Started VMI on node cn477(5) Info: Removing unused proxy 4 on Pe(7). Info: Removing unused proxy 3 on Pe(15). 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 cn475(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 16 cn475 jphillip Info: Running on 16 processors. Info: 50327 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 50551 kB of memory in use. Info: Entering startup phase 1 with 50551 kB of memory in use. Info: Entering startup phase 2 with 51359 kB of memory in use. Info: Entering startup phase 3 with 51359 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 51359 kB of memory in use. Info: Entering startup phase 5 with 51359 kB of memory in use. Info: Entering startup phase 6 with 51359 kB of memory in use. Info: Entering startup phase 7 with 51359 kB of memory in use. Warning: NONZERO IMPRECISION IN COULOMB TABLE: 3.30872e-24 0 Info: Entering startup phase 8 with 51359 kB of memory in use. Info: Finished startup with 51663 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=1.19982 max=0.612269 avg=0.5103 Info: Refinement at overLoad=1.02 Info: min = 0.468134 processor 9 Info: max = 0.559991 processor 1 Info: total = 8.1648 average = 0.5103 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=1.2 Info: min = 0.468134 processor 9 Info: max = 0.559991 processor 1 Info: total = 8.1648 average = 0.5103 Info: Testing curOverload 9=1.11 [min,max]=0, 18 Info: Refinement at overLoad=1.11 Info: min = 0.468134 processor 9 Info: max = 0.559991 processor 1 Info: total = 8.1648 average = 0.5103 Info: Testing curOverload 4=1.06 [min,max]=0, 9 Info: Refinement at overLoad=1.06 Info: min = 0.468134 processor 9 Info: max = 0.559991 processor 1 Info: total = 8.1648 average = 0.5103 Info: Refine: No solution found for overLoad = 1.06 Info: Testing curOverload 6=1.08 [min,max]=4, 9 Info: Refinement at overLoad=1.08 Info: min = 0.468134 processor 9 Info: max = 0.559991 processor 1 Info: total = 8.1648 average = 0.5103 Info: Refine: No solution found for overLoad = 1.08 Info: Testing curOverload 7=1.09 [min,max]=6, 9 Info: Refinement at overLoad=1.09 Info: min = 0.468134 processor 9 Info: max = 0.559991 processor 1 Info: total = 8.1648 average = 0.5103 Info: Refine: No solution found for overLoad = 1.09 Info: Testing curOverload 8=1.1 [min,max]=7, 9 Info: Refinement at overLoad=1.1 Info: min = 0.468134 processor 9 Info: max = 0.559991 processor 1 Info: total = 8.1648 average = 0.5103 Alg7 finish time: 0.001907. Info: Initial time: 16 CPUs 0.0193662 s/step 0.224146 days/ns 51663 kB memory TIMING: 100 CPU: 5.58999, 0.0194779/step Wall: 5.58999, 0.0194779/step, 0.0265115 hours remaining, 51663 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 14=1.16 dCurOverload=1.15218 max=0.692891 avg=0.601375 Info: Refinement at overLoad=1.02 Info: min = 0.572588 processor 3 Info: max = 0.612726 processor 12 Info: total = 9.622 average = 0.601375 TIMING: 200 CPU: 6.38107, 0.00791083/step Wall: 6.38107, 0.00791083/step, 0.0105478 hours remaining, 51663 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: 16 CPUs 0.00785611 s/step 0.0909272 days/ns 51663 kB memory TIMING: 300 CPU: 7.16685, 0.00785777/step Wall: 7.16684, 0.00785777/step, 0.0102588 hours remaining, 51663 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: 7.97758, 0.00810732/step Wall: 7.97758, 0.00810733/step, 0.0103594 hours remaining, 51663 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: 16 CPUs 0.00794671 s/step 0.0919758 days/ns 51663 kB memory TIMING: 500 CPU: 8.77237, 0.00794793/step Wall: 8.77237, 0.00794792/step, 0.0099349 hours remaining, 51663 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: 9.57133, 0.00798959/step Wall: 9.57133, 0.00798959/step, 0.00976505 hours remaining, 51663 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: 10.4012, 0.00829909/step Wall: 10.4012, 0.00829909/step, 0.0099128 hours remaining, 51663 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: 11.2271, 0.00825825/step Wall: 11.2271, 0.00825825/step, 0.00963463 hours remaining, 51663 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: 12.0366, 0.00809574/step Wall: 12.0366, 0.00809575/step, 0.00922016 hours remaining, 51663 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: 12.8358, 0.00799158/step Wall: 12.8358, 0.00799157/step, 0.00887952 hours remaining, 51663 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: 13.6415, 0.00805685/step Wall: 13.6415, 0.00805685/step, 0.00872825 hours remaining, 51663 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: 14.4538, 0.00812357/step Wall: 14.4538, 0.00812357/step, 0.00857488 hours remaining, 51663 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: 15.256, 0.00802144/step Wall: 15.256, 0.00802144/step, 0.00824426 hours remaining, 51663 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: 16.0835, 0.00827483/step Wall: 16.0835, 0.00827484/step, 0.00827484 hours remaining, 51663 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: 16.9005, 0.00817071/step Wall: 16.9005, 0.00817071/step, 0.00794375 hours remaining, 51663 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: 17.7409, 0.00840408/step Wall: 17.7409, 0.00840407/step, 0.00793718 hours remaining, 51663 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: 18.5943, 0.00853325/step Wall: 18.5943, 0.00853326/step, 0.00782216 hours remaining, 51663 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: 19.4273, 0.00833009/step Wall: 19.4273, 0.00832996/step, 0.00740441 hours remaining, 51663 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: 20.2592, 0.00831964/step Wall: 20.2592, 0.00831976/step, 0.00716424 hours remaining, 51663 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: 21.0981, 0.00838872/step Wall: 21.0981, 0.00838872/step, 0.0069906 hours remaining, 51663 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 136.2097 310.4683 289.3354 13.1802 -2005.1999 3.8354 0.0000 0.0000 147.9858 -1104.1853 56.8038 ENERGY: 2020 149.5785 297.5288 292.8538 12.8509 -2007.4845 4.8370 0.0000 0.0000 146.5153 -1103.3203 56.2394 ENERGY: 2030 144.3483 313.9698 285.5650 12.0630 -2010.6864 1.4930 0.0000 0.0000 149.8245 -1103.4227 57.5096 ENERGY: 2040 141.8509 305.9356 282.7521 10.9562 -2008.4418 2.1980 0.0000 0.0000 160.6906 -1104.0583 61.6806 ENERGY: 2050 136.5532 302.6840 286.9653 11.3250 -2001.7119 1.6473 0.0000 0.0000 158.5158 -1104.0214 60.8457 ENERGY: 2060 148.2481 303.6297 282.9033 13.2116 -2011.4390 2.0331 0.0000 0.0000 157.9748 -1103.4384 60.6381 ENERGY: 2070 142.6051 311.5132 280.4062 12.3610 -2013.1136 7.4839 0.0000 0.0000 155.4151 -1103.3291 59.6556 ENERGY: 2080 129.5941 302.0928 283.5228 11.5711 -2007.9534 18.4813 0.0000 0.0000 158.8925 -1103.7987 60.9903 ENERGY: 2090 131.0730 306.1463 285.6859 12.5504 -2013.3167 13.0763 0.0000 0.0000 160.8611 -1103.9237 61.7460 TIMING: 2100 CPU: 21.9283, 0.00830147/step Wall: 21.9283, 0.00830147/step, 0.00668729 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2100 137.0438 306.3650 284.3841 11.9001 -2004.1430 8.7364 0.0000 0.0000 152.2190 -1103.4945 58.4287 ENERGY: 2110 139.0627 310.6308 280.4994 12.4052 -2003.7395 7.0679 0.0000 0.0000 150.9032 -1103.1703 57.9237 ENERGY: 2120 148.6809 298.1621 281.7669 12.2839 -2000.6357 3.0182 0.0000 0.0000 153.4772 -1103.2466 58.9117 ENERGY: 2130 145.1638 310.6730 283.1274 11.1683 -2012.1903 2.7586 0.0000 0.0000 155.7675 -1103.5316 59.7908 ENERGY: 2140 141.2481 305.9956 282.5342 12.8065 -2004.3915 1.3932 0.0000 0.0000 156.6990 -1103.7149 60.1484 ENERGY: 2150 135.4564 305.5605 284.4715 13.5002 -1999.3360 -2.3650 0.0000 0.0000 159.0672 -1103.6452 61.0574 ENERGY: 2160 142.8122 312.2622 285.6436 12.8371 -2007.5062 -4.9543 0.0000 0.0000 155.5523 -1103.3530 59.7082 ENERGY: 2170 151.6931 310.0736 288.7614 11.4091 -2011.1089 -4.9962 0.0000 0.0000 150.9978 -1103.1701 57.9600 ENERGY: 2180 148.4566 304.2634 286.0939 13.4789 -2009.0893 1.4424 0.0000 0.0000 152.0900 -1103.2640 58.3792 ENERGY: 2190 137.2076 304.2282 279.8758 12.7059 -2009.6773 10.0118 0.0000 0.0000 162.2298 -1103.4181 62.2714 TIMING: 2200 CPU: 22.7668, 0.00838544/step Wall: 22.7668, 0.00838545/step, 0.00652202 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2200 146.1940 305.1162 278.8170 12.5442 -2013.6000 10.0743 0.0000 0.0000 157.4426 -1103.4118 60.4338 ENERGY: 2210 140.9836 297.3608 277.1465 13.1068 -2007.8883 14.4366 0.0000 0.0000 161.3341 -1103.5199 61.9276 ENERGY: 2220 138.7563 308.4294 276.7553 12.2113 -2007.8503 10.4600 0.0000 0.0000 157.6010 -1103.6371 60.4946 ENERGY: 2230 140.7079 311.8094 278.7506 12.9386 -2014.4355 6.2132 0.0000 0.0000 160.3785 -1103.6373 61.5607 ENERGY: 2240 141.7659 311.2330 281.7089 12.5440 -2003.5509 0.3874 0.0000 0.0000 152.4801 -1103.4316 58.5290 ENERGY: 2250 140.2076 310.2376 282.0805 12.1783 -1999.5705 -2.8677 0.0000 0.0000 154.2080 -1103.5262 59.1922 ENERGY: 2260 137.2625 309.9054 281.1414 11.5222 -1996.4817 -6.2644 0.0000 0.0000 159.1483 -1103.7662 61.0885 ENERGY: 2270 140.3959 310.5777 281.3356 13.8877 -2003.2588 -7.5148 0.0000 0.0000 160.9109 -1103.6658 61.7651 ENERGY: 2280 141.1063 320.7132 279.0337 12.6042 -2009.8438 -4.7197 0.0000 0.0000 157.5822 -1103.5239 60.4874 ENERGY: 2290 140.1385 310.3230 278.9779 12.2931 -2012.6630 4.6955 0.0000 0.0000 162.3721 -1103.8630 62.3260 TIMING: 2300 CPU: 23.602, 0.00835174/step Wall: 23.602, 0.00835174/step, 0.0062638 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2300 139.3571 302.0759 280.8047 12.0572 -2015.3634 11.7387 0.0000 0.0000 165.1324 -1104.1974 63.3855 ENERGY: 2310 139.8440 312.5452 280.2253 13.3383 -2014.8889 4.3116 0.0000 0.0000 160.6778 -1103.9467 61.6756 ENERGY: 2320 142.1166 315.2664 277.8422 12.8771 -2010.3542 5.2071 0.0000 0.0000 153.5479 -1103.4969 58.9389 ENERGY: 2330 145.8261 308.6057 278.8436 12.4057 -2008.9272 5.6068 0.0000 0.0000 154.1059 -1103.5334 59.1530 ENERGY: 2340 141.4169 296.8280 281.0307 12.7965 -2004.2772 4.0972 0.0000 0.0000 164.1399 -1103.9680 63.0045 ENERGY: 2350 137.0041 299.3332 284.3177 12.7391 -2005.6459 3.3138 0.0000 0.0000 164.9089 -1104.0292 63.2997 ENERGY: 2360 140.3887 311.3205 283.6665 11.5408 -2007.7442 -1.4607 0.0000 0.0000 158.6602 -1103.6282 60.9012 ENERGY: 2370 140.4612 299.4682 282.3252 13.3705 -2005.0121 7.5235 0.0000 0.0000 158.3754 -1103.4881 60.7919 ENERGY: 2380 142.1254 289.2573 287.0953 14.7002 -2005.4914 7.3183 0.0000 0.0000 161.2749 -1103.7200 61.9048 ENERGY: 2390 139.0920 302.8490 288.0580 12.8558 -2015.5052 9.7359 0.0000 0.0000 159.1585 -1103.7561 61.0924 TIMING: 2400 CPU: 24.4345, 0.00832488/step Wall: 24.4345, 0.00832487/step, 0.00601241 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2400 134.6375 315.4876 289.1811 10.7709 -2020.1302 8.7666 0.0000 0.0000 157.7757 -1103.5109 60.5617 ENERGY: 2410 143.8317 299.6574 286.9878 12.0546 -2017.9295 12.3671 0.0000 0.0000 159.6438 -1103.3871 61.2787 ENERGY: 2420 150.6350 299.0054 287.5004 14.5591 -2023.7677 12.1613 0.0000 0.0000 156.4033 -1103.5033 60.0349 ENERGY: 2430 133.7007 301.0676 285.9165 13.0299 -2013.3723 15.8397 0.0000 0.0000 160.1544 -1103.6634 61.4747 ENERGY: 2440 134.0245 303.1192 286.3979 13.0641 -2009.0632 11.2134 0.0000 0.0000 157.6329 -1103.6111 60.5069 ENERGY: 2450 140.5623 299.5719 284.1768 11.3850 -2002.5636 7.6690 0.0000 0.0000 155.6823 -1103.5163 59.7581 ENERGY: 2460 142.1862 298.5841 281.7372 12.7312 -2009.9298 14.0102 0.0000 0.0000 157.1851 -1103.4958 60.3350 ENERGY: 2470 143.2829 294.1473 281.6825 15.5793 -2008.9435 19.2181 0.0000 0.0000 151.6234 -1103.4100 58.2001 ENERGY: 2480 139.2732 303.0591 280.8292 14.6064 -2008.8991 14.1743 0.0000 0.0000 153.6122 -1103.3446 58.9635 ENERGY: 2490 138.0405 306.2925 284.8271 13.7750 -2006.8741 6.6041 0.0000 0.0000 153.9731 -1103.3618 59.1021 TIMING: 2500 CPU: 25.2633, 0.00828844/step Wall: 25.2633, 0.00828844/step, 0.00575586 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2500 141.0535 293.4527 283.5623 12.0750 -2004.6893 10.2006 0.0000 0.0000 160.8199 -1103.5253 61.7302 ENERGY: 2510 140.5498 306.6661 282.0061 14.0330 -2009.4737 3.4404 0.0000 0.0000 159.1409 -1103.6374 61.0857 ENERGY: 2520 152.3955 305.7148 283.7181 16.0103 -2011.2285 -2.3668 0.0000 0.0000 152.2089 -1103.5478 58.4249 ENERGY: 2530 146.0090 315.6586 284.6787 11.8738 -2012.4188 -2.9110 0.0000 0.0000 153.6953 -1103.4145 58.9954 ENERGY: 2540 147.5540 310.7868 286.1202 11.1868 -2007.6979 -5.0493 0.0000 0.0000 153.7411 -1103.3582 59.0130 ENERGY: 2550 152.3796 305.3864 286.1267 12.9307 -2014.4819 -3.2756 0.0000 0.0000 157.4066 -1103.5275 60.4200 ENERGY: 2560 146.1462 302.8413 286.8349 15.7992 -2010.1450 -3.1865 0.0000 0.0000 158.0426 -1103.6674 60.6641 ENERGY: 2570 143.6436 304.6406 283.0383 13.5453 -2000.6377 -8.0205 0.0000 0.0000 160.1836 -1103.6067 61.4859 ENERGY: 2580 145.8621 308.9433 282.4069 10.7934 -2000.8524 -6.0885 0.0000 0.0000 155.4649 -1103.4703 59.6747 ENERGY: 2590 142.3099 310.8755 282.2744 12.7410 -2004.5547 -3.2287 0.0000 0.0000 156.0184 -1103.5643 59.8871 TIMING: 2600 CPU: 26.0959, 0.00832618/step Wall: 26.0959, 0.00832618/step, 0.00555079 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2600 144.9220 297.0904 277.9479 13.7494 -2005.8000 5.1573 0.0000 0.0000 163.0678 -1103.8653 62.5930 ENERGY: 2610 142.5728 307.9762 276.0640 13.3565 -2010.8575 5.6158 0.0000 0.0000 161.3610 -1103.9113 61.9379 ENERGY: 2620 147.5860 309.8502 281.5178 12.1062 -2014.4037 2.5323 0.0000 0.0000 157.1952 -1103.6160 60.3389 ENERGY: 2630 149.2604 306.1453 282.0781 12.6971 -2014.5696 3.9995 0.0000 0.0000 156.8494 -1103.5398 60.2061 ENERGY: 2640 130.4403 308.8017 282.5881 12.7889 -2000.7533 3.1410 0.0000 0.0000 159.1454 -1103.8479 61.0874 ENERGY: 2650 139.6489 302.7621 280.3297 12.8936 -1998.1311 0.6019 0.0000 0.0000 157.8955 -1103.9992 60.6077 ENERGY: 2660 142.9839 291.4847 277.3689 12.5550 -1985.6311 -2.4776 0.0000 0.0000 159.9843 -1103.7318 61.4094 ENERGY: 2670 137.8217 303.5249 276.0086 11.9724 -1992.2843 8.3874 0.0000 0.0000 151.2019 -1103.3674 58.0383 ENERGY: 2680 141.3380 306.4514 277.9568 11.1360 -1999.1062 3.3795 0.0000 0.0000 155.3670 -1103.4774 59.6371 ENERGY: 2690 142.6364 305.6970 279.0353 12.5553 -1997.5391 3.4460 0.0000 0.0000 150.5233 -1103.6458 57.7779 TIMING: 2700 CPU: 26.8996, 0.00803709/step Wall: 26.8996, 0.0080371/step, 0.00513481 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2700 137.9571 297.3870 280.2634 12.1625 -1998.8288 9.6819 0.0000 0.0000 157.6976 -1103.6794 60.5317 ENERGY: 2710 140.4012 300.6823 280.0835 13.4242 -2002.8568 8.8783 0.0000 0.0000 155.8337 -1103.5535 59.8162 ENERGY: 2720 139.8475 302.0950 279.8966 13.1452 -2000.8161 6.6937 0.0000 0.0000 155.6311 -1103.5070 59.7385 ENERGY: 2730 135.1760 304.2737 282.8625 13.3238 -2004.8104 7.0134 0.0000 0.0000 158.6222 -1103.5388 60.8866 ENERGY: 2740 144.5005 300.3481 284.6066 13.0575 -2000.3827 -3.9959 0.0000 0.0000 158.2652 -1103.6007 60.7496 ENERGY: 2750 140.6457 303.4587 284.6123 12.7532 -1999.5904 0.0854 0.0000 0.0000 154.3672 -1103.6681 59.2533 ENERGY: 2760 143.5727 297.9407 286.6959 11.4249 -1997.8200 -0.0599 0.0000 0.0000 154.5924 -1103.6533 59.3397 ENERGY: 2770 142.2841 303.4978 285.6045 12.2260 -2002.9607 -1.5479 0.0000 0.0000 157.3809 -1103.5153 60.4101 ENERGY: 2780 140.1909 296.1853 286.9764 14.6676 -1995.9844 -0.7354 0.0000 0.0000 155.3085 -1103.3911 59.6146 ENERGY: 2790 136.0582 301.0527 285.2394 13.2558 -1998.6704 1.3546 0.0000 0.0000 158.2355 -1103.4743 60.7381 TIMING: 2800 CPU: 27.6991, 0.00799508/step Wall: 27.6991, 0.00799508/step, 0.00488588 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2800 137.4426 300.4679 281.1574 12.6852 -1997.0107 3.9562 0.0000 0.0000 157.6985 -1103.6030 60.5320 ENERGY: 2810 138.4440 298.5673 281.5978 12.7230 -1992.9837 3.5200 0.0000 0.0000 154.6155 -1103.5160 59.3487 ENERGY: 2820 141.5738 292.6354 286.1970 14.3447 -1993.1351 -1.5837 0.0000 0.0000 156.5847 -1103.3832 60.1045 ENERGY: 2830 140.0453 291.5235 289.8239 12.3414 -1992.4520 -9.1885 0.0000 0.0000 164.4434 -1103.4630 63.1210 ENERGY: 2840 140.1001 285.9472 293.0012 14.2136 -1993.8795 -2.4143 0.0000 0.0000 159.4524 -1103.5793 61.2053 ENERGY: 2850 139.1525 292.7484 293.8706 12.9039 -2004.3714 0.3469 0.0000 0.0000 161.6241 -1103.7250 62.0389 ENERGY: 2860 139.4815 302.3824 290.1702 13.0203 -2014.6768 2.6599 0.0000 0.0000 163.2282 -1103.7342 62.6546 ENERGY: 2870 136.5495 299.8801 290.9850 15.0157 -2015.8479 5.0307 0.0000 0.0000 164.7981 -1103.5889 63.2572 ENERGY: 2880 136.0939 301.0455 290.3108 13.6713 -2010.7915 6.4318 0.0000 0.0000 159.7558 -1103.4825 61.3217 ENERGY: 2890 137.8222 304.1997 290.4140 11.9764 -2017.5864 6.9266 0.0000 0.0000 162.5636 -1103.6840 62.3995 TIMING: 2900 CPU: 28.5011, 0.0080199/step Wall: 28.5011, 0.00801989/step, 0.00467827 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2900 139.4803 304.0715 290.2632 12.2304 -2018.6287 3.3855 0.0000 0.0000 165.2488 -1103.9491 63.4302 ENERGY: 2910 134.2116 305.3964 286.8399 14.3496 -2018.5581 8.1022 0.0000 0.0000 165.7855 -1103.8729 63.6362 ENERGY: 2920 150.6970 298.6698 286.4910 14.3418 -2020.9052 6.7838 0.0000 0.0000 160.3415 -1103.5804 61.5465 ENERGY: 2930 149.8446 297.7119 287.3941 13.2113 -2022.8303 11.9842 0.0000 0.0000 159.1061 -1103.5780 61.0724 ENERGY: 2940 134.4637 311.0150 285.8337 11.7349 -2023.9402 14.6456 0.0000 0.0000 162.3510 -1103.8962 62.3179 ENERGY: 2950 135.6621 298.4730 284.7356 12.8639 -2018.3649 15.0077 0.0000 0.0000 167.5846 -1104.0380 64.3268 ENERGY: 2960 144.5032 304.2264 284.3450 15.6971 -2023.6964 13.0952 0.0000 0.0000 158.1246 -1103.7049 60.6956 ENERGY: 2970 145.1753 294.7412 283.6369 11.9752 -2014.2385 20.2347 0.0000 0.0000 155.0191 -1103.4560 59.5036 ENERGY: 2980 142.9338 297.6158 286.1227 11.4468 -2009.8251 10.8718 0.0000 0.0000 157.2837 -1103.5506 60.3728 ENERGY: 2990 141.5873 295.0367 285.9482 12.2454 -2012.6000 15.0765 0.0000 0.0000 158.9811 -1103.7248 61.0243 REASSIGNING VELOCITIES AT STEP 3000 TO 100 KELVIN. TIMING: 3000 CPU: 29.3102, 0.00809099/step Wall: 29.3102, 0.00809099/step, 0.00449499 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3000 144.5684 296.0186 282.7091 13.2273 -2021.8275 16.3546 0.0000 0.0000 270.7130 -998.2365 103.9123 WRITING COORDINATES TO DCD FILE AT STEP 3000 ENERGY: 3010 156.3474 323.7752 287.9589 16.1726 -2015.8660 18.8397 0.0000 0.0000 215.4156 -997.3566 82.6866 ENERGY: 3020 167.5190 342.7730 287.1048 12.5444 -2028.7868 18.6355 0.0000 0.0000 203.8628 -996.3472 78.2520 ENERGY: 3030 173.2883 332.4389 284.9973 13.5759 -2030.9257 28.6653 0.0000 0.0000 201.5226 -996.4375 77.3538 ENERGY: 3040 157.9575 327.7454 284.6524 13.3181 -2021.8686 21.3266 0.0000 0.0000 219.5961 -997.2724 84.2912 ENERGY: 3050 157.7357 320.6591 285.5864 13.9840 -2021.3918 16.5821 0.0000 0.0000 229.4137 -997.4309 88.0596 ENERGY: 3060 166.3393 336.5178 288.3504 14.7432 -2026.4153 7.3697 0.0000 0.0000 216.3787 -996.7163 83.0562 ENERGY: 3070 170.3667 331.2592 288.1739 13.1470 -2024.6076 15.9261 0.0000 0.0000 209.2582 -996.4764 80.3230 ENERGY: 3080 158.8568 328.2574 290.7097 14.1167 -2022.6499 11.7011 0.0000 0.0000 221.9302 -997.0782 85.1871 ENERGY: 3090 159.6845 338.9403 292.1219 16.5500 -2026.2318 0.3248 0.0000 0.0000 221.2493 -997.3611 84.9258 TIMING: 3100 CPU: 30.1208, 0.00810609/step Wall: 30.1208, 0.00810609/step, 0.00427821 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3100 171.5653 329.6702 292.7680 12.9819 -2025.0525 8.5377 0.0000 0.0000 212.6282 -996.9013 81.6166 ENERGY: 3110 165.1181 338.8365 290.0407 12.7039 -2031.7253 17.4369 0.0000 0.0000 211.2172 -996.3720 81.0750 ENERGY: 3120 175.4236 335.9809 294.1428 17.0464 -2031.5602 11.8109 0.0000 0.0000 200.7497 -996.4058 77.0571 ENERGY: 3130 166.0060 330.4763 293.1056 15.6144 -2035.1007 14.2569 0.0000 0.0000 218.6919 -996.9496 83.9442 ENERGY: 3140 155.2808 342.7801 292.4550 12.6265 -2021.4713 9.2941 0.0000 0.0000 212.1523 -996.8825 81.4339 ENERGY: 3150 169.0157 338.2670 291.6088 13.7663 -2029.1666 10.0997 0.0000 0.0000 209.9104 -996.4987 80.5734 ENERGY: 3160 171.1963 329.4808 295.3424 17.4794 -2024.3181 5.1745 0.0000 0.0000 209.1455 -996.4992 80.2798 ENERGY: 3170 169.6204 336.4528 293.8094 15.0630 -2017.6074 -2.6802 0.0000 0.0000 208.6737 -996.6683 80.0987 ENERGY: 3180 173.5967 334.1510 292.1391 14.4002 -2016.1748 3.0067 0.0000 0.0000 202.3302 -996.5509 77.6638 ENERGY: 3190 175.6685 333.8666 289.6021 12.2211 -2023.0914 9.1514 0.0000 0.0000 206.2550 -996.3266 79.1703 TIMING: 3200 CPU: 30.924, 0.00803134/step Wall: 30.924, 0.00803134/step, 0.00401567 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3200 170.8258 335.1452 291.2300 13.0928 -2025.9761 12.6663 0.0000 0.0000 206.6874 -996.3287 79.3363 ENERGY: 3210 163.9521 337.1611 290.5313 14.9347 -2028.0255 8.9102 0.0000 0.0000 215.8663 -996.6699 82.8595 ENERGY: 3220 158.6302 328.1958 288.4077 15.1377 -2020.4751 15.5743 0.0000 0.0000 217.7500 -996.7794 83.5826 ENERGY: 3230 166.4080 325.7779 285.3416 12.4949 -2021.9990 20.3998 0.0000 0.0000 215.0340 -996.5428 82.5401 ENERGY: 3240 160.8342 335.9535 285.5820 13.3451 -2019.5543 17.0256 0.0000 0.0000 210.3866 -996.4274 80.7562 ENERGY: 3250 161.2752 348.4087 283.1020 13.5825 -2023.2439 13.8910 0.0000 0.0000 206.4047 -996.5798 79.2277 ENERGY: 3260 166.0075 332.1472 284.1403 16.4129 -2022.6361 12.8860 0.0000 0.0000 214.3244 -996.7176 82.2677 ENERGY: 3270 176.3861 327.1599 280.6445 14.8080 -2021.7449 11.1159 0.0000 0.0000 215.0633 -996.5673 82.5513 ENERGY: 3280 175.9028 338.0033 278.1811 12.3116 -2030.7767 18.8172 0.0000 0.0000 211.2190 -996.3415 81.0757 ENERGY: 3290 170.2072 339.7718 280.9347 11.7114 -2021.3813 14.4025 0.0000 0.0000 207.8666 -996.4872 79.7889 TIMING: 3300 CPU: 31.7308, 0.00806791/step Wall: 31.7308, 0.00806791/step, 0.00380985 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3300 162.4518 327.8176 279.8117 16.0121 -2013.6204 17.0700 0.0000 0.0000 213.6454 -996.8117 82.0071 ENERGY: 3310 169.9147 340.9562 277.4654 15.3413 -2016.1041 14.5046 0.0000 0.0000 201.2065 -996.7153 77.2324 ENERGY: 3320 161.4723 339.5126 279.2185 13.5205 -2013.5555 11.1241 0.0000 0.0000 212.1652 -996.5422 81.4389 ENERGY: 3330 160.9020 330.6818 282.6785 15.0863 -2005.4302 11.9098 0.0000 0.0000 207.7102 -996.4616 79.7289 ENERGY: 3340 161.7179 324.9982 278.8225 13.1267 -2003.4361 10.7365 0.0000 0.0000 217.2006 -996.8338 83.3717 ENERGY: 3350 162.4052 325.3727 281.0072 14.2965 -2008.2780 10.1704 0.0000 0.0000 218.0111 -997.0149 83.6828 ENERGY: 3360 164.3029 334.7596 290.0026 16.6897 -2009.2055 2.5568 0.0000 0.0000 204.0577 -996.8361 78.3269 ENERGY: 3370 170.5408 325.1676 290.0129 13.3812 -2017.9848 10.1861 0.0000 0.0000 211.9127 -996.7835 81.3420 ENERGY: 3380 164.7425 340.2120 286.1130 10.7859 -2022.4602 11.6970 0.0000 0.0000 212.0495 -996.8602 81.3945 ENERGY: 3390 159.8409 336.7838 287.4296 16.3854 -2023.5641 9.5193 0.0000 0.0000 216.6725 -996.9325 83.1690 TIMING: 3400 CPU: 32.5508, 0.00820063/step Wall: 32.5508, 0.00820063/step, 0.00364472 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3400 170.4600 326.5312 291.6570 17.9544 -2019.9418 0.0721 0.0000 0.0000 216.4388 -996.8283 83.0793 ENERGY: 3410 171.6290 329.4218 292.2705 13.0533 -2019.3072 3.5823 0.0000 0.0000 212.5936 -996.7567 81.6033 ENERGY: 3420 163.4582 332.3281 293.7803 11.7442 -2016.6717 7.6789 0.0000 0.0000 210.8771 -996.8050 80.9445 ENERGY: 3430 162.6492 337.9062 292.0289 14.6165 -2024.1865 7.7173 0.0000 0.0000 212.4060 -996.8625 81.5313 ENERGY: 3440 167.1790 339.9167 292.7799 16.3375 -2027.2792 5.5124 0.0000 0.0000 208.7936 -996.7601 80.1447 ENERGY: 3450 167.8569 338.9155 293.5441 12.8255 -2038.8454 15.9808 0.0000 0.0000 212.9163 -996.8063 81.7272 ENERGY: 3460 156.7446 338.7973 297.0352 16.1706 -2029.7470 8.3383 0.0000 0.0000 215.6723 -996.9886 82.7851 ENERGY: 3470 164.9289 338.8236 294.7383 14.7695 -2037.7215 9.7961 0.0000 0.0000 217.7547 -996.9103 83.5844 ENERGY: 3480 174.7754 338.2114 293.0744 14.8117 -2034.3873 5.6329 0.0000 0.0000 211.3174 -996.5641 81.1135 ENERGY: 3490 167.4527 338.4201 293.3652 14.4023 -2033.4641 8.3481 0.0000 0.0000 214.8493 -996.6262 82.4692 TIMING: 3500 CPU: 33.3487, 0.00797824/step Wall: 33.3487, 0.00797824/step, 0.00332427 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3500 165.5752 329.3545 298.1275 15.7839 -2033.2702 9.3549 0.0000 0.0000 218.0957 -996.9785 83.7153 ENERGY: 3510 164.1413 336.8383 296.6853 14.8781 -2031.5968 8.6136 0.0000 0.0000 213.4943 -996.9460 81.9491 ENERGY: 3520 162.8254 334.1767 290.2922 14.4102 -2031.3235 16.8311 0.0000 0.0000 216.1968 -996.5912 82.9864 ENERGY: 3530 165.2785 324.5430 294.3795 17.4801 -2033.4428 26.2254 0.0000 0.0000 209.0763 -996.4600 80.2532 ENERGY: 3540 157.9532 325.4421 298.8705 15.6509 -2039.2487 21.4542 0.0000 0.0000 223.0163 -996.8616 85.6040 ENERGY: 3550 153.7021 336.8124 300.0064 12.4230 -2037.4273 18.6432 0.0000 0.0000 218.7648 -997.0755 83.9721 ENERGY: 3560 163.6063 324.3048 301.0556 13.8061 -2040.1716 20.7494 0.0000 0.0000 219.6903 -996.9591 84.3274 ENERGY: 3570 166.1669 329.6300 297.8969 15.0284 -2036.8227 22.5015 0.0000 0.0000 208.9255 -996.6735 80.1953 ENERGY: 3580 172.8257 321.2966 297.4577 14.7388 -2040.4151 22.2760 0.0000 0.0000 215.1232 -996.6972 82.5743 ENERGY: 3590 163.0340 334.3424 297.3658 12.1379 -2035.6312 11.4165 0.0000 0.0000 220.5142 -996.8205 84.6436 TIMING: 3600 CPU: 34.1485, 0.00799805/step Wall: 34.1485, 0.00799805/step, 0.00311035 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3600 166.1565 341.7065 297.6943 12.7330 -2035.0568 8.2071 0.0000 0.0000 211.7964 -996.7629 81.2973 ENERGY: 3610 160.4949 329.8996 297.3228 13.2377 -2028.8635 19.4308 0.0000 0.0000 211.7502 -996.7275 81.2796 ENERGY: 3620 162.2301 334.3351 294.5220 13.5575 -2024.7310 11.5977 0.0000 0.0000 211.8481 -996.6404 81.3172 ENERGY: 3630 165.8616 327.2691 295.3706 15.0460 -2016.7007 5.8931 0.0000 0.0000 210.7263 -996.5340 80.8866 ENERGY: 3640 165.1824 334.5245 290.9711 14.7128 -2022.0946 6.9821 0.0000 0.0000 213.0202 -996.7014 81.7671 ENERGY: 3650 154.5055 335.0134 291.0065 14.2605 -2020.7021 11.8379 0.0000 0.0000 217.0864 -996.9920 83.3279 ENERGY: 3660 160.3761 332.4404 289.2273 13.7215 -2024.7030 14.4556 0.0000 0.0000 217.5838 -996.8983 83.5188 ENERGY: 3670 163.3716 331.2705 294.0918 17.1248 -2017.0553 2.0490 0.0000 0.0000 212.5740 -996.5736 81.5958 ENERGY: 3680 161.1126 337.4239 294.7660 14.4049 -2024.5914 3.1677 0.0000 0.0000 217.0950 -996.6212 83.3312 ENERGY: 3690 159.4160 324.9399 296.7283 12.9902 -2020.9739 11.5037 0.0000 0.0000 218.5161 -996.8796 83.8767 TIMING: 3700 CPU: 34.9426, 0.00794161/step Wall: 34.9426, 0.00794161/step, 0.0028678 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3700 160.6791 331.0565 299.8806 12.7742 -2026.6576 6.2666 0.0000 0.0000 219.1870 -996.8135 84.1342 ENERGY: 3710 166.9923 333.1079 297.6619 16.8703 -2029.2725 7.1122 0.0000 0.0000 211.0144 -996.5136 80.9971 ENERGY: 3720 161.8891 331.1467 294.3168 16.7004 -2021.7859 5.6699 0.0000 0.0000 215.4597 -996.6033 82.7035 ENERGY: 3730 155.5235 335.5189 291.9105 14.5670 -2023.3270 10.8351 0.0000 0.0000 218.0632 -996.9088 83.7028 ENERGY: 3740 162.2843 324.5193 287.2619 13.7874 -2019.1123 15.1970 0.0000 0.0000 219.1818 -996.8807 84.1322 ENERGY: 3750 164.5709 326.3611 289.0805 16.9200 -2024.7243 21.0311 0.0000 0.0000 210.2576 -996.5031 80.7067 ENERGY: 3760 165.6054 330.3810 289.5539 16.7834 -2034.7730 25.1851 0.0000 0.0000 210.8328 -996.4314 80.9274 ENERGY: 3770 165.2777 344.6213 288.0310 15.6120 -2042.3971 19.9429 0.0000 0.0000 212.2952 -996.6170 81.4888 ENERGY: 3780 152.2250 334.9481 288.6121 15.1923 -2020.5526 16.0660 0.0000 0.0000 216.8904 -996.6186 83.2527 ENERGY: 3790 161.0760 339.2682 288.8462 14.0237 -2028.2168 11.9688 0.0000 0.0000 216.6434 -996.3906 83.1578 TIMING: 3800 CPU: 35.7577, 0.00815127/step Wall: 35.7577, 0.00815127/step, 0.00271709 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3800 175.1951 343.6865 288.6134 14.6689 -2034.4491 8.7733 0.0000 0.0000 207.1734 -996.3384 79.5228 ENERGY: 3810 161.8778 341.1503 289.7272 15.2257 -2031.8482 8.1826 0.0000 0.0000 219.0387 -996.6459 84.0773 ENERGY: 3820 170.5122 329.1575 291.9076 14.3056 -2025.2587 6.9583 0.0000 0.0000 215.7777 -996.6399 82.8255 ENERGY: 3830 178.1852 342.7178 288.7846 12.7516 -2037.8468 0.8373 0.0000 0.0000 218.1261 -996.4442 83.7270 ENERGY: 3840 166.8423 343.2359 289.1910 14.5238 -2036.1487 8.1607 0.0000 0.0000 217.7100 -996.4850 83.5672 ENERGY: 3850 165.0774 335.2409 286.1470 16.4198 -2031.0842 11.8712 0.0000 0.0000 219.5590 -996.7689 84.2770 ENERGY: 3860 161.8187 345.0317 285.8230 14.9163 -2034.5339 6.3495 0.0000 0.0000 223.6158 -996.9788 85.8342 ENERGY: 3870 164.9736 339.6555 285.6672 13.0926 -2032.5434 9.9145 0.0000 0.0000 222.4142 -996.8257 85.3729 ENERGY: 3880 170.2838 329.6714 287.8646 12.7536 -2022.9981 12.0971 0.0000 0.0000 213.7956 -996.5319 82.0647 ENERGY: 3890 158.3910 329.9253 289.0679 13.9777 -2022.5056 19.9647 0.0000 0.0000 214.6044 -996.5744 82.3752 TIMING: 3900 CPU: 36.5699, 0.00812109/step Wall: 36.5699, 0.00812109/step, 0.00248144 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3900 162.9103 334.9933 289.9074 16.6151 -2028.7465 10.9548 0.0000 0.0000 216.5694 -996.7962 83.1294 ENERGY: 3910 151.6402 330.7472 290.1703 17.5122 -2020.8006 9.0160 0.0000 0.0000 224.7232 -996.9914 86.2592 ENERGY: 3920 156.1400 326.9702 290.2521 13.1653 -2020.9747 20.7070 0.0000 0.0000 216.8853 -996.8547 83.2507 ENERGY: 3930 163.6814 337.1168 290.2597 13.5777 -2029.3065 14.3045 0.0000 0.0000 213.7125 -996.6539 82.0328 ENERGY: 3940 160.9098 335.6860 293.8453 15.4394 -2032.2853 14.0795 0.0000 0.0000 215.5404 -996.7848 82.7345 ENERGY: 3950 150.2625 340.7887 289.6358 13.6594 -2027.4789 8.6773 0.0000 0.0000 227.3669 -997.0882 87.2740 ENERGY: 3960 171.4990 345.1566 290.3335 13.0272 -2049.4013 13.1608 0.0000 0.0000 219.2426 -996.9816 84.1555 ENERGY: 3970 166.8008 348.2458 289.7759 15.6356 -2042.2396 8.2056 0.0000 0.0000 216.7896 -996.7864 83.2139 ENERGY: 3980 162.3652 336.8572 291.9983 13.1766 -2028.1333 8.5846 0.0000 0.0000 218.3885 -996.7629 83.8277 ENERGY: 3990 167.1104 347.9956 290.2316 14.1540 -2031.8292 1.8396 0.0000 0.0000 213.5942 -996.9037 81.9874 WRITING COORDINATES TO DCD FILE AT STEP 4000 REASSIGNING VELOCITIES AT STEP 4000 TO 125 KELVIN. TIMING: 4000 CPU: 37.388, 0.00818116/step Wall: 37.388, 0.00818117/step, 0.00227255 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4000 166.4338 334.7692 287.9549 13.4237 -2034.1212 3.4362 0.0000 0.0000 337.3568 -890.7467 129.4933 ENERGY: 4010 179.5305 367.7240 290.6981 15.3660 -2016.2277 -1.3052 0.0000 0.0000 274.4255 -889.7887 105.3373 ENERGY: 4020 188.3696 377.2837 295.7829 17.4729 -2024.4603 3.3628 0.0000 0.0000 253.3663 -888.8222 97.2538 ENERGY: 4030 185.2115 379.0758 298.1972 15.0531 -2040.1011 4.7796 0.0000 0.0000 268.7746 -889.0095 103.1682 ENERGY: 4040 190.2900 375.1118 300.0545 15.3201 -2041.7485 1.2925 0.0000 0.0000 270.0100 -889.6697 103.6424 ENERGY: 4050 180.5679 349.2060 299.4503 16.4030 -2033.7361 14.7765 0.0000 0.0000 283.5892 -889.7432 108.8547 ENERGY: 4060 179.8036 364.1973 300.2903 21.4587 -2035.6666 10.5571 0.0000 0.0000 270.2833 -889.0764 103.7473 ENERGY: 4070 184.1494 357.4666 300.2669 15.3554 -2039.8574 23.4327 0.0000 0.0000 270.2307 -888.9556 103.7271 ENERGY: 4080 177.5213 356.6243 302.3875 16.2637 -2036.9624 23.1374 0.0000 0.0000 271.5796 -889.4487 104.2449 ENERGY: 4090 174.0835 351.2394 303.9455 18.3998 -2034.5254 19.9828 0.0000 0.0000 277.3802 -889.4943 106.4715 TIMING: 4100 CPU: 38.2055, 0.00817557/step Wall: 38.2055, 0.00817557/step, 0.00204389 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4100 181.5577 366.5138 297.8973 16.7589 -2035.8117 17.1618 0.0000 0.0000 267.0424 -888.8801 102.5033 ENERGY: 4110 187.3185 362.5488 297.2154 14.2960 -2017.7313 2.3831 0.0000 0.0000 265.3182 -888.6514 101.8415 ENERGY: 4120 181.0432 367.5295 294.9223 16.4577 -2014.4017 0.8346 0.0000 0.0000 264.6848 -888.9296 101.5984 ENERGY: 4130 182.3097 373.9238 292.3454 16.4947 -2029.7722 1.7484 0.0000 0.0000 273.7735 -889.1768 105.0870 ENERGY: 4140 188.2519 365.4673 289.8468 14.1249 -2018.1155 1.3492 0.0000 0.0000 270.2030 -888.8725 103.7165 ENERGY: 4150 193.8548 361.2270 290.1277 16.5149 -2016.5878 1.6937 0.0000 0.0000 264.4071 -888.7626 101.4918 ENERGY: 4160 185.8752 366.3584 297.3340 15.7642 -2030.8472 2.5434 0.0000 0.0000 273.8722 -889.0998 105.1249 ENERGY: 4170 201.8708 365.5580 299.6510 15.5267 -2045.2683 6.9785 0.0000 0.0000 266.7417 -888.9415 102.3879 ENERGY: 4180 187.4823 367.1289 297.6132 18.0262 -2029.7711 15.3386 0.0000 0.0000 255.7608 -888.4211 98.1729 ENERGY: 4190 194.0875 356.0558 296.5794 15.8856 -2036.0955 14.2256 0.0000 0.0000 270.7071 -888.5546 103.9100 Info: Load balance cycle 3 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 21=1.23 dCurOverload=1.22896 max=0.753112 avg=0.612806 Info: Refinement at overLoad=1.02 Info: min = 0.589474 processor 14 Info: max = 0.632656 processor 1 Info: total = 9.8049 average = 0.612806 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=1.23 Info: min = 0.589474 processor 14 Info: max = 0.632656 processor 1 Info: total = 9.8049 average = 0.612806 Info: Testing curOverload 10=1.12 [min,max]=0, 21 Info: Refinement at overLoad=1.12 Info: min = 0.589474 processor 14 Info: max = 0.632656 processor 1 Info: total = 9.8049 average = 0.612806 Info: Testing curOverload 5=1.07 [min,max]=0, 10 Info: Refinement at overLoad=1.07 Info: min = 0.589474 processor 14 Info: max = 0.632656 processor 1 Info: total = 9.8049 average = 0.612806 Info: Testing curOverload 2=1.04 [min,max]=0, 5 Info: Refinement at overLoad=1.04 Info: min = 0.589474 processor 14 Info: max = 0.632656 processor 1 Info: total = 9.8049 average = 0.612806 Info: Testing curOverload 1=1.03 [min,max]=0, 2 Info: Refinement at overLoad=1.03 Info: min = 0.589474 processor 14 Info: max = 0.632656 processor 1 Info: total = 9.8049 average = 0.612806 Info: Refine: No solution found for overLoad = 1.03 TIMING: 4200 CPU: 39.0419, 0.00836348/step Wall: 39.0419, 0.00836347/step, 0.00185855 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4200 190.3583 355.3737 303.3892 15.1385 -2037.2022 13.3271 0.0000 0.0000 270.6110 -889.0044 103.8731 ENERGY: 4210 194.0204 357.1761 298.0889 12.5936 -2035.2936 11.5404 0.0000 0.0000 272.8679 -889.0061 104.7394 ENERGY: 4220 187.0029 360.5054 299.7558 18.2129 -2029.5034 11.8041 0.0000 0.0000 263.7724 -888.4498 101.2482 ENERGY: 4230 189.1478 357.1949 297.8120 16.8769 -2038.0144 19.8503 0.0000 0.0000 268.6689 -888.4635 103.1276 ENERGY: 4240 177.5434 359.3736 299.2248 15.3709 -2027.1693 15.1566 0.0000 0.0000 271.3866 -889.1134 104.1708 ENERGY: 4250 180.9200 358.7816 294.2436 13.4295 -2021.0174 6.0962 0.0000 0.0000 278.0482 -889.4983 106.7278 ENERGY: 4260 185.3456 342.0714 295.1106 14.5205 -2021.3109 15.6056 0.0000 0.0000 279.5030 -889.1542 107.2863 ENERGY: 4270 181.7458 338.7931 302.3277 17.8116 -2016.4845 13.3780 0.0000 0.0000 273.4951 -888.9332 104.9802 ENERGY: 4280 179.2567 354.9772 298.3734 17.6933 -2021.3378 2.1346 0.0000 0.0000 279.5754 -889.3273 107.3141 ENERGY: 4290 178.5698 364.6301 303.2813 16.1484 -2027.0973 0.4033 0.0000 0.0000 274.5517 -889.5126 105.3857 TIMING: 4300 CPU: 39.8375, 0.00795593/step Wall: 39.8375, 0.00795593/step, 0.00154699 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4300 181.6644 363.2349 299.1048 13.1163 -2021.1602 4.4571 0.0000 0.0000 270.4151 -889.1676 103.7979 ENERGY: 4310 188.3789 352.1681 299.6118 15.3463 -2022.9740 7.6111 0.0000 0.0000 270.9803 -888.8776 104.0149 ENERGY: 4320 197.5672 357.4958 301.8116 15.9866 -2029.6898 -2.9784 0.0000 0.0000 270.8289 -888.9780 103.9568 ENERGY: 4330 183.8873 344.1346 302.3559 16.1928 -2012.9185 2.0305 0.0000 0.0000 274.9769 -889.3405 105.5489 ENERGY: 4340 175.4742 353.4537 291.2955 13.3664 -2017.8650 14.8926 0.0000 0.0000 279.9111 -889.4715 107.4429 ENERGY: 4350 177.2662 352.6713 294.7589 16.9174 -2016.2423 12.9564 0.0000 0.0000 272.3458 -889.3262 104.5390 ENERGY: 4360 180.1864 358.7742 294.8165 17.3383 -2030.5308 15.8821 0.0000 0.0000 274.2358 -889.2975 105.2645 ENERGY: 4370 186.1164 349.9262 293.5640 15.0568 -2025.1386 16.4476 0.0000 0.0000 274.7462 -889.2815 105.4604 ENERGY: 4380 192.7042 354.5524 300.0400 16.2804 -2035.1610 12.5951 0.0000 0.0000 269.8190 -889.1699 103.5691 ENERGY: 4390 190.6850 366.3712 298.3583 16.2588 -2048.4514 14.7011 0.0000 0.0000 273.1164 -888.9605 104.8348 TIMING: 4400 CPU: 40.6511, 0.00813675/step Wall: 40.6511, 0.00813676/step, 0.00135613 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4400 194.4624 376.1113 297.9421 17.3819 -2049.3300 13.3969 0.0000 0.0000 261.3044 -888.7311 100.3008 ENERGY: 4410 184.6198 366.5208 292.8869 14.0643 -2036.9827 16.1058 0.0000 0.0000 273.8468 -888.9384 105.1151 ENERGY: 4420 188.1090 347.7974 294.6724 17.3394 -2036.3768 23.1755 0.0000 0.0000 276.1390 -889.1443 105.9950 ENERGY: 4430 191.0363 354.3750 298.3783 18.6771 -2035.2698 14.3254 0.0000 0.0000 269.4396 -889.0382 103.4235 ENERGY: 4440 181.0367 344.6858 297.1249 14.3310 -2024.8801 23.2101 0.0000 0.0000 275.5239 -888.9678 105.7589 ENERGY: 4450 180.1517 342.7753 295.3796 14.4408 -2014.2131 15.7080 0.0000 0.0000 276.7170 -889.0408 106.2169 ENERGY: 4460 186.0608 343.5548 300.6328 16.2109 -2030.5604 19.4266 0.0000 0.0000 275.6038 -889.0708 105.7896 ENERGY: 4470 178.7887 339.6785 299.6660 17.7259 -2020.6319 20.8819 0.0000 0.0000 274.8545 -889.0364 105.5020 ENERGY: 4480 170.3943 364.9886 294.7499 13.0899 -2018.0860 16.0646 0.0000 0.0000 269.9310 -888.8677 103.6121 ENERGY: 4490 193.5668 355.0969 295.3767 15.1155 -2025.9300 14.0621 0.0000 0.0000 263.8287 -888.8833 101.2698 TIMING: 4500 CPU: 41.4575, 0.00806324/step Wall: 41.4575, 0.00806323/step, 0.00111989 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4500 182.7888 355.6760 298.4629 20.1845 -2031.2826 15.6133 0.0000 0.0000 269.4560 -889.1010 103.4298 ENERGY: 4510 176.5312 358.9146 297.1024 15.2208 -2022.1943 15.2399 0.0000 0.0000 270.2140 -888.9714 103.7207 ENERGY: 4520 186.9947 357.9255 297.7321 14.1495 -2025.0116 7.0956 0.0000 0.0000 272.2906 -888.8237 104.5178 ENERGY: 4530 187.1874 349.1097 296.4558 17.0936 -2032.2287 10.9087 0.0000 0.0000 282.4204 -889.0531 108.4061 ENERGY: 4540 176.1566 358.1806 295.5531 19.8977 -2025.0947 3.8087 0.0000 0.0000 282.2432 -889.2549 108.3381 ENERGY: 4550 189.5882 355.4294 296.1047 14.4951 -2016.0694 7.1401 0.0000 0.0000 264.3377 -888.9743 101.4651 ENERGY: 4560 188.7908 383.1941 295.1004 16.2977 -2022.8023 -10.5738 0.0000 0.0000 261.1863 -888.8067 100.2555 ENERGY: 4570 190.8007 355.3937 293.2654 15.7946 -2013.9926 -4.6066 0.0000 0.0000 274.2458 -889.0989 105.2683 ENERGY: 4580 174.7847 351.8548 292.1325 19.7710 -2007.0277 -4.4090 0.0000 0.0000 283.3945 -889.4992 108.7800 ENERGY: 4590 187.6978 347.6917 289.3615 15.6860 -2012.7073 -3.0230 0.0000 0.0000 285.8503 -889.4431 109.7227 TIMING: 4600 CPU: 42.2529, 0.00795387/step Wall: 42.2529, 0.00795387/step, 0.000883763 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4600 182.7027 361.9693 288.3722 18.1501 -2021.7613 4.9903 0.0000 0.0000 276.4835 -889.0933 106.1273 ENERGY: 4610 167.9704 366.1864 289.4480 16.2193 -2021.8540 15.2628 0.0000 0.0000 277.5718 -889.1953 106.5450 ENERGY: 4620 166.8330 372.3806 293.7628 15.5570 -2033.3708 21.1019 0.0000 0.0000 274.3449 -889.3906 105.3064 ENERGY: 4630 183.2113 361.4436 295.2082 15.9101 -2030.0576 11.6976 0.0000 0.0000 273.2592 -889.3276 104.8896 ENERGY: 4640 187.9750 341.2450 297.7519 18.0093 -2023.4650 10.4736 0.0000 0.0000 278.8184 -889.1919 107.0235 ENERGY: 4650 184.9020 356.2258 296.1064 15.2535 -2025.2326 3.4931 0.0000 0.0000 279.9922 -889.2598 107.4740 ENERGY: 4660 179.8406 360.1349 293.3395 13.6793 -2018.1761 1.1508 0.0000 0.0000 280.7125 -889.3185 107.7505 ENERGY: 4670 184.8198 360.1498 297.3369 15.5552 -2014.9008 1.1321 0.0000 0.0000 266.9470 -888.9600 102.4667 ENERGY: 4680 195.2656 344.1939 295.0162 19.4429 -2015.7854 4.9360 0.0000 0.0000 268.2542 -888.6765 102.9685 ENERGY: 4690 181.1547 367.1135 298.8357 13.5606 -2013.4786 2.9608 0.0000 0.0000 261.1376 -888.7156 100.2368 TIMING: 4700 CPU: 43.0432, 0.00790349/step Wall: 43.0432, 0.00790349/step, 0.000658624 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4700 176.6690 367.2037 297.7372 14.5635 -2021.8388 9.2337 0.0000 0.0000 267.3816 -889.0501 102.6335 ENERGY: 4710 183.5429 365.7208 303.2752 16.0939 -2026.5395 1.2717 0.0000 0.0000 267.4800 -889.1549 102.6713 ENERGY: 4720 191.5010 358.7974 307.3044 14.2619 -2032.2967 6.9575 0.0000 0.0000 264.3127 -889.1617 101.4555 ENERGY: 4730 185.4496 362.0043 306.4695 14.6022 -2028.1542 5.8428 0.0000 0.0000 264.6218 -889.1640 101.5742 ENERGY: 4740 182.6197 363.8681 301.0151 17.5679 -2028.9122 6.9463 0.0000 0.0000 267.8175 -889.0775 102.8008 ENERGY: 4750 184.0930 343.0613 293.7181 18.3807 -2023.7671 17.5701 0.0000 0.0000 277.8936 -889.0503 106.6685 ENERGY: 4760 180.2362 352.2732 292.4608 17.5093 -2014.0117 18.4232 0.0000 0.0000 264.2084 -888.9007 101.4155 ENERGY: 4770 179.5769 348.4284 292.1786 14.3002 -2014.6825 18.1278 0.0000 0.0000 273.1435 -888.9271 104.8452 ENERGY: 4780 175.7338 359.5704 297.4800 17.2266 -2025.5090 17.8612 0.0000 0.0000 268.6394 -888.9976 103.1163 ENERGY: 4790 185.8758 348.5144 302.2289 16.9022 -2028.0704 10.3926 0.0000 0.0000 275.0612 -889.0953 105.5813 TIMING: 4800 CPU: 43.8502, 0.00806997/step Wall: 43.8502, 0.00806997/step, 0.000448332 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4800 177.9015 355.6681 305.5044 16.2495 -2033.2687 14.4941 0.0000 0.0000 274.4271 -889.0239 105.3379 ENERGY: 4810 186.2338 367.8487 303.7906 16.2982 -2039.6285 11.7842 0.0000 0.0000 264.8825 -888.7905 101.6742 ENERGY: 4820 181.3104 361.9435 304.0551 16.4383 -2027.8728 11.1606 0.0000 0.0000 264.1599 -888.8050 101.3969 ENERGY: 4830 184.1806 347.4093 302.1079 16.1436 -2019.9448 8.9731 0.0000 0.0000 272.0170 -889.1132 104.4128 ENERGY: 4840 183.3026 349.5001 299.8323 15.4512 -2030.8697 13.0176 0.0000 0.0000 280.4303 -889.3355 107.6422 ENERGY: 4850 179.5099 361.4246 298.8176 20.8657 -2040.1447 20.3685 0.0000 0.0000 270.0106 -889.1479 103.6427 ENERGY: 4860 177.1526 353.0099 300.1655 17.1697 -2025.1938 15.2633 0.0000 0.0000 273.3460 -889.0869 104.9229 ENERGY: 4870 178.7262 356.0867 301.1522 16.1474 -2033.0453 17.1513 0.0000 0.0000 274.6052 -889.1763 105.4063 ENERGY: 4880 183.1015 352.6584 299.2093 17.9655 -2039.3672 19.5113 0.0000 0.0000 277.7459 -889.1752 106.6118 ENERGY: 4890 173.8348 354.7356 301.9910 18.3689 -2032.5028 21.4708 0.0000 0.0000 273.0711 -889.0306 104.8174 TIMING: 4900 CPU: 44.6803, 0.00830115/step Wall: 44.6803, 0.00830116/step, 0.000230588 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4900 184.1571 349.4487 303.5317 17.1191 -2018.3332 10.5823 0.0000 0.0000 264.3529 -889.1414 101.4710 ENERGY: 4910 191.1385 366.1818 295.5856 16.7258 -2031.0741 -9.2255 0.0000 0.0000 281.1980 -889.4698 107.9369 ENERGY: 4920 189.4221 347.7593 301.2245 20.7727 -2021.3667 1.4612 0.0000 0.0000 271.4526 -889.2744 104.1961 ENERGY: 4930 179.1515 370.0235 302.4981 15.9018 -2035.7062 4.6748 0.0000 0.0000 274.3967 -889.0598 105.3262 ENERGY: 4940 181.7523 356.2553 302.0655 18.0297 -2024.8443 3.9037 0.0000 0.0000 273.6429 -889.1949 105.0369 ENERGY: 4950 179.3698 357.0868 302.3517 17.6421 -2026.0816 2.5165 0.0000 0.0000 277.5922 -889.5225 106.5528 ENERGY: 4960 185.4453 340.9454 306.9275 17.0496 -2024.7815 14.4706 0.0000 0.0000 270.5309 -889.4123 103.8424 ENERGY: 4970 189.9225 338.2873 305.4748 15.0804 -2032.7134 15.9131 0.0000 0.0000 278.9176 -889.1176 107.0616 ENERGY: 4980 186.4133 343.6985 302.1012 14.3988 -2025.6818 12.3760 0.0000 0.0000 277.5122 -889.1818 106.5221 ENERGY: 4990 173.9792 355.4009 300.0243 18.3946 -2033.5838 13.5373 0.0000 0.0000 282.7776 -889.4698 108.5432 REASSIGNING VELOCITIES AT STEP 5000 TO 150 KELVIN. TIMING: 5000 CPU: 45.5133, 0.00832956/step Wall: 45.5133, 0.00832956/step, 0 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 5000 189.5621 349.8137 301.6353 17.1937 -2049.7902 25.0478 0.0000 0.0000 393.1654 -773.3722 150.9152 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: 45.567909 CPUTime: 45.567974 Memory: 51663 kB