0.0000 68.3077 -1228.9542 26.2197 ENERGY: 910 108.8664 253.6921 275.8280 9.9139 -1945.2316 0.7793 0.0000 0.0000 67.2333 -1228.9186 25.8073 ENERGY: 920 107.0929 257.1012 275.6693 9.9227 -1945.2649 -1.5609 0.0000 0.0000 68.1392 -1228.9005 26.1550 ENERGY: 930 109.8221 256.2710 276.5160 8.7526 -1952.0848 0.1118 0.0000 0.0000 71.6419 -1228.9695 27.4995 ENERGY: 940 110.2679 250.9336 274.5943 8.7726 -1947.3089 0.9819 0.0000 0.0000 72.7371 -1229.0216 27.9199 ENERGY: 950 107.0919 247.2604 275.0436 9.0927 -1939.0786 -1.6228 0.0000 0.0000 73.2235 -1228.9893 28.1066 ENERGY: 960 105.8029 251.4897 274.1026 9.1681 -1941.3293 -0.2724 0.0000 0.0000 72.1197 -1228.9188 27.6829 ENERGY: 970 101.7076 256.2868 271.9313 9.1542 -1942.5579 1.3835 0.0000 0.0000 73.1574 -1228.9370 28.0812 ENERGY: 980 100.9306 249.8432 273.2260 10.1216 -1938.7988 1.1871 0.0000 0.0000 74.4854 -1229.0048 28.5910 ENERGY: 990 104.8441 248.8335 274.3180 9.5992 -1940.3040 1.0292 0.0000 0.0000 72.6860 -1228.9940 27.9003 REASSIGNING VELOCITIES AT STEP 1000 TO 50 KELVIN. TIMING: 1000 CPU: 18.8934, 0.011974/step Wall: 18.8934, 0.011974/step, 0.0133045 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1000 107.4321 252.0108 273.3156 9.2579 -1945.6004 3.1111 0.0000 0.0000 127.9129 -1172.5599 49.0989 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 1000 ENERGY: 1010 117.0686 260.7831 277.5595 12.4898 -1935.8936 5.8709 0.0000 0.0000 90.1737 -1171.9480 34.6129 ENERGY: 1020 120.7994 270.2185 276.6406 10.6220 -1936.2784 2.4414 0.0000 0.0000 84.1688 -1171.3877 32.3079 ENERGY: 1030 118.5374 277.3440 278.0129 11.1360 -1942.8532 3.5323 0.0000 0.0000 82.8409 -1171.4497 31.7982 ENERGY: 1040 118.2855 271.0206 275.1338 11.4634 -1938.1961 -0.5693 0.0000 0.0000 90.9769 -1171.8851 34.9212 ENERGY: 1050 119.2961 267.3247 274.0944 12.1116 -1935.1893 -5.4254 0.0000 0.0000 95.8346 -1171.9533 36.7858 ENERGY: 1060 120.0664 272.6448 273.7486 10.2913 -1941.6660 2.5136 0.0000 0.0000 90.7864 -1171.6149 34.8481 ENERGY: 1070 121.8738 272.3231 273.0341 10.1161 -1942.0466 0.4387 0.0000 0.0000 92.6994 -1171.5615 35.5824 ENERGY: 1080 118.1457 269.9372 273.9421 13.8326 -1940.2894 -3.4630 0.0000 0.0000 96.0785 -1171.8164 36.8794 ENERGY: 1090 119.4923 269.5183 274.0170 11.2678 -1941.4687 -1.4723 0.0000 0.0000 96.7689 -1171.8766 37.1444 TIMING: 1100 CPU: 20.0853, 0.0119186/step Wall: 20.0853, 0.0119186/step, 0.0129118 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1100 118.6280 276.7905 275.4981 11.0647 -1939.0952 -6.2820 0.0000 0.0000 91.8041 -1171.5918 35.2387 ENERGY: 1110 119.2785 268.1614 277.7899 11.6509 -1933.4173 -9.2196 0.0000 0.0000 94.3433 -1171.4129 36.2134 ENERGY: 1120 118.8365 267.9308 279.8316 13.6235 -1938.0181 -11.4736 0.0000 0.0000 97.7573 -1171.5119 37.5238 ENERGY: 1130 120.2136 272.8999 278.1579 12.0134 -1946.5787 -6.1801 0.0000 0.0000 97.8075 -1171.6665 37.5431 ENERGY: 1140 119.9881 268.8470 276.9226 11.2155 -1942.9111 -4.5646 0.0000 0.0000 98.8204 -1171.6820 37.9319 ENERGY: 1150 119.9523 266.2481 278.1400 13.1259 -1944.9228 -1.4911 0.0000 0.0000 97.3894 -1171.5581 37.3826 ENERGY: 1160 116.9632 266.0576 278.6255 11.6413 -1946.1418 2.8367 0.0000 0.0000 98.5375 -1171.4801 37.8233 ENERGY: 1170 118.8659 263.6977 277.0347 9.5335 -1944.1877 3.3189 0.0000 0.0000 100.2599 -1171.4771 38.4844 ENERGY: 1180 117.3050 271.4956 277.4977 11.7565 -1944.3298 -3.3709 0.0000 0.0000 98.1905 -1171.4554 37.6901 ENERGY: 1190 116.7905 270.0890 275.9924 11.3528 -1950.5863 2.0607 0.0000 0.0000 102.8253 -1171.4755 39.4691 TIMING: 1200 CPU: 21.2724, 0.0118711/step Wall: 21.2724, 0.0118711/step, 0.0125306 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1200 116.4660 279.0854 273.1382 9.4774 -1955.6509 3.9711 0.0000 0.0000 102.0407 -1171.4722 39.1680 ENERGY: 1210 117.3814 272.4881 274.6047 10.9705 -1948.1537 -0.6278 0.0000 0.0000 101.8060 -1171.5308 39.0779 ENERGY: 1220 119.6638 268.9796 274.7506 11.3062 -1947.4946 -4.4209 0.0000 0.0000 105.6484 -1171.5669 40.5528 ENERGY: 1230 118.1365 275.4125 274.6935 10.8312 -1952.3264 -0.9907 0.0000 0.0000 102.7703 -1171.4731 39.4480 ENERGY: 1240 119.0138 276.4655 274.9525 10.5450 -1949.1210 -4.1451 0.0000 0.0000 100.8420 -1171.4473 38.7079 ENERGY: 1250 123.3006 271.8117 275.9064 11.0232 -1948.9319 -7.4584 0.0000 0.0000 102.7749 -1171.5735 39.4498 ENERGY: 1260 123.4897 276.1703 273.8703 10.4985 -1950.9402 -7.8248 0.0000 0.0000 103.1001 -1171.6361 39.5746 ENERGY: 1270 119.9730 278.3206 272.7420 10.7496 -1952.6841 -4.8701 0.0000 0.0000 104.2266 -1171.5423 40.0070 ENERGY: 1280 124.9063 271.2327 271.6857 11.7296 -1953.8125 -2.8133 0.0000 0.0000 105.5332 -1171.5382 40.5086 ENERGY: 1290 121.1738 280.9576 272.9390 12.3001 -1956.9704 -7.6003 0.0000 0.0000 105.4960 -1171.7042 40.4943 TIMING: 1300 CPU: 22.471, 0.0119857/step Wall: 22.471, 0.0119856/step, 0.0123186 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1300 115.5591 280.9808 271.7195 11.3773 -1952.0069 -4.2492 0.0000 0.0000 104.8313 -1171.7881 40.2391 ENERGY: 1310 118.6983 277.4473 267.3998 11.1117 -1945.1286 -4.3315 0.0000 0.0000 103.2199 -1171.5831 39.6206 ENERGY: 1320 124.6217 276.2395 269.8068 10.7605 -1954.3286 0.2847 0.0000 0.0000 101.2505 -1171.3649 38.8647 ENERGY: 1330 111.8842 279.8070 275.0578 9.7380 -1953.3050 0.6439 0.0000 0.0000 104.6561 -1171.5180 40.1719 ENERGY: 1340 116.2535 269.5243 274.9037 11.0701 -1956.4721 3.3850 0.0000 0.0000 109.5404 -1171.7951 42.0467 ENERGY: 1350 118.6306 266.9478 275.1941 11.1403 -1956.8253 3.3812 0.0000 0.0000 109.7562 -1171.7750 42.1296 ENERGY: 1360 116.7209 268.2544 278.4363 11.4337 -1956.9794 6.0601 0.0000 0.0000 104.5216 -1171.5524 40.1203 ENERGY: 1370 112.8079 276.7577 279.9909 11.9551 -1953.4072 -3.9280 0.0000 0.0000 104.2887 -1171.5351 40.0308 ENERGY: 1380 119.0227 277.2617 276.1749 10.5316 -1954.7773 -8.0898 0.0000 0.0000 108.1957 -1171.6806 41.5305 ENERGY: 1390 117.7318 275.2545 271.5015 10.0216 -1951.7770 -4.6432 0.0000 0.0000 110.2274 -1171.6833 42.3104 TIMING: 1400 CPU: 23.7137, 0.0124276/step Wall: 23.7137, 0.0124276/step, 0.0124276 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1400 117.1339 272.9703 271.8247 9.9079 -1947.4981 -5.2018 0.0000 0.0000 109.2981 -1171.5651 41.9537 ENERGY: 1410 119.1744 282.6535 273.8487 9.8537 -1957.7651 -10.3554 0.0000 0.0000 111.0137 -1171.5764 42.6122 ENERGY: 1420 123.4559 284.4644 275.0051 9.2989 -1966.4803 -8.8837 0.0000 0.0000 111.4583 -1171.6814 42.7829 ENERGY: 1430 120.2976 285.3569 273.8329 9.3548 -1965.3746 -6.3772 0.0000 0.0000 111.2273 -1171.6822 42.6942 ENERGY: 1440 119.6000 290.1084 271.4449 10.6740 -1967.9005 -0.7917 0.0000 0.0000 105.3202 -1171.5448 40.4268 ENERGY: 1450 126.5591 288.8457 269.7950 10.5766 -1966.4537 -6.3897 0.0000 0.0000 105.5403 -1171.5268 40.5113 ENERGY: 1460 119.0420 284.1616 270.6167 10.4021 -1963.9494 -0.5446 0.0000 0.0000 108.6830 -1171.5886 41.7176 ENERGY: 1470 119.5224 280.3317 272.0728 9.8527 -1965.1794 2.4015 0.0000 0.0000 109.4374 -1171.5609 42.0072 ENERGY: 1480 124.9428 280.5831 274.8537 11.3842 -1971.6827 1.7318 0.0000 0.0000 106.6856 -1171.5017 40.9509 ENERGY: 1490 116.8998 277.0834 275.8027 10.7798 -1963.2681 2.5631 0.0000 0.0000 108.5618 -1171.5774 41.6711 TIMING: 1500 CPU: 24.989, 0.0127525/step Wall: 24.989, 0.0127525/step, 0.0123983 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1500 112.7222 272.4643 274.8974 9.5284 -1954.4934 2.7594 0.0000 0.0000 110.4390 -1171.6827 42.3916 ENERGY: 1510 119.1686 270.9085 274.2420 11.0361 -1955.7987 0.0162 0.0000 0.0000 108.8067 -1171.6205 41.7651 ENERGY: 1520 119.3766 272.6547 276.2903 11.1419 -1959.5136 1.5801 0.0000 0.0000 106.9773 -1171.4928 41.0629 ENERGY: 1530 115.8803 274.1266 273.6515 10.3789 -1953.3409 2.3902 0.0000 0.0000 105.4582 -1171.4553 40.4798 ENERGY: 1540 115.6929 280.9368 271.1646 10.6772 -1954.1435 -0.5618 0.0000 0.0000 104.7060 -1171.5278 40.1910 ENERGY: 1550 116.8730 277.8258 274.2060 12.2196 -1958.5437 -1.0419 0.0000 0.0000 106.8171 -1171.6441 41.0014 ENERGY: 1560 112.4345 279.8057 279.2381 11.1598 -1959.4888 -0.5748 0.0000 0.0000 105.7816 -1171.6439 40.6039 ENERGY: 1570 114.9842 275.4118 280.1705 8.9894 -1963.7483 4.1028 0.0000 0.0000 108.4844 -1171.6053 41.6414 ENERGY: 1580 118.4125 276.2931 279.4847 10.1223 -1969.0645 3.4899 0.0000 0.0000 109.6640 -1171.5979 42.0942 ENERGY: 1590 117.5877 270.9417 278.0298 12.7185 -1966.5965 5.9143 0.0000 0.0000 109.7781 -1171.6266 42.1379 TIMING: 1600 CPU: 26.2925, 0.0130349/step Wall: 26.2925, 0.0130349/step, 0.0123107 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1600 112.8628 275.8047 278.0780 10.4124 -1967.2261 8.2311 0.0000 0.0000 110.2385 -1171.5987 42.3147 ENERGY: 1610 117.6022 280.1581 276.1524 10.0278 -1973.6660 6.9551 0.0000 0.0000 111.2355 -1171.5350 42.6974 ENERGY: 1620 118.0050 274.8866 275.4794 11.6176 -1966.8351 2.5939 0.0000 0.0000 112.7284 -1171.5242 43.2704 ENERGY: 1630 115.5962 274.4467 276.3310 13.1157 -1962.8770 -2.4605 0.0000 0.0000 114.2186 -1171.6293 43.8424 ENERGY: 1640 118.2111 277.1702 279.2677 10.7371 -1970.4074 -3.2483 0.0000 0.0000 116.5238 -1171.7457 44.7273 ENERGY: 1650 121.6636 277.1944 277.7022 9.5784 -1974.0670 -0.3930 0.0000 0.0000 116.6145 -1171.7070 44.7621 ENERGY: 1660 120.6984 278.5828 279.4989 11.8447 -1973.9019 -4.7816 0.0000 0.0000 116.4934 -1171.5655 44.7156 ENERGY: 1670 122.7433 283.6805 277.2942 11.8632 -1976.3556 -2.4447 0.0000 0.0000 111.7171 -1171.5020 42.8822 ENERGY: 1680 122.7233 289.9879 275.1180 11.2901 -1983.4971 -0.8279 0.0000 0.0000 113.6061 -1171.5997 43.6073 ENERGY: 1690 122.1102 291.6961 274.4599 12.6082 -1988.0876 -0.7157 0.0000 0.0000 116.2468 -1171.6822 44.6209 TIMING: 1700 CPU: 27.6096, 0.0131712/step Wall: 27.6096, 0.0131712/step, 0.0120736 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1700 126.3299 294.4408 275.5698 11.6918 -1990.3532 -2.1725 0.0000 0.0000 112.8522 -1171.6412 43.3179 ENERGY: 1710 124.5440 298.3648 276.3703 11.3549 -1995.6638 2.0163 0.0000 0.0000 111.4146 -1171.5988 42.7661 ENERGY: 1720 127.9392 285.0350 277.8261 11.6527 -1991.6000 2.3384 0.0000 0.0000 115.1649 -1171.6436 44.2056 ENERGY: 1730 127.8817 284.8250 279.4924 12.2619 -1994.6031 5.8822 0.0000 0.0000 112.6461 -1171.6138 43.2388 ENERGY: 1740 122.1924 294.5716 280.7708 11.3836 -2000.2299 4.8522 0.0000 0.0000 114.9093 -1171.5499 44.1075 ENERGY: 1750 121.3379 288.1193 280.1638 10.0455 -1992.3491 6.8301 0.0000 0.0000 114.3530 -1171.4993 43.8940 ENERGY: 1760 127.7320 270.8998 278.2085 11.6095 -1982.2116 4.6186 0.0000 0.0000 117.5514 -1171.5917 45.1217 ENERGY: 1770 120.9843 284.9444 277.4197 12.6883 -1990.3256 5.6721 0.0000 0.0000 116.9572 -1171.6596 44.8936 ENERGY: 1780 125.0369 288.4354 275.9206 10.6349 -1996.8854 6.1902 0.0000 0.0000 119.0458 -1171.6217 45.6953 ENERGY: 1790 124.9350 294.9671 277.5622 10.4655 -1999.0916 2.9476 0.0000 0.0000 116.6700 -1171.5442 44.7834 TIMING: 1800 CPU: 28.9111, 0.0130156/step Wall: 28.9111, 0.0130156/step, 0.0115694 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1800 132.4770 284.4646 280.7074 10.3904 -2003.5754 7.3418 0.0000 0.0000 116.6536 -1171.5406 44.7771 ENERGY: 1810 125.1161 295.2297 284.9352 11.3870 -2011.3438 5.3521 0.0000 0.0000 117.7861 -1171.5375 45.2118 ENERGY: 1820 124.6890 291.2043 285.3049 10.6652 -2001.4686 0.8042 0.0000 0.0000 117.3378 -1171.4632 45.0397 ENERGY: 1830 123.3383 294.6247 284.6601 11.0655 -2001.1433 0.7097 0.0000 0.0000 115.3159 -1171.4291 44.2636 ENERGY: 1840 130.0045 285.3398 285.4698 10.7633 -2004.6185 1.4217 0.0000 0.0000 120.0434 -1171.5761 46.0782 ENERGY: 1850 117.5051 290.3734 285.3160 10.6958 -2000.1674 -0.6341 0.0000 0.0000 125.1725 -1171.7388 48.0470 ENERGY: 1860 118.9608 284.0573 285.0848 11.6009 -1992.2177 -1.5608 0.0000 0.0000 122.3897 -1171.6850 46.9789 ENERGY: 1870 124.9502 288.3905 283.9852 11.2702 -2001.9145 1.3688 0.0000 0.0000 120.4066 -1171.5430 46.2176 ENERGY: 1880 125.5531 280.1174 287.0357 10.7923 -2001.4550 2.1026 0.0000 0.0000 124.3048 -1171.5490 47.7140 ENERGY: 1890 118.5162 285.0276 286.9064 10.2519 -2004.2776 0.8312 0.0000 0.0000 131.0836 -1171.6608 50.3160 TIMING: 1900 CPU: 30.2009, 0.0128976/step Wall: 30.2009, 0.0128976/step, 0.0111063 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1900 124.9990 285.5106 284.1271 10.4330 -2009.9903 1.7939 0.0000 0.0000 131.4149 -1171.7118 50.4432 ENERGY: 1910 125.6913 285.7616 283.9604 11.6692 -2019.3677 11.8000 0.0000 0.0000 128.8040 -1171.6812 49.4410 ENERGY: 1920 122.0034 287.0594 284.6141 10.6533 -2020.1765 14.8649 0.0000 0.0000 129.3226 -1171.6588 49.6401 ENERGY: 1930 123.1567 288.4685 283.8017 10.5412 -2016.5235 7.8563 0.0000 0.0000 130.9987 -1171.7006 50.2834 ENERGY: 1940 121.5233 289.2465 286.7294 10.4829 -2016.7218 7.8065 0.0000 0.0000 129.2311 -1171.7021 49.6049 ENERGY: 1950 120.4796 279.1198 291.2505 10.3547 -2008.2367 11.6002 0.0000 0.0000 123.7957 -1171.6361 47.5186 ENERGY: 1960 128.9832 279.2065 290.2057 10.6518 -2007.5558 3.4831 0.0000 0.0000 123.3775 -1171.6482 47.3580 ENERGY: 1970 124.9476 280.3648 290.5380 9.4093 -2007.7770 8.8376 0.0000 0.0000 121.9694 -1171.7104 46.8175 ENERGY: 1980 120.0940 275.1997 293.3403 9.8431 -2003.0939 9.9992 0.0000 0.0000 122.8946 -1171.7230 47.1727 ENERGY: 1990 122.0800 279.7211 288.2242 10.1652 -2001.6057 2.9901 0.0000 0.0000 126.7355 -1171.6897 48.6470 REASSIGNING VELOCITIES AT STEP 2000 TO 75 KELVIN. TIMING: 2000 CPU: 31.4666, 0.0126567/step Wall: 31.4666, 0.0126567/step, 0.0105472 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2000 125.7813 287.0799 282.1924 10.3573 -2008.6888 0.2191 0.0000 0.0000 198.0030 -1105.0559 76.0028 WRITING COORDINATES TO DCD FILE AT STEP 2000 ENERGY: 2010 136.0660 310.3588 289.0551 13.2658 -2005.0861 4.0356 0.0000 0.0000 148.1088 -1104.1961 56.8511 ENERGY: 2020 148.2151 297.8615 292.7357 12.8773 -2006.8026 4.9880 0.0000 0.0000 146.7920 -1103.3329 56.3456 ENERGY: 2030 143.9596 312.7937 285.7553 11.9333 -2009.8940 1.7148 0.0000 0.0000 150.3161 -1103.4211 57.6983 ENERGY: 2040 141.9435 305.4005 283.0078 10.9033 -2008.3274 2.3038 0.0000 0.0000 160.7182 -1104.0504 61.6911 ENERGY: 2050 136.1214 302.3354 286.9802 11.3477 -2002.3801 2.9951 0.0000 0.0000 158.5691 -1104.0312 60.8662 ENERGY: 2060 147.7264 303.5037 282.6936 13.2552 -2012.8148 3.6096 0.0000 0.0000 158.5736 -1103.4528 60.8679 ENERGY: 2070 142.4585 310.9562 280.3206 12.4551 -2014.3877 8.7871 0.0000 0.0000 156.0787 -1103.3315 59.9103 ENERGY: 2080 129.3222 302.4309 283.3834 11.5670 -2008.7153 19.2571 0.0000 0.0000 158.9577 -1103.7971 61.0154 ENERGY: 2090 130.8479 306.5739 285.4031 12.6314 -2013.2860 12.8812 0.0000 0.0000 161.0185 -1103.9300 61.8064 TIMING: 2100 CPU: 32.7141, 0.0124753/step Wall: 32.7141, 0.0124753/step, 0.0100496 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2100 137.3488 306.8877 284.0899 11.6604 -2003.8633 8.0252 0.0000 0.0000 152.3488 -1103.5024 58.4786 ENERGY: 2110 139.5254 310.5034 280.3911 12.3487 -2003.3148 6.1421 0.0000 0.0000 151.2297 -1103.1745 58.0490 ENERGY: 2120 148.6520 299.2645 281.9520 12.4145 -2000.7969 1.8172 0.0000 0.0000 153.4516 -1103.2451 58.9019 ENERGY: 2130 145.1585 311.6078 283.3077 11.2666 -2012.5070 1.8242 0.0000 0.0000 155.8051 -1103.5371 59.8053 ENERGY: 2140 140.9548 306.2107 282.4937 12.6576 -2004.6736 1.0341 0.0000 0.0000 157.5918 -1103.7309 60.4911 ENERGY: 2150 135.2814 304.9906 284.7457 13.3890 -1999.6660 -1.4104 0.0000 0.0000 159.0219 -1103.6477 61.0400 ENERGY: 2160 142.9742 311.5477 286.0732 12.7910 -2007.9656 -4.4432 0.0000 0.0000 155.6684 -1103.3543 59.7528 ENERGY: 2170 151.4864 310.1563 289.1952 11.3853 -2011.3937 -4.6273 0.0000 0.0000 150.6204 -1103.1773 57.8151 ENERGY: 2180 148.0802 303.2584 286.2398 13.3999 -2008.1465 1.3948 0.0000 0.0000 152.4942 -1103.2790 58.5344 ENERGY: 2190 137.1353 303.5086 279.7718 12.4638 -2007.8233 8.8617 0.0000 0.0000 162.6561 -1103.4261 62.4350 TIMING: 2200 CPU: 33.9881, 0.0127399/step Wall: 33.9881, 0.0127399/step, 0.00990881 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2200 146.4289 304.6651 278.7058 12.3915 -2011.9062 8.7386 0.0000 0.0000 157.5686 -1103.4077 60.4822 ENERGY: 2210 140.5055 297.8939 277.2066 13.1895 -2006.9351 14.2698 0.0000 0.0000 160.3534 -1103.5164 61.5511 ENERGY: 2220 138.3023 309.3152 276.5032 12.0753 -2007.8666 10.1693 0.0000 0.0000 157.8415 -1103.6598 60.5869 ENERGY: 2230 140.5415 312.6867 278.2490 12.8257 -2015.5341 6.6871 0.0000 0.0000 160.8899 -1103.6543 61.7570 ENERGY: 2240 142.1333 312.4311 281.1165 12.3497 -2005.1881 1.3571 0.0000 0.0000 152.3776 -1103.4228 58.4896 ENERGY: 2250 140.8031 312.0370 281.6456 12.1910 -2000.9602 -2.8301 0.0000 0.0000 153.5990 -1103.5146 58.9584 ENERGY: 2260 137.5455 310.6312 280.9193 11.3466 -1997.3622 -6.4149 0.0000 0.0000 159.5469 -1103.7877 61.2415 ENERGY: 2270 139.7286 311.4909 281.2608 13.7989 -2003.4267 -7.2397 0.0000 0.0000 160.6968 -1103.6903 61.6829 ENERGY: 2280 140.6036 320.9277 278.9631 12.5842 -2008.8994 -5.1170 0.0000 0.0000 157.4142 -1103.5236 60.4229 ENERGY: 2290 140.0228 310.1030 279.1969 12.1741 -2011.0052 3.6622 0.0000 0.0000 162.0012 -1103.8450 62.1836 TIMING: 2300 CPU: 35.2785, 0.0129041/step Wall: 35.2785, 0.0129041/step, 0.00967809 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2300 139.2105 301.1546 281.0538 11.7495 -2013.4917 10.7883 0.0000 0.0000 165.3305 -1104.2044 63.4616 ENERGY: 2310 139.7236 311.3968 280.2965 13.0550 -2014.0320 4.3394 0.0000 0.0000 161.2481 -1103.9726 61.8945 ENERGY: 2320 142.2341 315.0734 277.5942 12.7799 -2010.3041 5.4208 0.0000 0.0000 153.6949 -1103.5068 58.9953 ENERGY: 2330 146.1809 309.3414 278.5017 12.2595 -2009.7883 6.2849 0.0000 0.0000 153.6966 -1103.5233 58.9959 ENERGY: 2340 141.7902 297.3225 280.9056 12.7273 -2005.5747 4.9280 0.0000 0.0000 163.9349 -1103.9662 62.9258 ENERGY: 2350 137.7376 300.5363 284.0405 12.6559 -2006.7050 3.0559 0.0000 0.0000 164.6342 -1104.0446 63.1943 ENERGY: 2360 140.9051 312.6234 283.1413 11.4320 -2009.1475 -1.3040 0.0000 0.0000 158.7066 -1103.6431 60.9190 ENERGY: 2370 141.7595 300.2951 281.8634 13.2801 -2005.9000 7.7106 0.0000 0.0000 157.5103 -1103.4811 60.4598 ENERGY: 2380 142.2742 290.6288 286.7669 14.5765 -2005.6088 6.4338 0.0000 0.0000 161.2090 -1103.7197 61.8795 ENERGY: 2390 139.4780 302.5083 288.0575 12.7701 -2015.1716 9.4582 0.0000 0.0000 159.1279 -1103.7717 61.0807 TIMING: 2400 CPU: 36.5655, 0.0128696/step Wall: 36.5655, 0.0128696/step, 0.00929473 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2400 134.3980 315.4304 289.0899 10.7126 -2019.5631 8.7632 0.0000 0.0000 157.6399 -1103.5292 60.5095 ENERGY: 2410 143.9239 299.1716 286.9175 12.0215 -2017.4595 12.9761 0.0000 0.0000 159.0629 -1103.3861 61.0557 ENERGY: 2420 150.5586 298.2519 287.5477 14.2531 -2024.1899 13.7167 0.0000 0.0000 156.3642 -1103.4976 60.0199 ENERGY: 2430 133.6301 301.0829 286.0002 13.1767 -2014.7037 17.2815 0.0000 0.0000 159.8648 -1103.6674 61.3636 ENERGY: 2440 133.4767 303.7691 286.2929 13.1101 -2009.9839 11.9510 0.0000 0.0000 157.7547 -1103.6294 60.5536 ENERGY: 2450 140.8648 300.1718 283.8489 11.4443 -2002.9144 7.7599 0.0000 0.0000 155.2942 -1103.5305 59.6091 ENERGY: 2460 142.5481 299.6968 281.2339 12.2492 -2010.1829 13.9924 0.0000 0.0000 156.9700 -1103.4927 60.2524 ENERGY: 2470 143.1557 295.6946 281.5399 15.3860 -2009.9332 19.2619 0.0000 0.0000 151.4872 -1103.4080 58.1478 ENERGY: 2480 139.1233 304.2502 280.8604 14.6758 -2010.3024 14.7572 0.0000 0.0000 153.2739 -1103.3615 58.8337 ENERGY: 2490 137.8793 307.0314 284.6751 13.6667 -2007.8802 7.2922 0.0000 0.0000 153.9545 -1103.3811 59.0949 TIMING: 2500 CPU: 37.8373, 0.0127182/step Wall: 37.8373, 0.0127182/step, 0.00883206 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2500 141.2403 292.5522 283.4920 12.1125 -2005.0281 11.3450 0.0000 0.0000 160.7617 -1103.5244 61.7078 ENERGY: 2510 140.4102 306.6575 281.9065 13.7743 -2009.4988 4.0794 0.0000 0.0000 159.0460 -1103.6248 61.0493 ENERGY: 2520 151.7374 305.8141 283.5680 16.2004 -2011.5719 -1.4278 0.0000 0.0000 152.1317 -1103.5481 58.3952 ENERGY: 2530 145.2025 315.5111 284.7375 12.1948 -2012.8387 -2.0021 0.0000 0.0000 153.7626 -1103.4323 59.0213 ENERGY: 2540 147.4150 310.4066 285.8042 11.1335 -2007.6861 -4.6057 0.0000 0.0000 154.1590 -1103.3736 59.1734 ENERGY: 2550 152.3952 305.4918 285.6623 13.1035 -2014.4737 -2.8309 0.0000 0.0000 157.1340 -1103.5178 60.3154 ENERGY: 2560 145.9447 302.9095 286.5502 15.6884 -2010.4273 -2.9662 0.0000 0.0000 158.6372 -1103.6635 60.8924 ENERGY: 2570 143.5454 304.7154 283.0878 13.6516 -2001.1060 -8.0321 0.0000 0.0000 160.5125 -1103.6253 61.6122 ENERGY: 2580 145.9289 307.6680 282.4861 10.9182 -2000.7533 -5.7783 0.0000 0.0000 156.0288 -1103.5016 59.8911 ENERGY: 2590 141.8306 311.0297 282.5669 12.6607 -2004.7454 -2.9134 0.0000 0.0000 156.0024 -1103.5683 59.8810 TIMING: 2600 CPU: 39.1094, 0.0127214/step Wall: 39.1094, 0.0127214/step, 0.00848095 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2600 144.6372 296.8439 278.8641 13.7509 -2005.6529 5.0140 0.0000 0.0000 162.7029 -1103.8399 62.4529 ENERGY: 2610 142.4749 307.3152 277.0963 13.2364 -2011.2345 5.6718 0.0000 0.0000 161.5369 -1103.9030 62.0054 ENERGY: 2620 147.2738 309.5842 282.2648 12.1988 -2015.2623 3.3459 0.0000 0.0000 156.9554 -1103.6395 60.2468 ENERGY: 2630 148.6262 306.4182 282.3224 12.6287 -2016.0720 4.4722 0.0000 0.0000 158.0328 -1103.5715 60.6604 ENERGY: 2640 130.8153 310.5499 282.4562 12.6817 -2002.2782 3.0368 0.0000 0.0000 158.8972 -1103.8411 60.9922 ENERGY: 2650 140.5425 303.4023 280.4210 12.7897 -1999.3774 0.6059 0.0000 0.0000 157.6312 -1103.9847 60.5062 ENERGY: 2660 144.0079 292.0614 277.4840 12.5146 -1987.6022 -2.0388 0.0000 0.0000 159.8316 -1103.7415 61.3508 ENERGY: 2670 137.9898 304.8643 276.1446 12.2696 -1994.3659 8.1205 0.0000 0.0000 151.5874 -1103.3898 58.1863 ENERGY: 2680 141.6775 308.0449 278.0680 11.0695 -2000.6744 3.3830 0.0000 0.0000 154.9511 -1103.4804 59.4774 ENERGY: 2690 143.2541 305.1766 279.4858 12.4725 -1997.9309 3.6201 0.0000 0.0000 150.2862 -1103.6357 57.6868 TIMING: 2700 CPU: 40.3653, 0.0125588/step Wall: 40.3653, 0.0125588/step, 0.00802368 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2700 138.6933 296.6499 281.0927 11.9059 -1998.1739 9.2554 0.0000 0.0000 156.9063 -1103.6704 60.2280 ENERGY: 2710 140.0421 299.8400 280.6975 13.4821 -2002.2912 8.9535 0.0000 0.0000 155.7094 -1103.5666 59.7685 ENERGY: 2720 139.3686 302.2249 280.1588 13.1306 -2000.0225 6.2208 0.0000 0.0000 155.3948 -1103.5240 59.6478 ENERGY: 2730 135.3427 304.8504 282.4970 13.2740 -2004.0173 6.6960 0.0000 0.0000 157.8178 -1103.5395 60.5778 ENERGY: 2740 144.3794 301.0148 284.8480 13.0081 -2000.2173 -4.7567 0.0000 0.0000 158.1297 -1103.5940 60.6975 ENERGY: 2750 141.3653 304.1469 285.2377 12.3964 -1999.9930 -1.1127 0.0000 0.0000 154.2959 -1103.6635 59.2259 ENERGY: 2760 144.5625 298.0930 287.2204 11.2734 -1998.1007 -1.3339 0.0000 0.0000 154.6265 -1103.6587 59.3528 ENERGY: 2770 142.8964 303.4488 285.2765 11.8488 -2001.6010 -3.3980 0.0000 0.0000 158.0021 -1103.5265 60.6486 ENERGY: 2780 141.1113 297.8864 286.3072 14.2800 -1994.9227 -2.7248 0.0000 0.0000 154.6792 -1103.3834 59.3731 ENERGY: 2790 135.9479 301.7152 284.5979 13.1268 -1997.1593 -0.4924 0.0000 0.0000 158.7962 -1103.4677 60.9534 TIMING: 2800 CPU: 41.6235, 0.0125819/step Wall: 41.6235, 0.0125819/step, 0.00768895 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2800 138.0350 300.7552 280.9372 12.6449 -1996.2560 2.8224 0.0000 0.0000 157.4583 -1103.6032 60.4398 ENERGY: 2810 138.8525 297.9344 281.7558 12.5814 -1992.7766 3.2614 0.0000 0.0000 154.8618 -1103.5293 59.4432 ENERGY: 2820 141.9567 292.3904 285.8539 14.0867 -1993.3368 -1.1088 0.0000 0.0000 156.7685 -1103.3894 60.1751 ENERGY: 2830 139.9335 291.2091 289.4875 12.3758 -1992.6275 -8.1280 0.0000 0.0000 164.2842 -1103.4655 63.0599 ENERGY: 2840 139.7274 285.1828 293.1071 14.1684 -1993.7822 -1.4809 0.0000 0.0000 159.4842 -1103.5931 61.2175 ENERGY: 2850 139.4856 293.2344 294.0248 12.9144 -2005.2366 0.5522 0.0000 0.0000 161.2987 -1103.7265 61.9140 ENERGY: 2860 139.9353 302.0272 290.3809 13.1184 -2015.4559 3.6390 0.0000 0.0000 162.6306 -1103.7246 62.4252 ENERGY: 2870 135.6509 300.1515 290.3774 14.9142 -2016.0062 6.5951 0.0000 0.0000 164.7254 -1103.5917 63.2293 ENERGY: 2880 135.8568 302.1221 289.3977 13.4427 -2011.0448 6.6391 0.0000 0.0000 160.0882 -1103.4982 61.4493 ENERGY: 2890 137.6131 305.4064 290.3397 12.0923 -2017.5619 6.4096 0.0000 0.0000 162.0057 -1103.6950 62.1854 TIMING: 2900 CPU: 42.8829, 0.0125942/step Wall: 42.8829, 0.0125942/step, 0.00734662 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2900 139.7105 303.8597 290.5560 12.2013 -2018.1602 2.5405 0.0000 0.0000 165.3369 -1103.9552 63.4640 ENERGY: 2910 134.6697 305.0279 286.9447 14.3862 -2017.3119 7.0639 0.0000 0.0000 165.3509 -1103.8685 63.4694 ENERGY: 2920 151.0762 298.2814 286.6153 14.0409 -2020.4481 6.5199 0.0000 0.0000 160.3267 -1103.5876 61.5409 ENERGY: 2930 149.1327 298.2420 287.6918 13.4465 -2023.2643 12.7981 0.0000 0.0000 158.3593 -1103.5940 60.7857 ENERGY: 2940 134.1412 310.7193 286.1257 12.1501 -2025.1627 16.0938 0.0000 0.0000 162.0152 -1103.9174 62.1890 ENERGY: 2950 136.0474 296.8519 284.8450 12.8262 -2019.6049 17.1490 0.0000 0.0000 167.8386 -1104.0467 64.4243 ENERGY: 2960 143.8769 304.2922 284.4507 15.7511 -2023.6959 14.7209 0.0000 0.0000 156.9086 -1103.6955 60.2288 ENERGY: 2970 144.0579 295.4368 283.6962 11.9396 -2014.6061 21.2001 0.0000 0.0000 154.8151 -1103.4605 59.4253 ENERGY: 2980 142.4536 298.3899 286.3218 11.7324 -2010.9114 11.8084 0.0000 0.0000 156.6384 -1103.5669 60.1251 ENERGY: 2990 142.1762 294.5977 286.5094 12.3671 -2013.4824 15.2676 0.0000 0.0000 158.8312 -1103.7331 60.9668 REASSIGNING VELOCITIES AT STEP 3000 TO 100 KELVIN. TIMING: 3000 CPU: 44.1389, 0.0125602/step Wall: 44.1389, 0.0125602/step, 0.0069779 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3000 144.2249 296.1041 283.7140 13.3251 -2022.4236 16.3890 0.0000 0.0000 270.7130 -997.9534 103.9123 WRITING COORDINATES TO DCD FILE AT STEP 3000 ENERGY: 3010 156.6658 324.8964 288.7037 16.8919 -2016.8543 18.4110 0.0000 0.0000 214.2129 -997.0726 82.2249 ENERGY: 3020 167.3131 341.8112 287.4930 12.9254 -2029.1108 18.9566 0.0000 0.0000 204.4826 -996.1290 78.4899 ENERGY: 3030 171.8987 330.5640 285.3777 13.6102 -2030.1693 30.2817 0.0000 0.0000 202.2063 -996.2307 77.6162 ENERGY: 3040 157.3842 327.8947 284.5509 13.2715 -2021.1815 22.6190 0.0000 0.0000 218.4584 -997.0028 83.8545 ENERGY: 3050 158.1817 321.1565 285.1383 14.4014 -2020.9632 16.9766 0.0000 0.0000 227.9636 -997.1451 87.5031 ENERGY: 3060 164.7034 336.0170 288.2472 15.0842 -2024.5259 8.1495 0.0000 0.0000 215.8554 -996.4691 82.8554 ENERGY: 3070 169.3628 331.9508 288.1691 13.1546 -2024.0030 15.8223 0.0000 0.0000 209.2877 -996.2558 80.3344 ENERGY: 3080 158.6752 327.8582 290.3945 13.6653 -2021.0563 11.1814 0.0000 0.0000 222.4350 -996.8467 85.3809 ENERGY: 3090 158.8694 340.1006 291.7438 16.9864 -2024.8429 -0.5661 0.0000 0.0000 220.6077 -997.1011 84.6795 TIMING: 3100 CPU: 45.403, 0.0126409/step Wall: 45.403, 0.0126409/step, 0.00667157 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3100 171.7998 330.3964 291.6231 13.4197 -2024.0534 7.3559 0.0000 0.0000 212.8149 -996.6436 81.6883 ENERGY: 3110 165.1387 339.0487 289.4298 13.0962 -2030.6355 16.4101 0.0000 0.0000 211.3641 -996.1478 81.1314 ENERGY: 3120 173.7847 335.9563 292.8931 16.7385 -2029.6219 11.9947 0.0000 0.0000 202.0520 -996.2027 77.5570 ENERGY: 3130 165.7056 330.5870 291.9670 15.4168 -2033.3206 14.7546 0.0000 0.0000 218.2112 -996.6784 83.7596 ENERGY: 3140 155.2728 342.5619 292.1580 12.9985 -2021.5339 9.9241 0.0000 0.0000 212.0280 -996.5907 81.3862 ENERGY: 3150 168.2442 337.4841 291.0641 14.0078 -2028.5993 10.4878 0.0000 0.0000 211.0290 -996.2823 81.0028 ENERGY: 3160 169.8044 329.8005 294.6053 17.0148 -2023.5483 6.6938 0.0000 0.0000 209.3206 -996.3089 80.3470 ENERGY: 3170 169.5493 335.7741 292.9148 14.4208 -2017.0786 -1.8000 0.0000 0.0000 209.8159 -996.4038 80.5371 ENERGY: 3180 173.5189 335.7473 291.1645 14.8152 -2016.4222 3.3163 0.0000 0.0000 201.6245 -996.2355 77.3929 ENERGY: 3190 176.9247 333.4637 289.1289 12.2735 -2023.7536 8.5039 0.0000 0.0000 207.3467 -996.1121 79.5893 TIMING: 3200 CPU: 46.6468, 0.0124377/step Wall: 46.6468, 0.0124378/step, 0.00621888 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3200 170.2309 334.9782 290.4388 13.1595 -2024.6489 11.1506 0.0000 0.0000 208.5368 -996.1540 80.0462 ENERGY: 3210 165.2915 337.1460 289.4193 14.4952 -2026.9793 7.4757 0.0000 0.0000 216.7516 -996.4001 83.1994 ENERGY: 3220 158.0543 330.0253 286.8541 15.3904 -2018.5659 14.0600 0.0000 0.0000 217.7068 -996.4750 83.5660 ENERGY: 3230 166.3352 324.5982 283.6768 12.5576 -2018.2363 18.6548 0.0000 0.0000 216.1003 -996.3134 82.9494 ENERGY: 3240 159.0163 337.4698 284.7295 13.4730 -2017.6261 15.4000 0.0000 0.0000 211.3176 -996.2199 81.1135 ENERGY: 3250 161.8571 347.2810 282.7221 13.3831 -2020.8196 12.2746 0.0000 0.0000 206.9850 -996.3167 79.4505 ENERGY: 3260 164.1731 333.2934 283.5579 16.1495 -2020.9366 12.2464 0.0000 0.0000 215.0734 -996.4430 82.5552 ENERGY: 3270 177.3275 326.3029 279.9167 15.0213 -2020.2716 10.2277 0.0000 0.0000 215.1464 -996.3290 82.5832 ENERGY: 3280 174.9818 339.3644 278.1611 12.6956 -2030.9190 17.8562 0.0000 0.0000 211.7441 -996.1158 81.2773 ENERGY: 3290 170.9287 338.1361 281.2849 11.8509 -2020.9707 13.9358 0.0000 0.0000 208.5929 -996.2415 80.0677 TIMING: 3300 CPU: 47.8827, 0.0123591/step Wall: 47.8827, 0.0123591/step, 0.00583622 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3300 161.8327 327.7208 280.4278 15.9229 -2012.7819 16.7818 0.0000 0.0000 213.5392 -996.5567 81.9663 ENERGY: 3310 168.9390 338.9975 277.7438 15.3178 -2014.4871 14.1356 0.0000 0.0000 202.8590 -996.4943 77.8667 ENERGY: 3320 160.2604 338.8491 279.4098 13.3000 -2012.4595 11.7064 0.0000 0.0000 212.6371 -996.2967 81.6200 ENERGY: 3330 161.1087 328.6213 283.3106 15.2220 -2004.7415 12.0926 0.0000 0.0000 208.1915 -996.1947 79.9136 ENERGY: 3340 161.0644 326.7813 278.7293 13.0904 -2003.8805 12.4209 0.0000 0.0000 215.2323 -996.5619 82.6162 ENERGY: 3350 162.3372 326.7018 281.3949 14.1043 -2009.1793 10.6707 0.0000 0.0000 217.2030 -996.7674 83.3726 ENERGY: 3360 164.2186 334.9979 289.9961 16.8276 -2009.1418 2.4588 0.0000 0.0000 204.0465 -996.5963 78.3226 ENERGY: 3370 170.4412 323.9732 290.1768 13.1196 -2017.3771 10.3749 0.0000 0.0000 212.7610 -996.5304 81.6676 ENERGY: 3380 164.0915 340.6952 286.8588 10.7674 -2023.4811 13.0017 0.0000 0.0000 211.4522 -996.6144 81.1652 ENERGY: 3390 159.4246 338.1612 287.7481 16.2308 -2024.1953 9.5837 0.0000 0.0000 216.3411 -996.7058 83.0418 TIMING: 3400 CPU: 49.0917, 0.0120896/step Wall: 49.0917, 0.0120896/step, 0.00537316 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3400 170.4820 325.1908 291.3392 18.4496 -2019.1001 1.4504 0.0000 0.0000 215.6310 -996.5572 82.7692 ENERGY: 3410 172.3672 329.6138 291.2797 13.1475 -2019.0351 3.9777 0.0000 0.0000 212.1662 -996.4829 81.4393 ENERGY: 3420 163.0549 331.1882 293.5183 11.4164 -2016.8098 9.7485 0.0000 0.0000 211.3000 -996.5836 81.1068 ENERGY: 3430 161.3685 338.1358 291.8822 14.8412 -2023.7254 8.8529 0.0000 0.0000 212.0126 -996.6322 81.3803 ENERGY: 3440 168.3542 338.2886 291.7477 16.3690 -2025.4505 4.7280 0.0000 0.0000 209.4581 -996.5048 80.3998 ENERGY: 3450 167.5467 338.6945 292.5147 13.4146 -2035.9856 15.2294 0.0000 0.0000 212.0299 -996.5557 81.3870 ENERGY: 3460 156.6518 338.4208 295.6913 16.0334 -2026.0376 7.2798 0.0000 0.0000 215.2108 -996.7497 82.6079 ENERGY: 3470 165.7896 337.6954 293.5986 14.9592 -2034.7916 9.7255 0.0000 0.0000 216.3952 -996.6281 83.0626 ENERGY: 3480 175.2695 338.0791 291.5266 15.2953 -2032.8532 5.7385 0.0000 0.0000 210.6691 -996.2752 80.8646 ENERGY: 3490 167.6108 337.3203 291.8079 14.9724 -2031.9944 9.1269 0.0000 0.0000 214.7648 -996.3912 82.4367 TIMING: 3500 CPU: 50.3045, 0.0121281/step Wall: 50.3045, 0.0121281/step, 0.00505337 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3500 166.4041 327.7531 296.6736 15.1482 -2032.5419 11.3428 0.0000 0.0000 218.4619 -996.7582 83.8559 ENERGY: 3510 164.9850 337.1800 296.1875 14.8416 -2031.0936 9.9012 0.0000 0.0000 211.3233 -996.6751 81.1157 ENERGY: 3520 162.3612 335.4685 290.3253 14.1948 -2032.9018 18.9861 0.0000 0.0000 215.2394 -996.3265 82.6189 ENERGY: 3530 165.8351 326.8451 293.6773 17.3172 -2035.4820 27.2475 0.0000 0.0000 208.3162 -996.2436 79.9615 ENERGY: 3540 160.0857 323.5861 297.7918 15.4524 -2039.2892 21.9767 0.0000 0.0000 223.7333 -996.6631 85.8793 ENERGY: 3550 155.3001 336.8314 299.2014 12.4380 -2036.3213 17.6036 0.0000 0.0000 218.1491 -996.7977 83.7358 ENERGY: 3560 164.7511 324.4812 299.9387 14.2112 -2037.9384 19.7775 0.0000 0.0000 218.1261 -996.6527 83.7269 ENERGY: 3570 165.4415 330.2867 296.8328 15.3364 -2033.4362 21.2011 0.0000 0.0000 207.8881 -996.4497 79.7971 ENERGY: 3580 171.7588 319.8199 295.9236 14.7110 -2036.2525 21.3327 0.0000 0.0000 216.2058 -996.5007 82.9899 ENERGY: 3590 163.5120 332.1952 295.7015 12.0632 -2030.2229 11.8597 0.0000 0.0000 218.3502 -996.5411 83.8130 TIMING: 3600 CPU: 51.5377, 0.0123327/step Wall: 51.5377, 0.0123326/step, 0.00479603 hours remaining, 49695 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3600 166.7693 339.7446 296.0297 12.8496 -2032.2449 8.3430 0.0000 0.0000 212.0266 -996.4822 81.3857 ENERGY: 3610 160.1800 328.2740 295.9512 13.4298 -2026.7048 20.2017 0.0000 0.0000 212.1720 -996.4961 81.4415 ENERGY: 3620 161.7034 332.7867 293.6737 13.6966 -2025.0639 13.0864 0.0000 0.0000 213.6858 -996.4313 82.0226 ENERGY: 3630 166.1173 324.9247 294.6256 14.4582 -2016.3935 9.5923 0.0000 0.0000 210.3879 -996.2876 80.7567 ENERGY: 3640 164.5234 333.1119 290.4640 14.5317 -2020.9993 9.6928 0.0000 0.0000 212.2234 -996.4520 81.4612 ENERGY: 3650 154.7913 331.6218 291.0943 14.7279 -2019.9839 14.5277 0.0000 0.0000 216.4591 -996.7618 83.0871 ENERGY: 3660 160.8528 331.3108 288.7544 13.9611 -2026.0860 17.4831 0.0000 0.0000 217.0629 -996.6609 83.3189 ENERGY: 3670 164.2567 331.5042 293.3347 16.6337 -2019.7080 7.1608 0.0000 0.0000 210.5048 -996.3131 80.8015 ENERGY: 3680 160.6708 337.8344 293.5844 14.2124 -2024.4330 6.3096 0.0000 0.0000 215.4375 -996.3839 82.6949 ENERGY: 3690 160.0945 324.3273 294.6449 13.4531 -2019.4697 12.2683 0.0000 0.0000 218.0243 -996.6574 83.6879 TIMING: 3700 CPU: 52.7322, 0.0119441/step Wall: 52.7322, 0.0119441/step, 0.00431316 hours remaining, 49703 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3700 161.4095 328.2174 297.6394 13.1275 -2023.0088 7.5266 0.0000 0.0000 218.5293 -996.5591 83.8817 ENERGY: 3710 167.7004 330.5362 295.6393 16.6532 -2024.6878 6.9496 0.0000 0.0000 210.9481 -996.2610 80.9717 ENERGY: 3720 162.4882 328.5213 293.1569 16.1014 -2018.2521 7.0040 0.0000 0.0000 214.5934 -996.3871 82.3709 ENERGY: 3730 152.6178 335.0764 291.8837 14.7625 -2019.5722 11.8711 0.0000 0.0000 216.6775 -996.6832 83.1709 ENERGY: 3740 163.2489 321.1019 288.2898 14.1430 -2014.6642 16.9793 0.0000 0.0000 214.3078 -996.5933 82.2613 ENERGY: 3750 163.9601 325.2711 290.0972 17.1393 -2021.2655 21.7877 0.0000 0.0000 206.7743 -996.2357 79.3696 ENERGY: 3760 164.7381 327.4803 291.0063 16.5859 -2031.6512 27.8307 0.0000 0.0000 207.7986 -996.2113 79.7628 ENERGY: 3770 162.0295 345.8738 289.6755 15.6063 -2041.6969 21.4676 0.0000 0.0000 210.6529 -996.3913 80.8584 ENERGY: 3780 152.0196 330.0574 292.0359 15.5607 -2016.8513 16.1833 0.0000 0.0000 214.6365 -996.3578 82.3875 ENERGY: 3790 160.3869 336.2457 292.0695 14.5817 -2024.4623 11.4406 0.0000 0.0000 213.5831 -996.1549 81.9832 TIMING: 3800 CPU: 53.9356, 0.0120343/step Wall: 53.9356, 0.0120343/step, 0.00401144 hours remaining, 49703 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3800 175.0335 341.5386 291.4899 14.5975 -2032.7759 8.5644 0.0000 0.0000 205.4046 -996.1473 78.8439 ENERGY: 3810 160.4706 336.7940 293.7168 15.5800 -2029.0232 9.6103 0.0000 0.0000 216.4310 -996.4206 83.0763 ENERGY: 3820 170.3331 324.8332 295.7183 14.5535 -2020.9209 8.2494 0.0000 0.0000 210.8866 -996.3467 80.9481 ENERGY: 3830 176.8532 342.8786 291.0732 12.8701 -2032.8198 -0.5904 0.0000 0.0000 213.5381 -996.1969 81.9659 ENERGY: 3840 164.8405 339.6061 291.2786 14.5922 -2028.3451 6.1369 0.0000 0.0000 215.5864 -996.3044 82.7521 ENERGY: 3850 162.3760 333.0060 287.5112 15.7824 -2024.3102 11.9717 0.0000 0.0000 217.1223 -996.5405 83.3416 ENERGY: 3860 161.5957 341.0283 287.5895 14.7141 -2027.5841 4.4560 0.0000 0.0000 221.4859 -996.7146 85.0166 ENERGY: 3870 162.2861 339.2252 287.4794 14.0058 -2027.1305 7.9706 0.0000 0.0000 219.5604 -996.6030 84.2775 ENERGY: 3880 170.3023 328.3660 289.2087 13.5685 -2020.1573 8.8688 0.0000 0.0000 213.4805 -996.3626 81.9437 ENERGY: 3890 158.4826 331.5148 292.3987 14.3810 -2020.9731 15.8430 0.0000 0.0000 212.0092 -996.3437 81.3790 TIMING: 3900 CPU: 55.1338, 0.0119822/step Wall: 55.1338, 0.0119822/step, 0.00366121 hours remaining, 49703 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3900 164.9746 336.2776 293.4052 16.4173 -2028.6570 8.1080 0.0000 0.0000 212.9810 -996.4931 81.7520 ENERGY: 3910 152.8221 331.2942 292.3702 17.6152 -2018.9535 5.8063 0.0000 0.0000 222.3068 -996.7387 85.3317 ENERGY: 3920 158.1281 327.9468 291.6725 14.7917 -2021.9898 17.0263 0.0000 0.0000 215.7558 -996.6685 82.8171 ENERGY: 3930 164.5514 337.0573 291.0614 13.5880 -2029.4200 12.6086 0.0000 0.0000 214.1181 -996.4352 82.1885 ENERGY: 3940 161.1754 333.3475 296.4584 15.5097 -2031.9349 14.4566 0.0000 0.0000 214.4936 -996.4938 82.3326 ENERGY: 3950 151.4724 338.6238 291.6149 14.0164 -2027.5869 7.3485 0.0000 0.0000 227.6488 -996.8620 87.3822 ENERGY: 3960 170.0835 344.2131 290.8988 13.9592 -2045.4659 10.4732 0.0000 0.0000 219.0177 -996.8205 84.0692 ENERGY: 3970 165.1093 345.6251 290.2784 16.0271 -2038.9974 8.7200 0.0000 0.0000 216.6445 -996.5930 83.1583 ENERGY: 3980 160.3516 332.1263 291.9511 12.6059 -2023.1433 12.5582 0.0000 0.0000 217.0200 -996.5302 83.3024 ENERGY: 3990 166.7563 341.4827 290.3114 13.9372 -2030.3103 7.5460 0.0000 0.0000 213.6012 -996.6755 81.9901 REASSIGNING VELOCITIES AT STEP 4000 TO 125 KELVIN. TIMING: 4000 CPU: 56.3514, 0.0121756/step Wall: 56.3514, 0.0121756/step, 0.00338212 hours remaining, 49719 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4000 164.1761 328.1927 288.5094 14.0202 -2033.6296 9.1565 0.0000 0.0000 337.1644 -892.4103 129.4194 WRITING COORDINATES TO DCD FILE AT STEP 4000 ENERGY: 4010 178.1436 360.7784 290.8218 15.9252 -2025.2560 9.6423 0.0000 0.0000 278.4754 -891.4692 106.8918 ENERGY: 4020 178.2274 367.6857 298.5059 16.9759 -2028.2574 17.7939 0.0000 0.0000 258.5038 -890.5649 99.2258 ENERGY: 4030 179.2857 376.3745 300.3943 15.0854 -2040.5762 14.6511 0.0000 0.0000 264.1075 -890.6777 101.3768 ENERGY: 4040 190.6957 370.8618 299.6472 15.1672 -2044.4618 10.5342 0.0000 0.0000 266.3531 -891.2026 102.2387 ENERGY: 4050 178.1162 349.9735 300.3651 17.0672 -2029.3699 13.5734 0.0000 0.0000 279.0757 -891.1989 107.1223 ENERGY: 4060 175.6473 358.4098 301.9842 22.0489 -2025.0257 8.5648 0.0000 0.0000 267.6873 -890.6834 102.7508 ENERGY: 4070 182.9031 353.8849 296.0871 13.8979 -2029.5796 19.5028 0.0000 0.0000 272.6119 -890.6919 104.6412 ENERGY: 4080 175.2260 353.8663 301.1704 16.6471 -2022.8221 17.1457 0.0000 0.0000 267.7544 -891.0122 102.7766 ENERGY: 4090 172.6596 346.1418 306.5982 20.4847 -2024.4268 14.9458 0.0000 0.0000 272.5629 -891.0338 104.6223 TIMING: 4100 CPU: 57.5632, 0.012118/step Wall: 57.5632, 0.012118/step, 0.00302951 hours remaining, 49727 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4100 182.0562 364.4042 299.3141 15.8921 -2032.1596 12.9605 0.0000 0.0000 266.9136 -890.6189 102.4539 ENERGY: 4110 183.4762 361.3052 297.4313 13.6644 -2017.9025 7.8605 0.0000 0.0000 263.6777 -890.4872 101.2118 ENERGY: 4120 176.7080 362.8445 294.3948 16.1804 -2015.6835 4.4302 0.0000 0.0000 270.4348 -890.6910 103.8055 ENERGY: 4130 185.3109 372.1262 289.9989 17.8993 -2032.1312 3.1373 0.0000 0.0000 272.8882 -890.7704 104.7472 ENERGY: 4140 189.4604 368.0434 286.8607 14.0913 -2019.9626 0.8160 0.0000 0.0000 270.1486 -890.5423 103.6956 ENERGY: 4150 187.4612 360.9874 289.5194 15.8387 -2014.2366 2.4484 0.0000 0.0000 267.4591 -890.5223 102.6633 ENERGY: 4160 186.6507 355.4493 297.5645 16.9514 -2026.6650 4.0193 0.0000 0.0000 275.3676 -890.6622 105.6989 ENERGY: 4170 201.1339 365.1926 300.7604 18.0181 -2044.9773 8.0321 0.0000 0.0000 261.4924 -890.3479 100.3730 ENERGY: 4180 189.0537 352.7204 302.0917 18.9430 -2023.8469 13.7432 0.0000 0.0000 257.1531 -890.1417 98.7073 ENERGY: 4190 186.9330 355.6738 299.4626 16.0144 -2032.0179 14.1105 0.0000 0.0000 269.4462 -890.3775 103.4260 Info: Load balance cycle 3 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 4=1.06 dCurOverload=1.05875 max=1.1276 avg=1.06503 Info: Refinement at overLoad=1.02 Info: min = 1.04228 processor 0 Info: max = 1.08312 processor 4 Info: total = 8.52024 average = 1.06503 TIMING: 4200 CPU: 58.7742, 0.0121106/step Wall: 58.7742, 0.0121106/step, 0.00269125 hours remaining, 49727 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4200 193.9013 349.3133 302.4713 15.3127 -2032.4042 16.1022 0.0000 0.0000 264.7138 -890.5896 101.6095 ENERGY: 4210 186.3365 359.9568 296.9546 13.7159 -2029.2605 11.6691 0.0000 0.0000 270.0734 -890.5542 103.6668 ENERGY: 4220 180.6237 352.8208 299.4047 17.0397 -2018.1503 10.7934 0.0000 0.0000 267.2192 -890.2487 102.5712 ENERGY: 4230 184.0695 360.0979 298.6852 15.5684 -2036.2709 21.6832 0.0000 0.0000 265.8218 -890.3449 102.0348 ENERGY: 4240 173.4391 358.6425 300.1761 15.5039 -2027.6280 13.3937 0.0000 0.0000 275.6386 -890.8341 105.8030 ENERGY: 4250 176.3778 356.9621 296.2011 15.3120 -2021.8934 8.3519 0.0000 0.0000 277.6292 -891.0594 106.5670 ENERGY: 4260 183.3681 344.9125 296.4744 16.6070 -2021.9757 15.7545 0.0000 0.0000 273.9535 -890.9057 105.1561 ENERGY: 4270 175.6860 341.9294 301.1522 19.3932 -2014.0306 9.1375 0.0000 0.0000 275.9143 -890.8181 105.9088 ENERGY: 4280 177.2212 355.1839 298.7802 17.4556 -2014.4619 1.1409 0.0000 0.0000 273.7202 -890.9599 105.0666 ENERGY: 4290 175.1283 366.9917 298.6066 14.7385 -2024.2532 -2.6681 0.0000 0.0000 280.3142 -891.1419 107.5977 TIMING: 4300 CPU: 59.984, 0.0120974/step Wall: 59.984, 0.0120974/step, 0.00235227 hours remaining, 49727 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4300 182.7749 361.4037 295.1524 14.9008 -2021.1945 2.6004 0.0000 0.0000 273.4917 -890.8706 104.9789 ENERGY: 4310 186.2015 364.4830 295.6655 17.0141 -2024.7889 6.0814 0.0000 0.0000 264.8049 -890.5385 101.6445 ENERGY: 4320 198.0423 362.4878 297.3683 16.2497 -2035.8371 4.9299 0.0000 0.0000 266.1920 -890.5671 102.1769 ENERGY: 4330 181.7387 343.2733 296.5336 14.8943 -2017.7594 10.1978 0.0000 0.0000 280.1754 -890.9462 107.5444 ENERGY: 4340 177.8785 344.6082 289.3058 13.7973 -2011.4910 17.4112 0.0000 0.0000 277.3624 -891.1276 106.4646 ENERGY: 4350 178.2418 353.1614 290.2405 18.7328 -2010.9470 8.5787 0.0000 0.0000 270.8557 -891.1360 103.9670 ENERGY: 4360 182.1533 359.9522 291.2399 17.8421 -2024.0000 9.5063 0.0000 0.0000 272.1550 -891.1511 104.4658 ENERGY: 4370 184.3776 351.0460 288.2934 14.9010 -2015.6304 13.3467 0.0000 0.0000 272.6793 -890.9864 104.6670 ENERGY: 4380 192.6658 355.4358 292.2739 17.0873 -2020.3765 10.2729 0.0000 0.0000 261.8749 -890.7660 100.5198 ENERGY: 4390 189.3967 362.4284 291.4670 16.9050 -2034.1541 11.3474 0.0000 0.0000 271.8582 -890.7514 104.3518 TIMING: 4400 CPU: 61.2221, 0.0123816/step Wall: 61.2221, 0.0123816/step, 0.0020636 hours remaining, 49751 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4400 192.4248 377.4159 295.5100 17.4353 -2040.3631 5.9406 0.0000 0.0000 261.1059 -890.5306 100.2246 ENERGY: 4410 183.0966 358.0595 297.9247 15.0856 -2032.0026 10.6008 0.0000 0.0000 276.6023 -890.6332 106.1729 ENERGY: 4420 190.5538 344.8901 304.4623 17.9881 -2040.9703 17.7564 0.0000 0.0000 274.5167 -890.8030 105.3723 ENERGY: 4430 183.0801 357.1132 309.1115 18.3253 -2036.8882 9.5283 0.0000 0.0000 268.9015 -890.8282 103.2169 ENERGY: 4440 175.2734 343.5587 308.3329 15.0931 -2030.3982 23.4727 0.0000 0.0000 273.9660 -890.7013 105.1609 ENERGY: 4450 182.1188 348.0425 304.1656 14.7568 -2031.5927 21.9412 0.0000 0.0000 269.9965 -890.5713 103.6372 ENERGY: 4460 187.0534 344.6849 304.5664 16.8603 -2041.9563 29.5937 0.0000 0.0000 268.5688 -890.6289 103.0892 ENERGY: 4470 178.3000 347.5644 301.2921 16.2613 -2029.0867 27.1608 0.0000 0.0000 267.8045 -890.7037 102.7959 ENERGY: 4480 173.4303 375.9836 294.2665 13.9156 -2023.2094 12.8497 0.0000 0.0000 262.2492 -890.5145 100.6635 ENERGY: 4490 190.3491 366.5914 294.4813 15.8426 -2032.1496 5.9630 0.0000 0.0000 268.4227 -890.4996 103.0332 TIMING: 4500 CPU: 62.4432, 0.0122111/step Wall: 62.4432, 0.0122111/step, 0.00169599 hours remaining, 49751 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4500 187.9205 362.0241 298.7062 18.9821 -2027.8745 5.2938 0.0000 0.0000 264.2659 -890.6819 101.4376 ENERGY: 4510 174.8053 363.0640 301.0873 14.3856 -2013.1194 -3.6406 0.0000 0.0000 272.6349 -890.7828 104.6500 ENERGY: 4520 182.3923 369.7088 300.6258 15.1075 -2023.2928 -13.0089 0.0000 0.0000 277.8258 -890.6416 106.6425 ENERGY: 4530 192.9737 354.0818 301.2022 16.6421 -2031.7801 0.1203 0.0000 0.0000 276.1419 -890.6181 105.9961 ENERGY: 4540 178.1799 356.4528 301.4373 18.1945 -2023.0968 0.9414 0.0000 0.0000 277.0932 -890.7975 106.3613 ENERGY: 4550 185.8015 353.5898 300.3662 14.5885 -2020.9685 12.5903 0.0000 0.0000 263.2886 -890.7435 101.0624 ENERGY: 4560 185.0107 372.2718 298.5909 15.9489 -2029.1303 -2.8200 0.0000 0.0000 269.3757 -890.7523 103.3989 ENERGY: 4570 189.5458 348.3358 297.0707 18.2963 -2019.9767 6.4588 0.0000 0.0000 269.5059 -890.7634 103.4489 ENERGY: 4580 180.1116 346.8119 296.1999 17.5746 -2020.4657 8.1482 0.0000 0.0000 280.7180 -890.9015 107.7527 ENERGY: 4590 192.7309 354.9746 292.7964 15.5684 -2029.4726 6.9956 0.0000 0.0000 275.5184 -890.8882 105.7568 TIMING: 4600 CPU: 63.6636, 0.0122032/step Wall: 63.6636, 0.0122032/step, 0.00135591 hours remaining, 49767 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4600 185.6301 362.4133 294.3020 18.0352 -2028.8862 9.0526 0.0000 0.0000 268.6688 -890.7843 103.1276 ENERGY: 4610 166.9218 369.5125 292.8866 16.7767 -2034.1411 21.5344 0.0000 0.0000 275.7276 -890.7814 105.8371 ENERGY: 4620 181.2458 371.6770 296.6546 16.1262 -2046.4055 26.6474 0.0000 0.0000 263.3572 -890.6973 101.0888 ENERGY: 4630 190.3134 348.6214 300.6462 14.9332 -2037.5208 19.7481 0.0000 0.0000 272.4291 -890.8294 104.5710 ENERGY: 4640 184.8211 339.8610 300.3448 18.6885 -2030.5668 14.9666 0.0000 0.0000 280.8955 -890.9894 107.8208 ENERGY: 4650 185.1330 358.8259 297.5156 15.3416 -2031.9856 4.6866 0.0000 0.0000 279.4816 -891.0014 107.2780 ENERGY: 4660 181.5183 354.4333 297.9686 14.4958 -2022.6999 3.5885 0.0000 0.0000 279.8557 -890.8396 107.4217 ENERGY: 4670 180.8421 358.4655 302.7265 15.2530 -2017.4555 2.2252 0.0000 0.0000 267.4113 -890.5319 102.6449 ENERGY: 4680 186.9449 355.0473 300.5071 19.0384 -2019.6817 -0.4921 0.0000 0.0000 268.1668 -890.4693 102.9349 ENERGY: 4690 178.3605 360.1661 304.2056 14.4820 -2017.6482 1.0673 0.0000 0.0000 268.7496 -890.6172 103.1586 TIMING: 4700 CPU: 64.8872, 0.0122362/step Wall: 64.8872, 0.0122362/step, 0.00101968 hours remaining, 49775 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4700 172.1240 359.3940 300.6301 13.9299 -2013.8265 8.9578 0.0000 0.0000 268.0396 -890.7510 102.8861 ENERGY: 4710 181.7036 355.9661 303.6110 15.9120 -2020.9125 3.5395 0.0000 0.0000 269.3076 -890.8727 103.3728 ENERGY: 4720 188.0355 354.2336 306.3710 15.1999 -2033.9899 6.6304 0.0000 0.0000 272.4829 -891.0366 104.5916 ENERGY: 4730 181.8466 354.3789 305.0360 15.9757 -2026.0825 10.4438 0.0000 0.0000 267.3749 -891.0265 102.6310 ENERGY: 4740 188.4952 355.1582 298.9540 16.4758 -2027.4745 10.9210 0.0000 0.0000 266.6413 -890.8291 102.3494 ENERGY: 4750 192.8046 336.8276 300.2121 18.8887 -2025.5744 17.0824 0.0000 0.0000 269.1443 -890.6148 103.3101 ENERGY: 4760 184.6167 346.3328 299.5396 15.5462 -2020.1487 17.2458 0.0000 0.0000 266.3730 -890.4946 102.2464 ENERGY: 4770 178.1324 344.7749 294.2104 15.0326 -2019.8281 18.8795 0.0000 0.0000 278.1026 -890.6957 106.7487 ENERGY: 4780 178.6470 356.4852 301.2385 18.2040 -2028.7362 14.7712 0.0000 0.0000 268.6578 -890.7325 103.1234 ENERGY: 4790 184.0564 350.9445 305.5393 15.2696 -2032.3684 8.5214 0.0000 0.0000 277.3769 -890.6604 106.4702 TIMING: 4800 CPU: 66.1278, 0.0124065/step Wall: 66.1278, 0.0124065/step, 0.000689249 hours remaining, 49783 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4800 183.3984 363.2019 305.2831 14.1551 -2038.8684 7.6183 0.0000 0.0000 274.6118 -890.5999 105.4088 ENERGY: 4810 189.9464 368.4817 306.2669 14.1745 -2043.9143 3.4967 0.0000 0.0000 270.8276 -890.7204 103.9563 ENERGY: 4820 179.3848 364.9229 309.1555 17.8992 -2038.9856 8.1841 0.0000 0.0000 268.5889 -890.8501 103.0969 ENERGY: 4830 187.5289 355.1591 303.4490 15.3715 -2036.9743 12.8842 0.0000 0.0000 271.7434 -890.8383 104.3078 ENERGY: 4840 197.3472 351.2651 301.5911 16.1169 -2048.9109 19.7793 0.0000 0.0000 271.9709 -890.8403 104.3951 ENERGY: 4850 185.1107 358.8949 298.5568 20.0673 -2047.8511 25.4367 0.0000 0.0000 268.8159 -890.9689 103.1841 ENERGY: 4860 177.1918 363.1949 298.9775 17.2914 -2041.9961 15.8317 0.0000 0.0000 278.3623 -891.1466 106.8484 ENERGY: 4870 179.3469 355.9844 296.0176 15.8965 -2032.6637 17.8967 0.0000 0.0000 276.5806 -890.9409 106.1645 ENERGY: 4880 173.7541 363.1424 295.0751 17.3728 -2029.2201 11.0336 0.0000 0.0000 278.1457 -890.6965 106.7653 ENERGY: 4890 174.3602 347.7878 296.9207 16.7471 -2021.8864 16.9166 0.0000 0.0000 278.4042 -890.7497 106.8645 TIMING: 4900 CPU: 67.3927, 0.0126483/step Wall: 67.3927, 0.0126483/step, 0.000351341 hours remaining, 49791 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4900 182.3416 346.1363 298.3242 14.1927 -2019.6658 13.2342 0.0000 0.0000 274.4700 -890.9668 105.3544 ENERGY: 4910 189.3689 343.8124 295.0562 18.6518 -2026.4639 9.0000 0.0000 0.0000 279.5659 -891.0086 107.3104 ENERGY: 4920 186.6546 341.2786 300.4476 18.3894 -2031.7546 14.1813 0.0000 0.0000 280.0243 -890.7787 107.4864 ENERGY: 4930 179.9452 364.1301 301.9958 14.8523 -2041.1245 19.4967 0.0000 0.0000 270.0831 -890.6212 103.6705 ENERGY: 4940 177.9801 348.1328 303.5357 15.2198 -2024.6073 12.6765 0.0000 0.0000 276.2302 -890.8323 106.0300 ENERGY: 4950 182.0726 346.2679 307.0778 18.4616 -2028.2725 6.7028 0.0000 0.0000 276.5956 -891.0942 106.1703 ENERGY: 4960 185.4632 337.6954 309.2014 18.0167 -2036.0787 19.2429 0.0000 0.0000 275.3308 -891.1284 105.6848 ENERGY: 4970 185.8243 347.9909 309.4962 17.3022 -2043.9796 17.2627 0.0000 0.0000 275.1941 -890.9093 105.6323 ENERGY: 4980 180.7438 341.4999 305.2546 14.2786 -2023.6080 9.9520 0.0000 0.0000 281.0479 -890.8311 107.8793 ENERGY: 4990 178.4920 354.2072 299.8077 16.3048 -2026.6726 8.7212 0.0000 0.0000 278.2520 -890.8877 106.8061 REASSIGNING VELOCITIES AT STEP 5000 TO 150 KELVIN. TIMING: 5000 CPU: 68.6632, 0.0127057/step Wall: 68.6632, 0.0127057/step, 0 hours remaining, 49799 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 5000 191.9777 349.7346 303.0193 17.5043 -2036.5851 11.9233 0.0000 0.0000 393.0826 -769.3433 150.8834 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: 68.717796 CPUTime: 68.717819 Memory: 49799 kB