Started VMI on node cn234(3) rom /etc/vmi/Devices/Shmem/libVMIShmem.so. VMI: Loading protocol GM from /etc/vmi/Devices/GM/libVMIGM-1.4.1pre10.multiport.so. VMI/GM: Max # of Myrinet Nodes: 512, Max Ports: 8. PPP -> 3 VMI: Following protocol drivers were loaded: [1] Shmem VMI Protocol Driver v0.1 (C) 1999 NCSA, University of Illinois [2] GM-1.4 (Multi Port) VMI Protocol Driver v0.3 (C) 2001 NCSA, University of Illinois Started VMI on node cn231(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 4 cn231 jphillip Info: Running on 4 processors. Info: 47447 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 47655 kB of memory in use. Info: Entering startup phase 1 with 47655 kB of memory in use. Info: Entering startup phase 2 with 48207 kB of memory in use. Info: Entering startup phase 3 with 48207 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 48207 kB of memory in use. Info: Entering startup phase 5 with 48207 kB of memory in use. Info: Entering startup phase 6 with 48207 kB of memory in use. Info: Entering startup phase 7 with 48207 kB of memory in use. Warning: NONZERO IMPRECISION IN COULOMB TABLE: 3.30872e-24 0 Info: Entering startup phase 8 with 48431 kB of memory in use. Info: Finished startup with 48887 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=1.19962 max=2.34727 avg=1.95667 Info: Refinement at overLoad=1.02 Info: min = 1.83542 processor 1 Info: max = 2.03477 processor 3 Info: total = 7.82668 average = 1.95667 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=1.2 Info: min = 1.83542 processor 1 Info: max = 2.03477 processor 3 Info: total = 7.82668 average = 1.95667 Info: Testing curOverload 9=1.11 [min,max]=0, 18 Info: Refinement at overLoad=1.11 Info: min = 1.83542 processor 1 Info: max = 2.03477 processor 3 Info: total = 7.82668 average = 1.95667 Info: Testing curOverload 4=1.06 [min,max]=0, 9 Info: Refinement at overLoad=1.06 Info: min = 1.83542 processor 1 Info: max = 2.03477 processor 3 Info: total = 7.82668 average = 1.95667 Info: Testing curOverload 2=1.04 [min,max]=0, 4 Info: Refinement at overLoad=1.04 Info: min = 1.83542 processor 1 Info: max = 2.03477 processor 3 Info: total = 7.82668 average = 1.95667 Info: Testing curOverload 1=1.03 [min,max]=0, 2 Info: Refinement at overLoad=1.03 Info: min = 1.87145 processor 3 Info: max = 2.01116 processor 0 Info: total = 7.82668 average = 1.95667 Alg7 finish time: 0.001315. Info: Initial time: 4 CPUs 0.0260477 s/step 0.301478 days/ns 48887 kB memory TIMING: 100 CPU: 9.18549, 0.0261116/step Wall: 9.18549, 0.0261116/step, 0.0355408 hours remaining, 48887 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 2=1.04 dCurOverload=1.03363 max=2.09892 avg=2.03062 Info: Refinement at overLoad=1.02 Info: min = 1.96434 processor 3 Info: max = 2.06777 processor 2 Info: total = 8.12249 average = 2.03062 TIMING: 200 CPU: 11.3947, 0.0220922/step Wall: 11.3947, 0.0220922/step, 0.0294562 hours remaining, 48887 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: 4 CPUs 0.0217481 s/step 0.251714 days/ns 48887 kB memory TIMING: 300 CPU: 13.5696, 0.0217493/step Wall: 13.5696, 0.0217493/step, 0.0283949 hours remaining, 48887 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: 15.7603, 0.0219062/step Wall: 15.7603, 0.0219062/step, 0.0279912 hours remaining, 48887 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: 4 CPUs 0.0218792 s/step 0.253232 days/ns 48887 kB memory TIMING: 500 CPU: 17.9483, 0.0218804/step Wall: 17.9483, 0.0218804/step, 0.0273505 hours remaining, 48887 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: 20.1478, 0.0219946/step Wall: 20.1477, 0.0219946/step, 0.0268823 hours remaining, 48887 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: 22.3065, 0.0215873/step Wall: 22.3065, 0.0215873/step, 0.0257848 hours remaining, 48887 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: 24.4629, 0.0215646/step Wall: 24.4629, 0.0215646/step, 0.0251588 hours remaining, 48887 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: 26.6232, 0.0216025/step Wall: 26.6232, 0.0216025/step, 0.0246029 hours remaining, 48887 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: 28.8264, 0.022032/step Wall: 28.8264, 0.022032/step, 0.02448 hours remaining, 48887 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: 31.0568, 0.0223041/step Wall: 31.0568, 0.0223041/step, 0.0241628 hours remaining, 48887 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: 33.2783, 0.0222144/step Wall: 33.2783, 0.0222145/step, 0.0234486 hours remaining, 48887 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: 35.4715, 0.021932/step Wall: 35.4715, 0.021932/step, 0.0225413 hours remaining, 48887 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: 37.6606, 0.0218912/step Wall: 37.6606, 0.0218912/step, 0.0218912 hours remaining, 48887 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: 39.8815, 0.0222093/step Wall: 39.8815, 0.0222093/step, 0.0215924 hours remaining, 48887 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: 42.1558, 0.0227435/step Wall: 42.1558, 0.0227435/step, 0.02148 hours remaining, 48887 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: 44.445, 0.0228914/step Wall: 44.445, 0.0228913/step, 0.0209837 hours remaining, 48887 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: 46.722, 0.0227705/step Wall: 46.722, 0.0227705/step, 0.0202405 hours remaining, 48887 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: 48.9946, 0.0227255/step Wall: 48.9946, 0.0227255/step, 0.0195692 hours remaining, 48887 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: 51.248, 0.0225341/step Wall: 51.248, 0.0225341/step, 0.0187784 hours remaining, 48887 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: 53.5012, 0.0225323/step Wall: 53.5012, 0.0225323/step, 0.018151 hours remaining, 48887 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: 55.7547, 0.0225348/step Wall: 55.7547, 0.0225348/step, 0.0175271 hours remaining, 48887 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: 58.0298, 0.0227514/step Wall: 58.0298, 0.0227514/step, 0.0170635 hours remaining, 48887 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: 60.3056, 0.0227574/step Wall: 60.3056, 0.0227574/step, 0.0164359 hours remaining, 48887 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: 62.568, 0.0226246/step Wall: 62.568, 0.0226246/step, 0.0157115 hours remaining, 48887 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: 64.8295, 0.0226146/step Wall: 64.8295, 0.0226146/step, 0.0150764 hours remaining, 48887 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: 67.0696, 0.0224005/step Wall: 67.0696, 0.0224005/step, 0.0143114 hours remaining, 48887 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: 69.3421, 0.0227252/step Wall: 69.3421, 0.0227252/step, 0.0138877 hours remaining, 48887 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: 71.6101, 0.0226802/step Wall: 71.6101, 0.0226802/step, 0.0132301 hours remaining, 48887 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: 73.8836, 0.0227353/step Wall: 73.8836, 0.0227353/step, 0.0126307 hours remaining, 48887 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 156.5665 324.3729 288.7404 16.9029 -2016.8618 18.7999 0.0000 0.0000 214.4137 -997.0655 82.3020 ENERGY: 3020 167.7511 341.5135 287.4547 12.8440 -2029.1288 19.2422 0.0000 0.0000 204.2082 -996.1151 78.3846 ENERGY: 3030 171.9759 331.6075 285.1614 13.5759 -2030.0865 29.9923 0.0000 0.0000 201.5566 -996.2170 77.3668 ENERGY: 3040 156.5824 327.8870 284.3897 13.3444 -2021.0127 22.7294 0.0000 0.0000 219.0745 -997.0053 84.0910 ENERGY: 3050 157.7709 320.9117 285.3375 14.3958 -2021.0780 17.1060 0.0000 0.0000 228.4140 -997.1421 87.6759 ENERGY: 3060 164.7233 336.2628 287.9758 15.1237 -2024.5531 7.9133 0.0000 0.0000 216.0865 -996.4677 82.9441 ENERGY: 3070 169.0804 331.6255 287.7013 13.0812 -2023.6972 16.2224 0.0000 0.0000 209.7256 -996.2609 80.5024 ENERGY: 3080 158.8939 328.5974 290.1460 13.6870 -2021.3280 11.5288 0.0000 0.0000 221.6499 -996.8251 85.0795 ENERGY: 3090 159.4444 340.6091 291.3732 17.0557 -2024.8964 -0.7598 0.0000 0.0000 220.0994 -997.0742 84.4844 TIMING: 3100 CPU: 76.1686, 0.0228498/step Wall: 76.1686, 0.0228498/step, 0.0120596 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3100 171.5742 330.3594 291.6421 13.4477 -2024.0524 7.5668 0.0000 0.0000 212.8188 -996.6434 81.6898 ENERGY: 3110 164.8909 338.9894 288.7655 13.0614 -2030.5863 16.7888 0.0000 0.0000 211.9370 -996.1533 81.3513 ENERGY: 3120 174.1921 335.8426 292.7153 16.8334 -2029.5224 11.6927 0.0000 0.0000 202.0676 -996.1787 77.5630 ENERGY: 3130 165.7006 330.6856 291.9035 15.5769 -2033.5384 14.6168 0.0000 0.0000 218.3870 -996.6681 83.8271 ENERGY: 3140 154.6976 343.0840 291.8595 12.9103 -2021.3885 10.5095 0.0000 0.0000 211.7155 -996.6121 81.2663 ENERGY: 3150 168.3772 337.8755 290.9351 13.8399 -2028.9262 10.7611 0.0000 0.0000 210.8540 -996.2834 80.9356 ENERGY: 3160 169.9521 329.7282 294.4338 17.2715 -2023.3075 6.4378 0.0000 0.0000 209.2125 -996.2716 80.3055 ENERGY: 3170 169.4911 336.1094 292.8055 14.5119 -2016.9780 -1.8789 0.0000 0.0000 209.5399 -996.3990 80.4312 ENERGY: 3180 173.5562 335.1325 291.3689 14.7177 -2016.7115 3.6326 0.0000 0.0000 202.0321 -996.2714 77.5493 ENERGY: 3190 177.1384 333.6035 288.9350 12.2197 -2023.4110 8.4067 0.0000 0.0000 207.0101 -996.0975 79.4601 TIMING: 3200 CPU: 78.4561, 0.0228748/step Wall: 78.4561, 0.0228747/step, 0.0114374 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3200 171.0277 335.6434 290.4699 13.2175 -2024.8318 11.0999 0.0000 0.0000 207.2645 -996.1089 79.5578 ENERGY: 3210 164.7949 337.4380 289.3378 14.7319 -2026.8638 7.4434 0.0000 0.0000 216.7059 -996.4120 83.1818 ENERGY: 3220 157.6816 329.2177 286.7940 15.2979 -2018.0784 13.7232 0.0000 0.0000 218.8554 -996.5087 84.0069 ENERGY: 3230 166.9508 324.4011 283.6944 12.5301 -2018.5152 18.4733 0.0000 0.0000 216.1628 -996.3027 82.9734 ENERGY: 3240 159.4246 336.8745 284.3912 13.3517 -2017.2102 15.2159 0.0000 0.0000 211.7434 -996.2089 81.2770 ENERGY: 3250 161.1039 348.2151 282.3897 13.4710 -2020.9623 12.1856 0.0000 0.0000 207.2668 -996.3302 79.5586 ENERGY: 3260 165.2563 332.7678 283.3226 16.3635 -2020.9950 11.7346 0.0000 0.0000 215.1105 -996.4396 82.5694 ENERGY: 3270 177.8779 326.7017 280.0437 14.9509 -2020.3371 9.8679 0.0000 0.0000 214.5877 -996.3073 82.3688 ENERGY: 3280 174.4367 339.4517 278.0716 12.6118 -2031.0647 18.3424 0.0000 0.0000 212.0256 -996.1250 81.3853 ENERGY: 3290 171.1444 338.1528 281.0894 12.0472 -2021.0277 13.5549 0.0000 0.0000 208.7784 -996.2607 80.1389 TIMING: 3300 CPU: 80.7432, 0.0228716/step Wall: 80.7432, 0.0228716/step, 0.0108005 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3300 162.0662 328.4650 280.1695 15.9812 -2013.3260 16.3733 0.0000 0.0000 213.7313 -996.5395 82.0400 ENERGY: 3310 169.8068 339.2586 277.8423 15.3648 -2014.7061 14.5237 0.0000 0.0000 201.4687 -996.4412 77.3331 ENERGY: 3320 159.9756 339.8354 279.2793 13.3660 -2013.1491 11.8249 0.0000 0.0000 212.5755 -996.2923 81.5964 ENERGY: 3330 160.6807 329.3689 282.9365 15.2620 -2005.2445 12.0329 0.0000 0.0000 208.7369 -996.2267 80.1229 ENERGY: 3340 160.8730 326.2542 278.6387 13.1228 -2003.8909 12.2316 0.0000 0.0000 216.2109 -996.5596 82.9918 ENERGY: 3350 162.9118 326.4907 281.1505 13.9042 -2009.2593 11.1499 0.0000 0.0000 216.9237 -996.7287 83.2654 ENERGY: 3360 163.8913 335.2221 289.9466 16.7578 -2009.3507 2.7613 0.0000 0.0000 204.1821 -996.5896 78.3746 ENERGY: 3370 169.4934 325.2832 290.0484 13.4478 -2017.4645 10.3188 0.0000 0.0000 212.3266 -996.5464 81.5008 ENERGY: 3380 164.3559 341.0814 286.3895 10.8725 -2023.5037 13.0165 0.0000 0.0000 211.1940 -996.5939 81.0661 ENERGY: 3390 160.2381 336.8043 287.6258 16.0886 -2023.6938 9.8444 0.0000 0.0000 216.4214 -996.6712 83.0726 TIMING: 3400 CPU: 83.0124, 0.0226912/step Wall: 83.0124, 0.0226912/step, 0.010085 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3400 169.8388 325.1584 291.2567 18.3342 -2018.7314 1.2383 0.0000 0.0000 216.3303 -996.5747 83.0377 ENERGY: 3410 170.9121 330.7522 291.2626 12.9530 -2019.0202 4.5264 0.0000 0.0000 212.1102 -996.5038 81.4178 ENERGY: 3420 163.1080 332.4562 293.4208 11.4627 -2016.8803 9.1876 0.0000 0.0000 210.6962 -996.5490 80.8750 ENERGY: 3430 162.2296 337.3395 291.7859 14.8092 -2023.2843 8.7609 0.0000 0.0000 211.7515 -996.6077 81.2801 ENERGY: 3440 167.4852 338.3458 291.9360 16.3024 -2025.5968 5.0907 0.0000 0.0000 209.9065 -996.5301 80.5719 ENERGY: 3450 167.5549 338.4263 292.4698 13.1213 -2036.3106 15.5182 0.0000 0.0000 212.6597 -996.5604 81.6287 ENERGY: 3460 156.6363 338.2299 295.7565 16.1258 -2026.2577 7.9590 0.0000 0.0000 214.8380 -996.7122 82.4648 ENERGY: 3470 165.8708 337.6345 293.6614 14.9051 -2034.7853 9.6180 0.0000 0.0000 216.4742 -996.6214 83.0929 ENERGY: 3480 174.9744 338.5021 291.7189 15.0486 -2033.4788 6.4822 0.0000 0.0000 210.4579 -996.2946 80.7835 ENERGY: 3490 166.8985 338.6188 291.8457 14.7029 -2032.4389 9.3740 0.0000 0.0000 214.6259 -996.3731 82.3834 TIMING: 3500 CPU: 85.2655, 0.0225314/step Wall: 85.2655, 0.0225315/step, 0.0093881 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3500 166.1101 328.0183 296.8378 15.6282 -2032.3491 11.3666 0.0000 0.0000 217.6740 -996.7141 83.5534 ENERGY: 3510 165.3679 336.1567 296.0074 14.6129 -2031.8383 10.2236 0.0000 0.0000 212.7821 -996.6877 81.6757 ENERGY: 3520 162.4016 334.6058 290.5134 14.2194 -2032.8388 19.1483 0.0000 0.0000 215.5906 -996.3596 82.7537 ENERGY: 3530 165.3722 326.5000 293.7444 17.3655 -2035.3416 26.8755 0.0000 0.0000 209.2449 -996.2391 80.3180 ENERGY: 3540 160.4976 324.8704 297.9092 15.4395 -2039.9285 21.7217 0.0000 0.0000 222.8754 -996.6147 85.5500 ENERGY: 3550 155.2965 337.1941 298.8756 12.5740 -2036.5634 17.8066 0.0000 0.0000 218.0244 -996.7923 83.6879 ENERGY: 3560 164.6883 323.9738 299.8180 14.1174 -2037.9585 19.8575 0.0000 0.0000 218.8187 -996.6849 83.9928 ENERGY: 3570 165.5772 330.3093 296.7134 15.2612 -2034.2273 21.4374 0.0000 0.0000 208.4956 -996.4333 80.0303 ENERGY: 3580 172.0335 321.0723 296.0623 14.7486 -2036.8811 21.7836 0.0000 0.0000 214.7276 -996.4532 82.4225 ENERGY: 3590 162.8840 332.2571 295.6177 12.1684 -2030.5298 11.9874 0.0000 0.0000 219.0641 -996.5510 84.0870 TIMING: 3600 CPU: 87.536, 0.0227048/step Wall: 87.536, 0.0227047/step, 0.00882962 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3600 167.5909 338.7015 295.9522 13.0079 -2031.5298 7.8122 0.0000 0.0000 211.9741 -996.4910 81.3655 ENERGY: 3610 160.2296 328.8358 296.0608 13.1757 -2027.2229 20.4222 0.0000 0.0000 212.0304 -996.4683 81.3872 ENERGY: 3620 161.4588 333.0391 293.9026 13.6614 -2024.5444 13.1571 0.0000 0.0000 212.9225 -996.4030 81.7296 ENERGY: 3630 166.3973 325.0059 294.5745 14.6523 -2016.2446 9.4382 0.0000 0.0000 209.8841 -996.2922 80.5633 ENERGY: 3640 165.0412 332.5357 290.2557 14.5319 -2021.5059 9.7565 0.0000 0.0000 212.9265 -996.4583 81.7311 ENERGY: 3650 154.6904 332.8157 291.1759 14.8805 -2020.4279 14.4070 0.0000 0.0000 215.7254 -996.7330 82.8054 ENERGY: 3660 160.6189 331.8405 288.7119 13.5654 -2026.8812 17.9379 0.0000 0.0000 217.5439 -996.6628 83.5035 ENERGY: 3670 164.1794 330.5182 293.0845 16.9637 -2019.6865 7.4155 0.0000 0.0000 211.1892 -996.3359 81.0642 ENERGY: 3680 161.5215 337.6269 293.4191 14.1881 -2024.6778 6.3565 0.0000 0.0000 215.1983 -996.3673 82.6031 ENERGY: 3690 160.4408 325.7438 294.6339 13.5717 -2019.7625 12.3029 0.0000 0.0000 216.4587 -996.6106 83.0870 TIMING: 3700 CPU: 89.7956, 0.0225964/step Wall: 89.7956, 0.0225964/step, 0.0081598 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3700 160.7319 329.8393 297.4912 13.1187 -2022.8453 6.5382 0.0000 0.0000 218.5643 -996.5619 83.8951 ENERGY: 3710 167.6234 331.1770 295.6130 16.5062 -2025.5611 6.9455 0.0000 0.0000 211.4167 -996.2792 81.1516 ENERGY: 3720 162.9556 327.9815 292.5515 15.9760 -2017.5364 6.5878 0.0000 0.0000 215.1237 -996.3602 82.5745 ENERGY: 3730 153.5184 334.8793 291.4959 14.8044 -2019.1652 11.6481 0.0000 0.0000 216.1641 -996.6550 82.9738 ENERGY: 3740 162.5023 322.4578 287.7896 14.1301 -2014.9833 16.1832 0.0000 0.0000 215.3054 -996.6149 82.6442 ENERGY: 3750 163.3588 325.4407 289.9391 16.9258 -2021.4887 22.6645 0.0000 0.0000 206.9142 -996.2457 79.4233 ENERGY: 3760 165.4056 328.4404 290.4821 16.6149 -2032.0436 28.3196 0.0000 0.0000 206.6188 -996.1622 79.3099 ENERGY: 3770 163.4902 345.0999 289.5953 16.0411 -2041.2891 20.6804 0.0000 0.0000 210.0259 -996.3563 80.6177 ENERGY: 3780 151.9262 331.1253 291.9691 15.4142 -2017.1648 16.1982 0.0000 0.0000 214.1656 -996.3662 82.2067 ENERGY: 3790 159.9419 336.4072 291.9151 14.1493 -2023.9312 12.2989 0.0000 0.0000 213.0663 -996.1526 81.7848 TIMING: 3800 CPU: 92.1076, 0.0231195/step Wall: 92.1076, 0.0231195/step, 0.00770649 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3800 176.2497 339.3475 291.2900 14.8026 -2031.7690 8.6768 0.0000 0.0000 205.2879 -996.1146 78.7990 ENERGY: 3810 160.8321 337.0009 293.4438 15.7984 -2029.3809 9.5925 0.0000 0.0000 216.3187 -996.3946 83.0332 ENERGY: 3820 169.1414 324.3845 295.6058 14.7601 -2020.5424 8.1644 0.0000 0.0000 212.0965 -996.3898 81.4125 ENERGY: 3830 176.0914 342.8419 291.0561 12.7374 -2032.1798 -0.8137 0.0000 0.0000 214.0503 -996.2164 82.1625 ENERGY: 3840 165.6161 338.4023 291.3057 14.5937 -2027.8870 6.6976 0.0000 0.0000 215.0079 -996.2636 82.5301 ENERGY: 3850 162.1963 333.8177 287.6041 16.0778 -2024.2715 11.0689 0.0000 0.0000 216.9814 -996.5252 83.2876 ENERGY: 3860 161.4436 342.0589 287.7100 15.0998 -2027.5626 3.4598 0.0000 0.0000 221.0579 -996.7326 84.8523 ENERGY: 3870 162.7198 339.3598 287.2845 13.8355 -2026.6664 7.1688 0.0000 0.0000 219.6997 -996.5983 84.3310 ENERGY: 3880 170.4342 328.3660 289.6064 13.4019 -2019.4676 8.9916 0.0000 0.0000 212.3517 -996.3159 81.5105 ENERGY: 3890 157.8245 331.3087 292.1101 14.3572 -2020.8746 15.9349 0.0000 0.0000 212.9933 -996.3459 81.7568 TIMING: 3900 CPU: 94.3988, 0.0229127/step Wall: 94.3988, 0.0229128/step, 0.00700112 hours remaining, 48895 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3900 165.0125 335.4578 293.6761 16.7025 -2028.6352 7.1379 0.0000 0.0000 214.1174 -996.5311 82.1882 ENERGY: 3910 153.1202 331.4795 292.2956 17.5864 -2019.3591 5.9514 0.0000 0.0000 222.1994 -996.7266 85.2905 ENERGY: 3920 157.6947 328.0036 291.9386 14.3620 -2021.9267 18.2027 0.0000 0.0000 215.0980 -996.6270 82.5646 ENERGY: 3930 163.8494 338.9547 291.0238 13.5833 -2029.2827 12.1674 0.0000 0.0000 213.2727 -996.4315 81.8640 ENERGY: 3940 161.0057 333.3055 296.4699 15.5963 -2031.2967 14.0120 0.0000 0.0000 214.3986 -996.5087 82.2962 ENERGY: 3950 150.9580 339.3602 291.3509 14.1105 -2027.4171 7.5549 0.0000 0.0000 227.2587 -996.8239 87.2325 ENERGY: 3960 169.8906 345.1902 290.5998 13.6087 -2045.5343 11.3124 0.0000 0.0000 218.1485 -996.7841 83.7355 ENERGY: 3970 164.5785 345.4660 290.0773 15.9940 -2039.7396 9.7303 0.0000 0.0000 217.2732 -996.6204 83.3996 ENERGY: 3980 159.7807 333.0302 291.9336 12.8603 -2023.8933 12.7495 0.0000 0.0000 217.0002 -996.5389 83.2948 ENERGY: 3990 167.3806 341.5947 289.9256 13.8989 -2030.6509 8.2016 0.0000 0.0000 213.0163 -996.6331 81.7656 REASSIGNING VELOCITIES AT STEP 4000 TO 125 KELVIN. TIMING: 4000 CPU: 96.7027, 0.0230383/step Wall: 96.7027, 0.0230383/step, 0.00639953 hours remaining, 48895 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4000 163.7827 329.1064 288.2050 13.8422 -2033.6262 8.9904 0.0000 0.0000 336.0846 -893.6147 129.0049 WRITING COORDINATES TO DCD FILE AT STEP 4000 ENERGY: 4010 175.6708 363.2671 291.3279 16.5570 -2019.7794 7.5825 0.0000 0.0000 272.6746 -892.6994 104.6652 ENERGY: 4020 184.0283 373.0116 297.5801 16.8920 -2026.5054 11.2972 0.0000 0.0000 251.8940 -891.8022 96.6886 ENERGY: 4030 180.5724 376.8900 299.8332 14.3175 -2037.1423 10.6872 0.0000 0.0000 262.9512 -891.8909 100.9329 ENERGY: 4040 187.1308 372.9777 298.7288 16.0403 -2038.2680 5.6075 0.0000 0.0000 265.3306 -892.4523 101.8463 ENERGY: 4050 178.4218 344.6336 299.4781 16.5407 -2029.0939 18.4506 0.0000 0.0000 279.0431 -892.5261 107.1098 ENERGY: 4060 177.8463 358.4307 301.4934 22.0548 -2030.6314 14.5959 0.0000 0.0000 264.2545 -891.9557 101.4332 ENERGY: 4070 180.7031 356.2213 297.7256 15.0164 -2034.2792 26.5991 0.0000 0.0000 266.1306 -891.8832 102.1533 ENERGY: 4080 176.1503 354.3505 300.6222 16.5382 -2032.1235 25.7403 0.0000 0.0000 266.4785 -892.2436 102.2868 ENERGY: 4090 172.6812 347.4379 304.5691 19.1402 -2032.0135 21.4353 0.0000 0.0000 274.4303 -892.3196 105.3391 TIMING: 4100 CPU: 98.9923, 0.0228962/step Wall: 98.9923, 0.0228962/step, 0.00572404 hours remaining, 48895 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4100 180.6377 365.8256 298.0686 16.7356 -2038.3646 17.9044 0.0000 0.0000 267.2931 -891.8995 102.5996 ENERGY: 4110 185.9130 366.9768 295.7482 14.2104 -2021.3454 3.9019 0.0000 0.0000 262.8911 -891.7040 100.9098 ENERGY: 4120 178.0646 368.5688 293.8091 16.7770 -2016.1019 1.8586 0.0000 0.0000 265.1448 -891.8790 101.7749 ENERGY: 4130 182.2559 374.0058 289.5991 16.7995 -2026.7165 0.5998 0.0000 0.0000 271.4320 -892.0243 104.1883 ENERGY: 4140 187.7007 366.5462 286.5934 13.5617 -2010.7430 -2.8697 0.0000 0.0000 267.4386 -891.7722 102.6554 ENERGY: 4150 188.6728 360.1476 288.8556 16.4916 -2009.9961 0.3538 0.0000 0.0000 263.7758 -891.6989 101.2495 ENERGY: 4160 183.8679 359.6272 298.6277 16.9939 -2025.0146 1.9243 0.0000 0.0000 272.0794 -891.8943 104.4367 ENERGY: 4170 203.6339 364.1451 300.9369 16.3060 -2042.1628 6.7531 0.0000 0.0000 258.8180 -891.5698 99.3464 ENERGY: 4180 186.5983 359.1391 302.4945 17.2423 -2024.9480 16.4393 0.0000 0.0000 251.8075 -891.2269 96.6555 ENERGY: 4190 186.6034 353.4648 302.4605 15.0623 -2030.5573 13.3001 0.0000 0.0000 268.0958 -891.5704 102.9077 Info: Load balance cycle 3 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 6=1.08 dCurOverload=1.07297 max=2.18428 avg=2.03573 Info: Refinement at overLoad=1.02 Info: min = 2.00039 processor 1 Info: max = 2.05421 processor 3 Info: total = 8.14294 average = 2.03573 TIMING: 4200 CPU: 101.287, 0.0229484/step Wall: 101.287, 0.0229484/step, 0.00509964 hours remaining, 48903 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4200 189.8500 349.0268 304.2076 15.5625 -2032.0575 11.2596 0.0000 0.0000 270.1290 -892.0220 103.6881 ENERGY: 4210 189.1316 357.4776 299.1220 12.8881 -2027.2917 7.6970 0.0000 0.0000 269.1233 -891.8523 103.3021 ENERGY: 4220 181.4692 360.1008 299.5977 17.5797 -2018.8180 5.6657 0.0000 0.0000 263.1182 -891.2867 100.9970 ENERGY: 4230 184.3385 361.8758 297.7472 16.4354 -2031.8095 15.2612 0.0000 0.0000 264.7079 -891.4433 101.6072 ENERGY: 4240 171.9596 358.8503 297.5974 16.0454 -2020.6909 8.9408 0.0000 0.0000 275.1100 -892.1873 105.6000 ENERGY: 4250 179.4501 352.4226 294.8215 14.6217 -2015.4193 2.4515 0.0000 0.0000 279.2282 -892.4236 107.1808 ENERGY: 4260 183.2793 343.4592 294.0695 15.8344 -2017.8611 10.9589 0.0000 0.0000 278.2638 -891.9960 106.8106 ENERGY: 4270 177.9480 340.6793 299.9392 18.5589 -2009.9683 9.1473 0.0000 0.0000 271.8693 -891.8264 104.3561 ENERGY: 4280 175.4700 357.3905 297.1242 16.7816 -2014.0749 -1.8047 0.0000 0.0000 276.8426 -892.2707 106.2651 ENERGY: 4290 176.2030 361.1405 301.6493 15.1290 -2024.7942 0.0375 0.0000 0.0000 278.0943 -892.5407 106.7455 TIMING: 4300 CPU: 103.47, 0.0218313/step Wall: 103.47, 0.0218313/step, 0.00424497 hours remaining, 48927 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4300 181.1837 366.5688 297.3095 14.5215 -2025.2145 2.1809 0.0000 0.0000 271.2744 -892.1757 104.1278 ENERGY: 4310 189.8183 355.5895 296.9442 16.5977 -2028.0723 10.0598 0.0000 0.0000 267.3253 -891.7376 102.6119 ENERGY: 4320 200.7666 365.0654 298.4180 16.8730 -2041.7826 5.0428 0.0000 0.0000 263.9224 -891.6945 101.3057 ENERGY: 4330 184.0154 343.6476 296.6522 16.2492 -2018.5523 9.0069 0.0000 0.0000 276.8081 -892.1731 106.2518 ENERGY: 4340 175.6045 351.7657 289.4155 13.8486 -2015.9941 16.3258 0.0000 0.0000 276.5269 -892.5072 106.1439 ENERGY: 4350 177.2506 352.9175 290.4686 17.5950 -2010.4313 9.3861 0.0000 0.0000 270.3739 -892.4396 103.7821 ENERGY: 4360 182.7422 360.6154 289.6404 17.0397 -2022.9170 9.4817 0.0000 0.0000 271.1633 -892.2343 104.0851 ENERGY: 4370 188.0713 346.8230 287.7354 15.0951 -2013.6090 10.0813 0.0000 0.0000 273.6785 -892.1244 105.0506 ENERGY: 4380 192.6079 354.8219 295.1038 17.4636 -2028.3128 9.2858 0.0000 0.0000 266.8524 -892.1775 102.4304 ENERGY: 4390 189.0328 363.0132 293.0791 16.2863 -2041.4505 12.3241 0.0000 0.0000 275.5189 -892.1962 105.7570 TIMING: 4400 CPU: 105.637, 0.0216661/step Wall: 105.637, 0.0216661/step, 0.00361102 hours remaining, 48927 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4400 191.7594 380.4437 296.6428 16.7527 -2046.4047 9.2420 0.0000 0.0000 259.7696 -891.7946 99.7117 ENERGY: 4410 184.4023 360.2713 297.3846 14.4906 -2037.6134 16.9695 0.0000 0.0000 272.3117 -891.7835 104.5259 ENERGY: 4420 187.2774 349.8321 302.9745 18.5443 -2044.7352 22.1249 0.0000 0.0000 271.9460 -892.0359 104.3856 ENERGY: 4430 185.9353 351.0216 309.3789 19.6346 -2039.0354 12.8821 0.0000 0.0000 268.0512 -892.1318 102.8905 ENERGY: 4440 174.4043 344.2027 309.2918 13.6898 -2027.1250 21.4315 0.0000 0.0000 272.0747 -892.0302 104.4349 ENERGY: 4450 178.7682 347.4312 304.2658 13.7201 -2027.0577 19.7240 0.0000 0.0000 271.2689 -891.8795 104.1257 ENERGY: 4460 188.4895 343.5917 306.8122 17.1406 -2038.9896 23.4768 0.0000 0.0000 267.6077 -891.8711 102.7203 ENERGY: 4470 178.4118 342.5972 302.9643 17.6328 -2027.5587 23.0985 0.0000 0.0000 270.9099 -891.9442 103.9878 ENERGY: 4480 172.1452 379.7663 295.5752 14.8224 -2028.8715 11.0473 0.0000 0.0000 263.7263 -891.7888 101.2304 ENERGY: 4490 194.2499 364.0905 297.0029 16.4054 -2032.4588 3.9910 0.0000 0.0000 264.8899 -891.8293 101.6771 TIMING: 4500 CPU: 107.83, 0.0219276/step Wall: 107.83, 0.0219276/step, 0.0030455 hours remaining, 48935 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4500 185.4388 357.0996 301.0373 19.9822 -2028.6518 8.0842 0.0000 0.0000 265.0205 -891.9893 101.7272 ENERGY: 4510 179.0155 362.5777 302.0482 14.8123 -2021.5909 6.1653 0.0000 0.0000 265.0703 -891.9016 101.7463 ENERGY: 4520 188.0479 368.7086 303.0179 15.2971 -2036.5283 -3.2390 0.0000 0.0000 272.9044 -891.7915 104.7534 ENERGY: 4530 188.9485 350.0952 303.7000 17.6070 -2040.1466 8.4360 0.0000 0.0000 279.3823 -891.9775 107.2400 ENERGY: 4540 174.2066 356.1223 303.1017 17.8083 -2032.1718 6.3159 0.0000 0.0000 282.3851 -892.2318 108.3926 ENERGY: 4550 188.3794 355.0615 305.6552 14.2945 -2031.2175 11.1564 0.0000 0.0000 264.6796 -891.9909 101.5964 ENERGY: 4560 181.6204 378.1695 305.4129 16.6206 -2035.3890 -2.9779 0.0000 0.0000 264.6865 -891.8569 101.5990 ENERGY: 4570 185.5639 351.4650 301.4567 16.9200 -2024.3163 4.5705 0.0000 0.0000 272.2998 -892.0403 104.5214 ENERGY: 4580 179.5879 351.9688 300.7298 18.5678 -2028.7446 6.0170 0.0000 0.0000 279.5243 -892.3490 107.2944 ENERGY: 4590 190.4586 349.3174 299.1022 15.1819 -2035.2762 9.8599 0.0000 0.0000 279.0384 -892.3179 107.1079 TIMING: 4600 CPU: 110.054, 0.0222418/step Wall: 110.054, 0.0222418/step, 0.00247131 hours remaining, 48951 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4600 181.5915 364.0581 297.3923 17.8230 -2034.4766 8.7602 0.0000 0.0000 272.8732 -891.9784 104.7414 ENERGY: 4610 171.5406 367.6975 295.0717 16.8020 -2034.8509 18.5369 0.0000 0.0000 273.2755 -891.9267 104.8959 ENERGY: 4620 174.1638 369.9010 296.0700 16.5455 -2045.3751 24.9978 0.0000 0.0000 271.5992 -892.0977 104.2524 ENERGY: 4630 183.9551 354.5730 298.4510 16.3826 -2035.3833 16.8494 0.0000 0.0000 272.9746 -892.1975 104.7804 ENERGY: 4640 187.2527 335.9836 295.5830 16.5565 -2020.7744 14.0092 0.0000 0.0000 279.2121 -892.1772 107.1746 ENERGY: 4650 186.4382 353.9345 293.4540 14.8512 -2017.2009 1.9220 0.0000 0.0000 274.4792 -892.1218 105.3579 ENERGY: 4660 179.5165 355.1630 290.9708 13.8817 -2009.4283 -0.6150 0.0000 0.0000 278.3867 -892.1246 106.8578 ENERGY: 4670 182.8290 356.8970 296.7811 16.0830 -2007.0934 -2.0321 0.0000 0.0000 264.6487 -891.8867 101.5845 ENERGY: 4680 188.0841 344.6097 298.6342 19.7262 -2008.9060 -0.4987 0.0000 0.0000 266.5693 -891.7812 102.3217 ENERGY: 4690 182.0469 358.1722 306.5816 13.2539 -2010.7450 -2.6664 0.0000 0.0000 261.5514 -891.8054 100.3956 TIMING: 4700 CPU: 112.257, 0.0220351/step Wall: 112.257, 0.0220351/step, 0.00183626 hours remaining, 48967 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4700 170.4796 361.1516 304.8665 13.8631 -2015.2907 10.4524 0.0000 0.0000 262.5380 -891.9396 100.7743 ENERGY: 4710 179.7099 360.2452 309.8317 16.9062 -2025.6685 4.0934 0.0000 0.0000 262.7949 -892.0872 100.8729 ENERGY: 4720 188.1765 352.8220 311.3376 16.3679 -2036.5598 10.9434 0.0000 0.0000 264.6788 -892.2336 101.5961 ENERGY: 4730 181.7940 351.3701 309.9698 15.1207 -2030.9790 11.3919 0.0000 0.0000 269.0791 -892.2534 103.2851 ENERGY: 4740 179.8902 358.9496 307.3081 17.0034 -2029.5474 7.8273 0.0000 0.0000 266.5689 -891.9999 102.3216 ENERGY: 4750 188.5735 340.0365 305.8009 19.3112 -2027.6785 11.4029 0.0000 0.0000 270.7071 -891.8463 103.9100 ENERGY: 4760 181.5597 344.7236 303.1584 16.2807 -2016.1338 11.1141 0.0000 0.0000 267.4710 -891.8263 102.6678 ENERGY: 4770 179.1317 339.6041 296.4478 15.1960 -2013.6182 13.1929 0.0000 0.0000 278.1503 -891.8954 106.7670 ENERGY: 4780 175.6005 360.3115 299.4823 17.0871 -2024.4146 10.1123 0.0000 0.0000 269.9854 -891.8356 103.6330 ENERGY: 4790 182.2133 353.2786 303.8157 15.6761 -2026.4017 8.2090 0.0000 0.0000 271.3417 -891.8673 104.1536 TIMING: 4800 CPU: 114.444, 0.0218659/step Wall: 114.444, 0.0218659/step, 0.00121477 hours remaining, 48975 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4800 179.0201 359.2188 301.4834 14.9485 -2028.3893 8.9695 0.0000 0.0000 272.7715 -891.9774 104.7024 ENERGY: 4810 182.4251 369.9204 299.5152 16.9830 -2034.1443 3.8912 0.0000 0.0000 269.4214 -891.9880 103.4165 ENERGY: 4820 179.9385 364.9487 306.0773 17.9194 -2031.1317 5.0918 0.0000 0.0000 265.2157 -891.9404 101.8021 ENERGY: 4830 185.9484 349.2192 305.2245 15.8873 -2028.8472 7.5489 0.0000 0.0000 272.9774 -892.0414 104.7814 ENERGY: 4840 192.4975 349.3940 306.8725 16.1614 -2047.1040 14.8100 0.0000 0.0000 275.1640 -892.2046 105.6208 ENERGY: 4850 185.9978 358.6912 306.2775 20.4496 -2052.0431 19.6574 0.0000 0.0000 268.6715 -892.2981 103.1287 ENERGY: 4860 177.3175 354.3601 305.3055 18.4150 -2044.1517 17.9319 0.0000 0.0000 278.4591 -892.3626 106.8856 ENERGY: 4870 180.4666 357.1831 302.3209 15.9356 -2039.7100 17.1375 0.0000 0.0000 274.5317 -892.1346 105.3781 ENERGY: 4880 179.2697 365.1796 299.6016 16.8750 -2043.6865 15.7663 0.0000 0.0000 275.0675 -891.9267 105.5837 ENERGY: 4890 175.2864 352.1756 299.5687 17.3224 -2036.4188 17.7811 0.0000 0.0000 282.3230 -891.9616 108.3687 TIMING: 4900 CPU: 116.644, 0.0220045/step Wall: 116.644, 0.0220045/step, 0.000611235 hours remaining, 48975 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4900 185.6128 347.0271 302.8611 15.7007 -2027.7717 12.8064 0.0000 0.0000 271.6786 -892.0850 104.2829 ENERGY: 4910 190.1383 356.2139 297.6401 16.5117 -2034.9463 2.4420 0.0000 0.0000 279.7472 -892.2530 107.3800 ENERGY: 4920 187.4223 343.8154 304.1423 18.7163 -2029.6070 8.4340 0.0000 0.0000 274.9791 -892.0978 105.5498 ENERGY: 4930 175.6571 355.6431 302.4154 16.4318 -2034.9102 16.7495 0.0000 0.0000 275.9786 -892.0347 105.9334 ENERGY: 4940 173.1663 343.5477 301.4411 17.8237 -2023.0794 13.5852 0.0000 0.0000 281.3050 -892.2105 107.9780 ENERGY: 4950 174.1829 343.7122 302.5913 19.0163 -2024.1001 8.6325 0.0000 0.0000 283.5195 -892.4454 108.8280 ENERGY: 4960 179.9380 339.7495 305.0331 18.5892 -2031.7809 21.5897 0.0000 0.0000 274.5002 -892.3812 105.3660 ENERGY: 4970 179.5610 347.2042 307.6290 16.2412 -2043.6927 24.9844 0.0000 0.0000 275.9879 -892.0850 105.9370 ENERGY: 4980 187.3293 346.1085 307.3491 14.2917 -2034.2615 13.8148 0.0000 0.0000 273.3760 -891.9921 104.9345 ENERGY: 4990 171.5278 359.2943 303.6291 17.1009 -2033.6456 4.9350 0.0000 0.0000 284.9509 -892.2075 109.3774 REASSIGNING VELOCITIES AT STEP 5000 TO 150 KELVIN. TIMING: 5000 CPU: 118.869, 0.0222419/step Wall: 118.869, 0.0222419/step, 0 hours remaining, 48983 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 5000 190.8476 347.9378 303.9873 17.8117 -2044.1297 9.8955 0.0000 0.0000 395.7686 -777.8813 151.9144 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: 118.922920 CPUTime: 118.922943 Memory: 48983 kB