Started VMI on node cn161(21) IInfo: Removing unused proxy 5 on Pe(120). nfo: Removing unused proxy 2 on Pe(127). Info: Removing unused proxy 6 on Pe(127). 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 cn151(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 128 cn151 jphillip Info: Running on 128 processors. Info: 77231 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 992901759 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 77463 kB of memory in use. Info: Entering startup phase 1 with 77463 kB of memory in use. Info: Entering startup phase 2 with 78271 kB of memory in use. Info: Entering startup phase 3 with 78271 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 78271 kB of memory in use. Info: Entering startup phase 5 with 78271 kB of memory in use. Info: Entering startup phase 6 with 78271 kB of memory in use. Info: Entering startup phase 7 with 78271 kB of memory in use. Warning: NONZERO IMPRECISION IN COULOMB TABLE: 3.30872e-24 0 Info: Entering startup phase 8 with 78495 kB of memory in use. Info: Finished startup with 78647 kB of memory in use. REASSIGNING VELOCITIES AT STEP 0 TO 25 KELVIN. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 0 91.1652 233.7991 266.4951 8.3079 -1882.7798 -11.9348 0.0000 0.0000 66.1634 -1228.7839 25.3966 ENERGY: 10 99.9661 249.8980 268.5293 9.5523 -1886.6814 -8.9696 0.0000 0.0000 39.4347 -1228.2705 15.1369 ENERGY: 20 103.8748 250.0263 267.3035 8.7307 -1886.4721 -8.2632 0.0000 0.0000 36.9844 -1227.8156 14.1963 ENERGY: 30 106.8342 250.3376 266.4840 10.0753 -1885.6930 -12.6207 0.0000 0.0000 36.6405 -1227.9421 14.0643 ENERGY: 40 100.4461 247.0699 267.0970 9.5037 -1881.9230 -12.9114 0.0000 0.0000 42.4133 -1228.3044 16.2802 ENERGY: 50 101.7826 248.0716 268.2728 8.3338 -1881.4426 -15.3102 0.0000 0.0000 42.0740 -1228.2179 16.1500 ENERGY: 60 107.1298 248.6940 266.9245 8.7240 -1881.9451 -16.5742 0.0000 0.0000 39.1443 -1227.9026 15.0254 ENERGY: 70 109.3424 246.3111 266.0615 9.5654 -1881.1825 -19.2472 0.0000 0.0000 41.1762 -1227.9731 15.8053 ENERGY: 80 101.6327 250.4110 266.1848 9.9831 -1882.5317 -18.7856 0.0000 0.0000 44.8335 -1228.2722 17.2092 ENERGY: 90 102.5625 245.9730 266.8984 8.9900 -1882.5811 -15.7045 0.0000 0.0000 45.6083 -1228.2535 17.5066 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 7249=73.51 dCurOverload=73.5025 max=4.67762 avg=0.0636389 Info: Refinement at overLoad=1.02 Info: min = 8.1861e-05 processor 50 Info: max = 4.67762 processor 127 Info: total = 8.14577 average = 0.0636389 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=73.51 Info: min = 8.1861e-05 processor 50 Info: max = 4.67762 processor 127 Info: total = 8.14577 average = 0.0636389 Info: Testing curOverload 3624=37.26 [min,max]=0, 7249 Info: Refinement at overLoad=37.26 Info: min = 8.1861e-05 processor 50 Info: max = 2.29047 processor 127 Info: total = 8.14577 average = 0.0636389 Info: Testing curOverload 1812=19.14 [min,max]=0, 3624 Info: Refinement at overLoad=19.14 Info: min = 8.1861e-05 processor 50 Info: max = 1.20668 processor 127 Info: total = 8.14577 average = 0.0636389 Info: Testing curOverload 906=10.08 [min,max]=0, 1812 Info: Refinement at overLoad=10.08 Info: min = 8.1861e-05 processor 50 Info: max = 0.624367 processor 127 Info: total = 8.14577 average = 0.0636389 Info: Testing curOverload 453=5.55 [min,max]=0, 906 Info: Refinement at overLoad=5.55 Info: min = 8.1861e-05 processor 50 Info: max = 0.362589 processor 109 Info: total = 8.14577 average = 0.0636389 Info: Refine: No solution found for overLoad = 5.55 Info: Testing curOverload 679=7.81 [min,max]=453, 906 Info: Refinement at overLoad=7.81 Info: min = 8.1861e-05 processor 50 Info: max = 0.362589 processor 109 Info: total = 8.14577 average = 0.0636389 Info: Testing curOverload 566=6.68 [min,max]=453, 679 Info: Refinement at overLoad=6.68 Info: min = 8.1861e-05 processor 50 Info: max = 0.362589 processor 109 Info: total = 8.14577 average = 0.0636389 Info: Testing curOverload 509=6.11 [min,max]=453, 566 Info: Refinement at overLoad=6.11 Info: min = 8.1861e-05 processor 50 Info: max = 0.362589 processor 109 Info: total = 8.14577 average = 0.0636389 Info: Testing curOverload 481=5.83 [min,max]=453, 509 Info: Refinement at overLoad=5.83 Info: min = 8.1861e-05 processor 50 Info: max = 0.362589 processor 109 Info: total = 8.14577 average = 0.0636389 Info: Testing curOverload 467=5.69 [min,max]=453, 481 Info: Refinement at overLoad=5.69 Info: min = 8.1861e-05 processor 50 Info: max = 0.362589 processor 109 Info: total = 8.14577 average = 0.0636389 Info: Refine: No solution found for overLoad = 5.69 Info: Testing curOverload 474=5.76 [min,max]=467, 481 Info: Refinement at overLoad=5.76 Info: min = 8.1861e-05 processor 50 Info: max = 0.362589 processor 109 Info: total = 8.14577 average = 0.0636389 Info: Testing curOverload 470=5.72 [min,max]=467, 474 Info: Refinement at overLoad=5.72 Info: min = 8.1861e-05 processor 50 Info: max = 0.362589 processor 109 Info: total = 8.14577 average = 0.0636389 Info: Testing curOverload 468=5.7 [min,max]=467, 470 Info: Refinement at overLoad=5.7 Info: min = 8.1861e-05 processor 50 Info: max = 0.362589 processor 109 Info: total = 8.14577 average = 0.0636389 Alg7 finish time: 0.018300. Info: Warning: Processor 0 has NO moveable computes. Info: Warning: Processor 3 has NO moveable computes. Info: Warning: Processor 5 has NO moveable computes. Info: Warning: Processor 7 has NO moveable computes. Info: Warning: Processor 9 has NO moveable computes. Info: Warning: Processor 11 has NO moveable computes. Info: Warning: Processor 15 has NO moveable computes. Info: Warning: Processor 17 has NO moveable computes. Info: Warning: Processor 20 has NO moveable computes. Info: Warning: Processor 22 has NO moveable computes. Info: Warning: Processor 23 has NO moveable computes. Info: Warning: Processor 27 has NO moveable computes. Info: Warning: Processor 28 has NO moveable computes. Info: Warning: Processor 29 has NO moveable computes. Info: Warning: Processor 30 has NO moveable computes. Info: Warning: Processor 31 has NO moveable computes. Info: Warning: Processor 32 has NO moveable computes. Info: Warning: Processor 35 has NO moveable computes. Info: Warning: Processor 36 has NO moveable computes. Info: Warning: Processor 37 has NO moveable computes. Info: Warning: Processor 38 has NO moveable computes. Info: Warning: Processor 39 has NO moveable computes. Info: Warning: Processor 42 has NO moveable computes. Info: Warning: Processor 43 has NO moveable computes. Info: Warning: Processor 44 has NO moveable computes. Info: Warning: Processor 45 has NO moveable computes. Info: Warning: Processor 46 has NO moveable computes. Info: Warning: Processor 48 has NO moveable computes. Info: Warning: Processor 49 has NO moveable computes. Info: Warning: Processor 50 has NO moveable computes. Info: Warning: Processor 51 has NO moveable computes. Info: Warning: Processor 52 has NO moveable computes. Info: Warning: Processor 54 has NO moveable computes. Info: Warning: Processor 55 has NO moveable computes. Info: Warning: Processor 57 has NO moveable computes. Info: Warning: Processor 58 has NO moveable computes. Info: Warning: Processor 60 has NO moveable computes. Info: Warning: Processor 63 has NO moveable computes. Info: Warning: Processor 64 has NO moveable computes. Info: Warning: Processor 65 has NO moveable computes. Info: Warning: Processor 66 has NO moveable computes. Info: Warning: Processor 69 has NO moveable computes. Info: Warning: Processor 70 has NO moveable computes. Info: Warning: Processor 71 has NO moveable computes. Info: Warning: Processor 72 has NO moveable computes. Info: Warning: Processor 75 has NO moveable computes. Info: Warning: Processor 77 has NO moveable computes. Info: Warning: Processor 78 has NO moveable computes. Info: Warning: Processor 79 has NO moveable computes. Info: Warning: Processor 82 has NO moveable computes. Info: Warning: Processor 83 has NO moveable computes. Info: Warning: Processor 84 has NO moveable computes. Info: Warning: Processor 85 has NO moveable computes. Info: Warning: Processor 86 has NO moveable computes. Info: Warning: Processor 87 has NO moveable computes. Info: Warning: Processor 88 has NO moveable computes. Info: Warning: Processor 89 has NO moveable computes. Info: Warning: Processor 90 has NO moveable computes. Info: Warning: Processor 91 has NO moveable computes. Info: Warning: Processor 92 has NO moveable computes. Info: Warning: Processor 93 has NO moveable computes. Info: Warning: Processor 94 has NO moveable computes. Info: Warning: Processor 95 has NO moveable computes. Info: Warning: Processor 96 has NO moveable computes. Info: Warning: Processor 97 has NO moveable computes. Info: Warning: Processor 99 has NO moveable computes. Info: Warning: Processor 100 has NO moveable computes. Info: Warning: Processor 101 has NO moveable computes. Info: Warning: Processor 102 has NO moveable computes. Info: Warning: Processor 103 has NO moveable computes. Info: Warning: Processor 104 has NO moveable computes. Info: Warning: Processor 105 has NO moveable computes. Info: Warning: Processor 106 has NO moveable computes. Info: Warning: Processor 107 has NO moveable computes. Info: Warning: Processor 108 has NO moveable computes. Info: Warning: Processor 110 has NO moveable computes. Info: Warning: Processor 111 has NO moveable computes. Info: Warning: Processor 112 has NO moveable computes. Info: Warning: Processor 113 has NO moveable computes. Info: Warning: Processor 114 has NO moveable computes. Info: Warning: Processor 116 has NO moveable computes. Info: Warning: Processor 117 has NO moveable computes. Info: Warning: Processor 118 has NO moveable computes. Info: Warning: Processor 119 has NO moveable computes. Info: Warning: Processor 122 has NO moveable computes. Info: Warning: Processor 123 has NO moveable computes. Info: Warning: Processor 124 has NO moveable computes. Info: Warning: Processor 125 has NO moveable computes. Info: Initial time: 128 CPUs 0.0192183 s/step 0.222434 days/ns 78647 kB memory TIMING: 100 CPU: 8.09857, 0.0196402/step Wall: 8.09857, 0.0196402/step, 0.0267325 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 100 107.0750 247.5678 267.0708 8.8616 -1881.1367 -19.1775 0.0000 0.0000 41.7704 -1227.9686 16.0334 ENERGY: 110 109.2345 243.3518 265.5738 9.0922 -1881.7175 -14.7690 0.0000 0.0000 41.3427 -1227.8914 15.8693 ENERGY: 120 103.9043 244.8025 265.4452 9.8551 -1881.1299 -14.2436 0.0000 0.0000 43.3089 -1228.0575 16.6240 ENERGY: 130 104.1128 246.8462 264.1347 8.8445 -1885.5668 -11.7869 0.0000 0.0000 45.2638 -1228.1516 17.3744 ENERGY: 140 102.6588 244.3410 264.0321 8.3754 -1882.5301 -10.8984 0.0000 0.0000 45.9515 -1228.0696 17.6383 ENERGY: 150 105.4614 237.9379 264.6004 8.4743 -1880.5426 -10.1852 0.0000 0.0000 46.2608 -1227.9931 17.7570 ENERGY: 160 104.7205 244.1936 265.2090 9.0591 -1885.1619 -11.8702 0.0000 0.0000 45.8560 -1227.9940 17.6017 ENERGY: 170 102.6643 243.4061 265.9916 9.4113 -1887.6912 -6.9287 0.0000 0.0000 45.1709 -1227.9756 17.3387 ENERGY: 180 101.6620 246.5239 265.3155 8.4559 -1891.8082 -4.0159 0.0000 0.0000 45.9186 -1227.9481 17.6257 ENERGY: 190 104.1207 244.0332 263.8434 9.5198 -1892.5960 -4.6834 0.0000 0.0000 47.7999 -1227.9624 18.3478 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 573=6.75 dCurOverload=6.74636 max=0.507634 avg=0.0752456 Info: Refinement at overLoad=1.02 Info: min = 1.81913e-05 processor 89 Info: max = 0.478756 processor 2 Info: total = 9.63143 average = 0.0752456 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=6.75 Info: min = 1.81913e-05 processor 89 Info: max = 0.478756 processor 2 Info: total = 9.63143 average = 0.0752456 Info: Testing curOverload 286=3.88 [min,max]=0, 573 Info: Refinement at overLoad=3.88 Info: min = 1.81913e-05 processor 89 Info: max = 0.364207 processor 109 Info: total = 9.63143 average = 0.0752456 Info: Refine: No solution found for overLoad = 3.88 Info: Testing curOverload 429=5.31 [min,max]=286, 573 Info: Refinement at overLoad=5.31 Info: min = 1.81913e-05 processor 89 Info: max = 0.364207 processor 109 Info: total = 9.63143 average = 0.0752456 Info: Testing curOverload 357=4.59 [min,max]=286, 429 Info: Refinement at overLoad=4.59 Info: min = 1.81913e-05 processor 89 Info: max = 0.364207 processor 109 Info: total = 9.63143 average = 0.0752456 Info: Refine: No solution found for overLoad = 4.59 Info: Testing curOverload 393=4.95 [min,max]=357, 429 Info: Refinement at overLoad=4.95 Info: min = 1.81913e-05 processor 89 Info: max = 0.364207 processor 109 Info: total = 9.63143 average = 0.0752456 Info: Testing curOverload 375=4.77 [min,max]=357, 393 Info: Refinement at overLoad=4.77 Info: min = 1.81913e-05 processor 89 Info: max = 0.364207 processor 109 Info: total = 9.63143 average = 0.0752456 Info: Refine: No solution found for overLoad = 4.77 Info: Testing curOverload 384=4.86 [min,max]=375, 393 Info: Refinement at overLoad=4.86 Info: min = 1.81913e-05 processor 89 Info: max = 0.364207 processor 109 Info: total = 9.63143 average = 0.0752456 Info: Testing curOverload 379=4.81 [min,max]=375, 384 Info: Refinement at overLoad=4.81 Info: min = 1.81913e-05 processor 89 Info: max = 0.364207 processor 109 Info: total = 9.63143 average = 0.0752456 Info: Refine: No solution found for overLoad = 4.81 Info: Testing curOverload 381=4.83 [min,max]=379, 384 Info: Refinement at overLoad=4.83 Info: min = 1.81913e-05 processor 89 Info: max = 0.364207 processor 109 Info: total = 9.63143 average = 0.0752456 Info: Refine: No solution found for overLoad = 4.83 Info: Testing curOverload 382=4.84 [min,max]=381, 384 Info: Refinement at overLoad=4.84 Info: min = 1.81913e-05 processor 89 Info: max = 0.364207 processor 109 Info: total = 9.63143 average = 0.0752456 Info: Refine: No solution found for overLoad = 4.84 Info: Testing curOverload 383=4.85 [min,max]=382, 384 Info: Refinement at overLoad=4.85 Info: min = 1.81913e-05 processor 89 Info: max = 0.364207 processor 109 Info: total = 9.63143 average = 0.0752456 Info: Warning: Processor 0 has NO moveable computes. Info: Warning: Processor 1 has NO moveable computes. Info: Warning: Processor 2 has NO moveable computes. Info: Warning: Processor 3 has NO moveable computes. Info: Warning: Processor 9 has NO moveable computes. Info: Warning: Processor 11 has NO moveable computes. Info: Warning: Processor 15 has NO moveable computes. Info: Warning: Processor 17 has NO moveable computes. Info: Warning: Processor 20 has NO moveable computes. Info: Warning: Processor 22 has NO moveable computes. Info: Warning: Processor 23 has NO moveable computes. Info: Warning: Processor 27 has NO moveable computes. Info: Warning: Processor 28 has NO moveable computes. Info: Warning: Processor 29 has NO moveable computes. Info: Warning: Processor 30 has NO moveable computes. Info: Warning: Processor 31 has NO moveable computes. Info: Warning: Processor 32 has NO moveable computes. Info: Warning: Processor 35 has NO moveable computes. Info: Warning: Processor 36 has NO moveable computes. Info: Warning: Processor 37 has NO moveable computes. Info: Warning: Processor 38 has NO moveable computes. Info: Warning: Processor 39 has NO moveable computes. Info: Warning: Processor 42 has NO moveable computes. Info: Warning: Processor 43 has NO moveable computes. Info: Warning: Processor 44 has NO moveable computes. Info: Warning: Processor 45 has NO moveable computes. Info: Warning: Processor 46 has NO moveable computes. Info: Warning: Processor 48 has NO moveable computes. Info: Warning: Processor 49 has NO moveable computes. Info: Warning: Processor 50 has NO moveable computes. Info: Warning: Processor 51 has NO moveable computes. Info: Warning: Processor 52 has NO moveable computes. Info: Warning: Processor 54 has NO moveable computes. Info: Warning: Processor 55 has NO moveable computes. Info: Warning: Processor 57 has NO moveable computes. Info: Warning: Processor 58 has NO moveable computes. Info: Warning: Processor 60 has NO moveable computes. Info: Warning: Processor 63 has NO moveable computes. Info: Warning: Processor 64 has NO moveable computes. Info: Warning: Processor 65 has NO moveable computes. Info: Warning: Processor 66 has NO moveable computes. Info: Warning: Processor 69 has NO moveable computes. Info: Warning: Processor 70 has NO moveable computes. Info: Warning: Processor 71 has NO moveable computes. Info: Warning: Processor 72 has NO moveable computes. Info: Warning: Processor 75 has NO moveable computes. Info: Warning: Processor 77 has NO moveable computes. Info: Warning: Processor 78 has NO moveable computes. Info: Warning: Processor 79 has NO moveable computes. Info: Warning: Processor 82 has NO moveable computes. Info: Warning: Processor 83 has NO moveable computes. Info: Warning: Processor 84 has NO moveable computes. Info: Warning: Processor 85 has NO moveable computes. Info: Warning: Processor 86 has NO moveable computes. Info: Warning: Processor 87 has NO moveable computes. Info: Warning: Processor 88 has NO moveable computes. Info: Warning: Processor 89 has NO moveable computes. Info: Warning: Processor 90 has NO moveable computes. Info: Warning: Processor 91 has NO moveable computes. Info: Warning: Processor 92 has NO moveable computes. Info: Warning: Processor 93 has NO moveable computes. Info: Warning: Processor 94 has NO moveable computes. Info: Warning: Processor 95 has NO moveable computes. Info: Warning: Processor 96 has NO moveable computes. Info: Warning: Processor 97 has NO moveable computes. Info: Warning: Processor 99 has NO moveable computes. Info: Warning: Processor 100 has NO moveable computes. Info: Warning: Processor 101 has NO moveable computes. Info: Warning: Processor 102 has NO moveable computes. Info: Warning: Processor 103 has NO moveable computes. Info: Warning: Processor 104 has NO moveable computes. Info: Warning: Processor 105 has NO moveable computes. Info: Warning: Processor 106 has NO moveable computes. Info: Warning: Processor 107 has NO moveable computes. Info: Warning: Processor 108 has NO moveable computes. Info: Warning: Processor 110 has NO moveable computes. Info: Warning: Processor 111 has NO moveable computes. Info: Warning: Processor 112 has NO moveable computes. Info: Warning: Processor 113 has NO moveable computes. Info: Warning: Processor 114 has NO moveable computes. Info: Warning: Processor 116 has NO moveable computes. Info: Warning: Processor 117 has NO moveable computes. Info: Warning: Processor 118 has NO moveable computes. Info: Warning: Processor 119 has NO moveable computes. Info: Warning: Processor 122 has NO moveable computes. Info: Warning: Processor 123 has NO moveable computes. TIMING: 200 CPU: 8.76984, 0.00671269/step Wall: 8.76984, 0.0067127/step, 0.00895027 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 200 103.8663 243.5945 261.8026 10.4894 -1891.9073 -5.0825 0.0000 0.0000 49.2152 -1228.0219 18.8911 ENERGY: 210 101.7855 243.0006 261.3583 8.3534 -1889.9163 -4.5987 0.0000 0.0000 51.9239 -1228.0934 19.9308 ENERGY: 220 100.5079 242.4693 261.5774 8.3661 -1890.5277 -2.5983 0.0000 0.0000 52.1431 -1228.0622 20.0149 ENERGY: 230 104.6591 246.8521 261.3354 9.0458 -1889.3580 -11.0160 0.0000 0.0000 50.5200 -1227.9616 19.3919 ENERGY: 240 103.8949 243.7511 260.5265 8.6698 -1887.5644 -8.0338 0.0000 0.0000 50.8162 -1227.9398 19.5056 ENERGY: 250 102.8376 250.8865 260.6970 8.2067 -1888.5693 -12.0486 0.0000 0.0000 49.9873 -1228.0028 19.1874 ENERGY: 260 103.8048 252.8941 260.1551 8.4180 -1889.4288 -16.0535 0.0000 0.0000 52.1657 -1228.0447 20.0236 ENERGY: 270 105.5419 252.6928 260.0794 8.1227 -1891.3459 -14.6421 0.0000 0.0000 51.5728 -1227.9784 19.7960 ENERGY: 280 105.8364 254.0459 259.6466 7.9638 -1893.6478 -12.9460 0.0000 0.0000 51.1261 -1227.9751 19.6246 ENERGY: 290 106.7011 250.0890 260.1923 9.0199 -1896.2592 -10.8454 0.0000 0.0000 52.9887 -1228.1136 20.3395 Info: Benchmark time: 128 CPUs 0.00626874 s/step 0.0725549 days/ns 78647 kB memory TIMING: 300 CPU: 9.39684, 0.00627004/step Wall: 9.39684, 0.00627004/step, 0.00818589 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 300 104.4996 251.4640 261.5794 8.7307 -1895.3081 -13.3101 0.0000 0.0000 54.1660 -1228.1784 20.7914 ENERGY: 310 101.6476 245.6144 263.8606 7.1584 -1890.1285 -9.8684 0.0000 0.0000 53.6915 -1228.0245 20.6093 ENERGY: 320 105.1990 242.6356 263.9509 7.9451 -1892.1542 -6.8462 0.0000 0.0000 51.3852 -1227.8847 19.7240 ENERGY: 330 103.8979 245.0220 262.4089 9.6632 -1892.5815 -9.5657 0.0000 0.0000 53.1441 -1228.0111 20.3992 ENERGY: 340 99.5720 243.7484 262.3179 10.3694 -1893.3813 -7.0040 0.0000 0.0000 56.1899 -1228.1877 21.5683 ENERGY: 350 100.1214 244.3821 262.6804 8.7765 -1890.9843 -8.2424 0.0000 0.0000 55.1461 -1228.1201 21.1676 ENERGY: 360 103.9872 247.6668 261.8531 7.8134 -1894.5438 -6.9503 0.0000 0.0000 52.1996 -1227.9739 20.0366 ENERGY: 370 102.6399 249.7048 262.5542 9.4014 -1898.7536 -8.5349 0.0000 0.0000 54.9536 -1228.0346 21.0937 ENERGY: 380 100.5509 247.7236 263.1314 10.4718 -1897.3030 -8.5460 0.0000 0.0000 55.8502 -1228.1212 21.4379 ENERGY: 390 102.7379 251.0249 262.8924 8.4703 -1896.5418 -13.3286 0.0000 0.0000 56.6835 -1228.0615 21.7578 TIMING: 400 CPU: 10.0297, 0.00632897/step Wall: 10.0297, 0.00632897/step, 0.00808702 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 400 105.5098 243.4279 263.4743 7.8966 -1889.1340 -14.4733 0.0000 0.0000 55.3289 -1227.9697 21.2378 ENERGY: 410 101.8569 247.7170 262.9641 9.2893 -1891.3836 -15.2062 0.0000 0.0000 56.7325 -1228.0299 21.7766 ENERGY: 420 100.5741 250.7802 261.5905 9.5652 -1893.6032 -14.0620 0.0000 0.0000 57.0320 -1228.1233 21.8915 ENERGY: 430 103.3298 247.3671 262.4421 9.3043 -1893.7852 -13.5462 0.0000 0.0000 56.7978 -1228.0904 21.8016 ENERGY: 440 101.9206 246.0293 264.7520 9.6717 -1893.1202 -12.5222 0.0000 0.0000 55.2553 -1228.0134 21.2095 ENERGY: 450 101.4029 245.4303 266.0779 9.7042 -1895.6268 -10.9613 0.0000 0.0000 55.9326 -1228.0402 21.4695 ENERGY: 460 103.5338 245.3424 267.6948 9.3283 -1897.0137 -13.4041 0.0000 0.0000 56.4560 -1228.0626 21.6704 ENERGY: 470 104.5271 242.0885 267.6959 9.7869 -1896.5978 -11.7927 0.0000 0.0000 56.2830 -1228.0091 21.6040 ENERGY: 480 103.9579 244.4200 267.2141 9.8222 -1895.8255 -11.3241 0.0000 0.0000 53.7628 -1227.9726 20.6367 ENERGY: 490 101.0842 246.2767 265.3747 9.5115 -1896.1799 -11.0612 0.0000 0.0000 56.9140 -1228.0800 21.8462 Info: Benchmark time: 128 CPUs 0.00634498 s/step 0.0734373 days/ns 78647 kB memory TIMING: 500 CPU: 10.6644, 0.0063463/step Wall: 10.6644, 0.00634629/step, 0.00793286 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 500 99.1208 245.1538 263.9135 10.4584 -1890.9198 -13.6747 0.0000 0.0000 57.8142 -1228.1338 22.1918 ENERGY: 510 99.7683 244.2178 265.3821 11.1355 -1892.0375 -13.2010 0.0000 0.0000 56.6810 -1228.0538 21.7568 ENERGY: 520 98.3181 247.9988 264.7727 9.8594 -1893.4067 -10.6514 0.0000 0.0000 55.1318 -1227.9772 21.1622 ENERGY: 530 102.0122 247.5683 264.2773 9.2990 -1892.3781 -13.5590 0.0000 0.0000 54.7902 -1227.9902 21.0310 ENERGY: 540 101.7688 245.8256 266.0265 10.7018 -1892.0187 -15.2790 0.0000 0.0000 54.9561 -1228.0189 21.0947 ENERGY: 550 101.9717 244.5780 267.4391 10.7138 -1896.9342 -12.7600 0.0000 0.0000 56.9635 -1228.0281 21.8652 ENERGY: 560 101.2232 250.5555 267.3568 8.7845 -1900.4657 -12.2660 0.0000 0.0000 56.7718 -1228.0399 21.7917 ENERGY: 570 100.1949 246.8313 268.1747 9.3992 -1899.0343 -11.9422 0.0000 0.0000 58.3085 -1228.0679 22.3815 ENERGY: 580 103.3817 245.9852 269.4939 10.4200 -1902.2140 -13.4836 0.0000 0.0000 58.3630 -1228.0538 22.4024 ENERGY: 590 105.6314 249.4025 269.2078 10.1395 -1906.6781 -15.7215 0.0000 0.0000 59.9678 -1228.0507 23.0184 TIMING: 600 CPU: 11.301, 0.00636631/step Wall: 11.301, 0.00636631/step, 0.00778105 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 600 103.3655 248.7544 270.7657 9.8673 -1906.5482 -12.9539 0.0000 0.0000 58.6923 -1228.0568 22.5288 ENERGY: 610 102.8712 246.5562 270.4509 9.3407 -1903.6210 -12.2493 0.0000 0.0000 58.6002 -1228.0511 22.4935 ENERGY: 620 106.0747 247.7873 269.3117 9.4911 -1905.4706 -13.2567 0.0000 0.0000 58.0455 -1228.0170 22.2806 ENERGY: 630 104.7041 244.9926 269.5081 10.9341 -1900.7722 -15.9534 0.0000 0.0000 58.5566 -1228.0300 22.4767 ENERGY: 640 104.1634 243.0157 271.0327 10.4722 -1898.2631 -18.0358 0.0000 0.0000 59.5183 -1228.0966 22.8459 ENERGY: 650 103.4893 245.0385 271.5584 8.9618 -1903.6403 -14.3504 0.0000 0.0000 60.8406 -1228.1021 23.3535 ENERGY: 660 104.2900 249.5667 271.5158 9.2118 -1907.6631 -14.4048 0.0000 0.0000 59.4629 -1228.0207 22.8246 ENERGY: 670 102.7932 250.2150 272.0274 10.4312 -1914.2558 -10.1037 0.0000 0.0000 60.8894 -1228.0034 23.3722 ENERGY: 680 105.6835 247.8678 273.0004 10.7017 -1918.7979 -7.7641 0.0000 0.0000 61.2753 -1228.0334 23.5203 ENERGY: 690 103.4649 245.5785 272.2126 9.3255 -1918.7612 -0.8309 0.0000 0.0000 60.9573 -1228.0533 23.3982 TIMING: 700 CPU: 11.934, 0.00632993/step Wall: 11.934, 0.00632993/step, 0.00756075 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 700 103.6366 249.0642 271.4626 9.0978 -1921.8154 -1.3664 0.0000 0.0000 61.8694 -1228.0513 23.7483 ENERGY: 710 103.8900 249.1388 272.3298 9.8044 -1921.2629 -4.8845 0.0000 0.0000 62.9440 -1228.0404 24.1609 ENERGY: 720 103.9620 251.1760 273.4635 10.6341 -1926.6014 -1.7978 0.0000 0.0000 61.1492 -1228.0144 23.4719 ENERGY: 730 102.2564 251.7729 273.6557 10.2285 -1925.1703 -3.0487 0.0000 0.0000 62.2877 -1228.0179 23.9089 ENERGY: 740 104.9616 250.4694 274.2731 8.9165 -1924.0777 -5.0621 0.0000 0.0000 62.4790 -1228.0400 23.9824 ENERGY: 750 104.9259 247.6664 274.6739 8.5352 -1925.0410 -1.6363 0.0000 0.0000 62.8167 -1228.0593 24.1120 ENERGY: 760 102.3091 250.8260 275.5625 9.2957 -1927.8319 -0.5233 0.0000 0.0000 62.3178 -1228.0441 23.9205 ENERGY: 770 103.3648 255.3162 276.6547 10.6034 -1930.3057 -6.7384 0.0000 0.0000 63.0688 -1228.0363 24.2087 ENERGY: 780 107.2376 247.3150 276.9578 9.2597 -1925.8937 -7.4886 0.0000 0.0000 64.5509 -1228.0613 24.7777 ENERGY: 790 106.3755 251.5273 276.6310 8.2293 -1926.5253 -9.3225 0.0000 0.0000 65.0100 -1228.0747 24.9539 TIMING: 800 CPU: 12.5602, 0.00626215/step Wall: 12.5602, 0.00626215/step, 0.00730584 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 800 103.5971 248.3149 277.9903 8.5311 -1926.4870 -4.9680 0.0000 0.0000 64.9894 -1228.0323 24.9459 ENERGY: 810 103.9645 248.9313 278.7025 11.5553 -1930.5525 -2.9682 0.0000 0.0000 62.3863 -1227.9808 23.9468 ENERGY: 820 104.7024 248.4392 277.9465 9.8896 -1927.4833 -4.9846 0.0000 0.0000 63.4671 -1228.0230 24.3616 ENERGY: 830 102.8044 242.6560 277.9086 7.6712 -1922.7525 0.0870 0.0000 0.0000 63.5654 -1228.0599 24.3994 ENERGY: 840 102.8170 242.7446 280.2790 8.9945 -1922.3046 -3.1544 0.0000 0.0000 62.5942 -1228.0298 24.0266 ENERGY: 850 107.2337 245.6539 279.1265 10.1578 -1928.3763 -5.0499 0.0000 0.0000 63.2289 -1228.0255 24.2702 ENERGY: 860 103.8753 246.8415 277.7630 9.5545 -1926.9710 -1.5566 0.0000 0.0000 62.4245 -1228.0689 23.9614 ENERGY: 870 102.8827 251.6023 279.1834 8.6769 -1930.3887 -2.2356 0.0000 0.0000 62.1977 -1228.0813 23.8744 ENERGY: 880 108.8639 252.0194 281.2936 9.2998 -1933.1849 -7.4235 0.0000 0.0000 61.1112 -1228.0207 23.4573 ENERGY: 890 110.2570 248.7859 281.2073 9.1969 -1932.8005 -6.7287 0.0000 0.0000 62.0599 -1228.0221 23.8215 TIMING: 900 CPU: 13.1828, 0.006226/step Wall: 13.1828, 0.006226/step, 0.00709072 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 900 105.2456 247.3504 280.8881 9.1202 -1929.8343 -3.6019 0.0000 0.0000 62.7271 -1228.1048 24.0776 ENERGY: 910 105.2913 250.9216 280.0541 8.7117 -1934.3059 -2.3154 0.0000 0.0000 63.5187 -1228.1240 24.3814 ENERGY: 920 104.4863 250.3707 279.3097 8.4595 -1933.7607 0.6935 0.0000 0.0000 62.4130 -1228.0279 23.9570 ENERGY: 930 103.6975 244.3890 280.6854 8.6328 -1931.3875 2.7899 0.0000 0.0000 63.1835 -1228.0094 24.2528 ENERGY: 940 102.4374 245.8750 282.8622 9.7610 -1936.1765 3.9790 0.0000 0.0000 63.1597 -1228.1022 24.2437 ENERGY: 950 104.0605 247.6562 282.3412 9.3006 -1938.6232 2.6677 0.0000 0.0000 64.4599 -1228.1372 24.7427 ENERGY: 960 100.8547 250.6922 282.1283 8.1518 -1935.0968 1.2651 0.0000 0.0000 63.9646 -1228.0401 24.5526 ENERGY: 970 104.3847 246.9882 282.7867 7.7320 -1934.9533 0.9287 0.0000 0.0000 64.1356 -1227.9973 24.6182 ENERGY: 980 106.1552 248.6364 282.2594 8.7990 -1936.4577 -3.1583 0.0000 0.0000 65.6756 -1228.0904 25.2093 ENERGY: 990 100.6812 252.1135 284.7630 9.7539 -1936.8141 -4.7848 0.0000 0.0000 66.1438 -1228.1435 25.3891 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 1000 REASSIGNING VELOCITIES AT STEP 1000 TO 50 KELVIN. TIMING: 1000 CPU: 13.827, 0.0064419/step Wall: 13.827, 0.0064419/step, 0.00715767 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1000 102.1777 254.5538 285.6996 8.8360 -1938.9662 -3.9668 0.0000 0.0000 132.0502 -1159.6158 50.6870 ENERGY: 1010 120.7500 261.0531 292.0024 10.4070 -1934.0327 -3.6341 0.0000 0.0000 94.5765 -1158.8779 36.3029 ENERGY: 1020 129.4302 263.8411 290.1810 9.9072 -1937.2123 -1.9755 0.0000 0.0000 87.6353 -1158.1932 33.6385 ENERGY: 1030 118.9412 268.8284 291.8179 10.7501 -1936.1156 -0.5325 0.0000 0.0000 87.9160 -1158.3945 33.7463 ENERGY: 1040 111.1675 273.7161 291.0076 10.7444 -1934.2927 -3.6050 0.0000 0.0000 92.3421 -1158.9200 35.4452 ENERGY: 1050 117.5707 264.9399 286.4161 9.8373 -1938.4768 5.2123 0.0000 0.0000 95.7204 -1158.7802 36.7420 ENERGY: 1060 123.9457 265.6592 287.8784 10.7016 -1941.7937 5.8217 0.0000 0.0000 89.5466 -1158.2406 34.3721 ENERGY: 1070 118.4218 268.2758 287.7842 9.9236 -1936.5249 1.9056 0.0000 0.0000 91.8980 -1158.3159 35.2748 ENERGY: 1080 121.0717 265.5631 287.0395 10.1023 -1939.9521 -0.6640 0.0000 0.0000 98.0575 -1158.7821 37.6390 ENERGY: 1090 120.4827 271.9580 287.7046 10.3037 -1945.0966 -2.8267 0.0000 0.0000 98.7497 -1158.7246 37.9047 TIMING: 1100 CPU: 14.4306, 0.00603627/step Wall: 14.4306, 0.00603628/step, 0.0065393 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1100 124.3404 271.9117 288.5774 10.8486 -1945.2485 0.3324 0.0000 0.0000 90.9886 -1158.2493 34.9257 ENERGY: 1110 122.6955 279.4825 287.2643 10.9634 -1945.7421 -1.8061 0.0000 0.0000 88.9904 -1158.1522 34.1587 ENERGY: 1120 125.6546 269.3652 287.6025 12.6578 -1948.0203 0.6676 0.0000 0.0000 93.6570 -1158.4155 35.9499 ENERGY: 1130 123.6079 265.5263 286.3497 10.1819 -1940.6498 2.3650 0.0000 0.0000 94.1628 -1158.4561 36.1441 ENERGY: 1140 124.4079 259.6532 289.0593 9.9536 -1937.2024 4.8908 0.0000 0.0000 90.9909 -1158.2467 34.9265 ENERGY: 1150 123.1955 266.0671 288.8301 10.8340 -1939.6444 -0.3498 0.0000 0.0000 92.8660 -1158.2014 35.6463 ENERGY: 1160 118.6576 266.5273 288.1980 11.2661 -1937.6453 2.4301 0.0000 0.0000 92.2966 -1158.2696 35.4277 ENERGY: 1170 118.7488 264.3465 289.0584 11.6690 -1932.3349 0.4261 0.0000 0.0000 89.8963 -1158.1898 34.5064 ENERGY: 1180 119.5999 270.7028 289.6367 11.1132 -1937.2410 -0.7752 0.0000 0.0000 88.8929 -1158.0708 34.1212 ENERGY: 1190 122.9871 270.1358 290.6919 10.8298 -1943.1312 3.6640 0.0000 0.0000 86.6890 -1158.1335 33.2753 TIMING: 1200 CPU: 15.056, 0.00625405/step Wall: 15.056, 0.00625405/step, 0.0066015 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1200 121.1592 264.2542 289.9283 9.6692 -1938.5764 2.1601 0.0000 0.0000 93.0594 -1158.3459 35.7205 ENERGY: 1210 123.0777 269.4624 287.9647 11.3107 -1942.7730 -0.7128 0.0000 0.0000 93.3085 -1158.3618 35.8162 ENERGY: 1220 130.4940 263.4013 289.4421 12.5391 -1944.7370 -2.9188 0.0000 0.0000 93.5336 -1158.2457 35.9025 ENERGY: 1230 121.8824 268.2880 289.5826 10.5798 -1947.5464 5.2046 0.0000 0.0000 93.8043 -1158.2046 36.0065 ENERGY: 1240 118.7382 272.8296 287.2269 9.7092 -1941.8331 3.2735 0.0000 0.0000 91.8201 -1158.2356 35.2448 ENERGY: 1250 123.6895 262.5421 286.4882 10.7729 -1939.4936 -0.8574 0.0000 0.0000 98.5549 -1158.3035 37.8300 ENERGY: 1260 122.0249 261.8451 283.0732 11.1820 -1938.3194 4.4910 0.0000 0.0000 97.4163 -1158.2870 37.3929 ENERGY: 1270 115.3481 265.3931 282.5665 10.0913 -1935.7818 4.6450 0.0000 0.0000 99.4231 -1158.3148 38.1632 ENERGY: 1280 126.2627 266.3492 283.6218 10.7299 -1940.3826 -2.0929 0.0000 0.0000 97.1314 -1158.3805 37.2835 ENERGY: 1290 124.6639 267.2043 282.1304 11.9971 -1938.9901 -5.3676 0.0000 0.0000 99.8864 -1158.4755 38.3410 TIMING: 1300 CPU: 15.7863, 0.00730286/step Wall: 15.7863, 0.00730285/step, 0.00750571 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1300 121.0591 270.2006 280.6267 10.3716 -1939.4177 1.9537 0.0000 0.0000 96.7370 -1158.4690 37.1322 ENERGY: 1310 128.0774 266.6623 282.6048 12.1262 -1944.5588 1.6219 0.0000 0.0000 95.0466 -1158.4195 36.4833 ENERGY: 1320 123.1842 273.0066 284.4561 11.8791 -1944.9137 -0.0851 0.0000 0.0000 94.1231 -1158.3498 36.1288 ENERGY: 1330 120.1148 272.3337 279.6651 11.9860 -1937.9503 1.0046 0.0000 0.0000 94.4997 -1158.3465 36.2734 ENERGY: 1340 121.7127 266.5192 280.3803 11.1206 -1933.3948 -0.7181 0.0000 0.0000 95.9347 -1158.4453 36.8242 ENERGY: 1350 123.0944 268.1326 280.6498 11.5638 -1940.2554 0.8228 0.0000 0.0000 97.4275 -1158.5644 37.3972 ENERGY: 1360 121.2004 270.0687 280.9487 12.8349 -1938.0106 -4.2059 0.0000 0.0000 98.6081 -1158.5557 37.8504 ENERGY: 1370 125.6399 265.1601 280.6470 11.0111 -1933.9323 -6.1683 0.0000 0.0000 99.1936 -1158.4490 38.0751 ENERGY: 1380 124.5419 273.8577 282.5092 10.1430 -1933.2880 -8.8659 0.0000 0.0000 92.7242 -1158.3778 35.5919 ENERGY: 1390 124.3714 263.1402 284.0836 10.3919 -1929.0601 -8.5460 0.0000 0.0000 97.1798 -1158.4392 37.3021 TIMING: 1400 CPU: 16.4249, 0.00638539/step Wall: 16.4249, 0.00638539/step, 0.00638539 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1400 124.1266 272.0916 283.3188 11.1977 -1936.7489 -11.3914 0.0000 0.0000 98.9530 -1158.4527 37.9828 ENERGY: 1410 124.8797 270.9009 284.3514 11.6378 -1939.5529 -7.4879 0.0000 0.0000 96.8595 -1158.4114 37.1792 ENERGY: 1420 121.7924 273.4915 283.7388 10.1104 -1939.7110 -5.7429 0.0000 0.0000 97.9121 -1158.4086 37.5832 ENERGY: 1430 120.1405 269.5892 282.9387 10.4448 -1932.4068 -4.5875 0.0000 0.0000 95.4733 -1158.4078 36.6471 ENERGY: 1440 118.4864 272.6890 282.0104 10.9813 -1938.1979 -2.1932 0.0000 0.0000 97.8006 -1158.4234 37.5404 ENERGY: 1450 122.2100 266.0314 283.8219 12.3745 -1938.4231 -1.2994 0.0000 0.0000 96.8922 -1158.3925 37.1917 ENERGY: 1460 124.1585 266.8943 281.9736 11.7620 -1936.3673 -2.5802 0.0000 0.0000 95.8011 -1158.3580 36.7729 ENERGY: 1470 123.8653 267.5046 279.5903 9.8650 -1933.5872 -1.3949 0.0000 0.0000 95.8510 -1158.3059 36.7921 ENERGY: 1480 124.6630 272.0500 282.2889 11.4743 -1935.4340 -8.9493 0.0000 0.0000 95.6185 -1158.2885 36.7029 ENERGY: 1490 122.8531 267.3420 283.7606 10.7842 -1931.3582 -12.6681 0.0000 0.0000 100.8898 -1158.3965 38.7262 TIMING: 1500 CPU: 17.0608, 0.006359/step Wall: 17.0608, 0.006359/step, 0.00618236 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1500 116.6917 273.2032 284.8614 11.6254 -1934.7233 -7.2650 0.0000 0.0000 97.1418 -1158.4649 37.2875 ENERGY: 1510 122.7806 270.6030 283.2568 11.7943 -1940.8443 -6.9312 0.0000 0.0000 100.8652 -1158.4757 38.7167 ENERGY: 1520 124.9222 275.4953 286.4883 10.7982 -1942.4385 -11.1201 0.0000 0.0000 97.5107 -1158.3439 37.4292 ENERGY: 1530 123.7539 268.4093 286.8829 10.3649 -1936.9128 -7.5906 0.0000 0.0000 96.7702 -1158.3222 37.1449 ENERGY: 1540 118.1646 277.4827 287.7342 10.9484 -1944.8948 -6.4271 0.0000 0.0000 98.5835 -1158.4085 37.8410 ENERGY: 1550 122.5572 270.6980 288.0336 11.7545 -1941.5760 -4.3966 0.0000 0.0000 94.5296 -1158.3997 36.2849 ENERGY: 1560 115.5602 269.0316 287.8084 10.4943 -1937.2396 -2.3398 0.0000 0.0000 98.2849 -1158.4001 37.7263 ENERGY: 1570 116.9822 268.2375 287.6124 10.3925 -1938.3304 -1.9512 0.0000 0.0000 98.6363 -1158.4207 37.8612 ENERGY: 1580 115.6255 271.0273 288.0239 10.9968 -1946.9674 2.6556 0.0000 0.0000 100.1417 -1158.4966 38.4390 ENERGY: 1590 113.5846 264.5260 288.7430 11.6696 -1941.0972 3.8818 0.0000 0.0000 100.2020 -1158.4903 38.4622 TIMING: 1600 CPU: 17.6983, 0.00637564/step Wall: 17.6983, 0.00637564/step, 0.00602144 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1600 107.7342 277.0464 285.5206 9.9441 -1947.9515 7.9107 0.0000 0.0000 101.3867 -1158.4088 38.9169 ENERGY: 1610 113.2735 271.9666 287.6981 11.0738 -1953.3783 7.2701 0.0000 0.0000 103.7026 -1158.3937 39.8059 ENERGY: 1620 111.3084 266.8280 289.0531 11.1708 -1950.0248 7.8451 0.0000 0.0000 105.3396 -1158.4797 40.4342 ENERGY: 1630 117.3546 262.7503 286.7268 10.3606 -1949.4069 7.6726 0.0000 0.0000 106.0457 -1158.4963 40.7053 ENERGY: 1640 124.0777 268.1990 286.2175 9.7901 -1960.6021 6.8406 0.0000 0.0000 107.0452 -1158.4321 41.0889 ENERGY: 1650 123.0190 267.7673 287.4358 10.9684 -1965.9122 10.8730 0.0000 0.0000 107.3823 -1158.4664 41.2183 ENERGY: 1660 120.0743 269.8627 288.4327 11.5952 -1966.7093 9.2968 0.0000 0.0000 108.8882 -1158.5594 41.7964 ENERGY: 1670 120.2088 275.9692 287.1669 10.8013 -1964.6179 5.8530 0.0000 0.0000 106.1306 -1158.4881 40.7379 ENERGY: 1680 125.5303 278.2480 286.2587 11.0560 -1961.1181 -2.9248 0.0000 0.0000 104.6162 -1158.3338 40.1566 ENERGY: 1690 127.0211 272.6590 286.9446 10.3198 -1958.2696 -4.4466 0.0000 0.0000 107.4085 -1158.3633 41.2284 TIMING: 1700 CPU: 18.3362, 0.00637909/step Wall: 18.3362, 0.0063791/step, 0.00584751 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1700 125.0734 273.8629 285.5916 10.9070 -1966.0964 -0.7540 0.0000 0.0000 112.8573 -1158.5582 43.3199 ENERGY: 1710 127.2207 275.6022 284.8597 12.6393 -1972.5376 0.5196 0.0000 0.0000 113.1664 -1158.5297 43.4385 ENERGY: 1720 125.4043 280.4676 284.2404 11.2563 -1968.8896 -3.8703 0.0000 0.0000 113.0505 -1158.3407 43.3941 ENERGY: 1730 123.1557 280.2155 282.1145 10.4924 -1966.2073 -1.2768 0.0000 0.0000 113.1961 -1158.3099 43.4499 ENERGY: 1740 119.9863 276.4458 282.1567 10.5861 -1965.1010 2.7818 0.0000 0.0000 114.6772 -1158.4670 44.0185 ENERGY: 1750 119.3910 276.9305 282.2140 12.6624 -1968.0398 7.3782 0.0000 0.0000 111.0160 -1158.4477 42.6131 ENERGY: 1760 118.2633 279.5597 280.2610 12.7293 -1967.3854 6.2434 0.0000 0.0000 112.0442 -1158.2845 43.0078 ENERGY: 1770 125.4201 280.4224 279.2244 11.8684 -1966.6896 3.4718 0.0000 0.0000 108.0763 -1158.2062 41.4847 ENERGY: 1780 119.6292 274.6054 280.3736 10.4191 -1960.8784 6.0567 0.0000 0.0000 111.4196 -1158.3747 42.7680 ENERGY: 1790 120.2383 275.7055 280.3355 9.9121 -1957.1154 -1.9711 0.0000 0.0000 114.4194 -1158.4756 43.9195 TIMING: 1800 CPU: 18.9681, 0.00631841/step Wall: 18.9681, 0.0063184/step, 0.00561636 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1800 125.8055 276.8297 282.3392 11.4414 -1958.5135 -6.2427 0.0000 0.0000 110.0249 -1158.3155 42.2327 ENERGY: 1810 125.3679 278.2751 282.9363 10.9206 -1960.4268 -6.4743 0.0000 0.0000 111.1943 -1158.2070 42.6816 ENERGY: 1820 123.9582 286.0943 284.5683 9.3597 -1957.5206 -14.6797 0.0000 0.0000 109.9444 -1158.2755 42.2018 ENERGY: 1830 133.9909 274.4193 280.7453 9.6910 -1957.5296 -12.1374 0.0000 0.0000 112.4376 -1158.3830 43.1588 ENERGY: 1840 129.7609 282.7176 282.3803 11.0595 -1959.4349 -17.4866 0.0000 0.0000 112.6348 -1158.3684 43.2345 ENERGY: 1850 124.3986 276.2649 285.8572 11.0586 -1956.1987 -9.3666 0.0000 0.0000 109.6367 -1158.3494 42.0837 ENERGY: 1860 123.6047 288.8476 287.0718 9.4502 -1965.7096 -9.9646 0.0000 0.0000 108.3088 -1158.3911 41.5740 ENERGY: 1870 129.2597 273.0240 286.4598 10.0207 -1965.2165 -0.9016 0.0000 0.0000 108.9514 -1158.4024 41.8206 ENERGY: 1880 128.1750 274.3318 286.8299 11.2856 -1970.0437 1.9200 0.0000 0.0000 109.1367 -1158.3648 41.8917 ENERGY: 1890 126.8151 275.3369 286.3021 12.1161 -1974.7851 6.8234 0.0000 0.0000 109.0188 -1158.3727 41.8465 TIMING: 1900 CPU: 19.5966, 0.0062855/step Wall: 19.5966, 0.00628551/step, 0.00541252 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1900 120.5977 278.8035 283.9737 10.9431 -1975.5640 11.3232 0.0000 0.0000 111.4808 -1158.4419 42.7915 ENERGY: 1910 118.9090 272.1735 282.8714 10.0246 -1973.0928 17.6201 0.0000 0.0000 113.0745 -1158.4197 43.4033 ENERGY: 1920 121.4799 269.6699 284.1697 11.5542 -1970.6445 12.8065 0.0000 0.0000 112.5763 -1158.3879 43.2120 ENERGY: 1930 122.5561 271.2842 282.9017 11.0833 -1968.0608 6.9518 0.0000 0.0000 114.7969 -1158.4869 44.0644 ENERGY: 1940 117.6524 276.9353 283.0417 10.1484 -1968.3548 9.9509 0.0000 0.0000 112.0831 -1158.5431 43.0227 ENERGY: 1950 126.7992 274.0947 283.1744 10.6570 -1967.6210 0.2875 0.0000 0.0000 114.1376 -1158.4707 43.8113 ENERGY: 1960 131.7905 267.9878 284.2136 10.4874 -1967.9043 -2.1012 0.0000 0.0000 117.1352 -1158.3912 44.9620 ENERGY: 1970 122.8722 274.7687 282.7074 11.9237 -1965.6597 -1.7629 0.0000 0.0000 116.6903 -1158.4602 44.7912 ENERGY: 1980 116.2594 277.7893 282.1265 10.5441 -1970.4798 2.4579 0.0000 0.0000 122.6999 -1158.6025 47.0980 ENERGY: 1990 122.0542 267.2781 285.2009 12.1318 -1969.3048 3.6313 0.0000 0.0000 120.4830 -1158.5254 46.2470 WRITING COORDINATES TO DCD FILE AT STEP 2000 REASSIGNING VELOCITIES AT STEP 2000 TO 75 KELVIN. TIMING: 2000 CPU: 20.2233, 0.00626632/step Wall: 20.2233, 0.00626632/step, 0.00522193 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2000 122.4489 261.9004 282.4743 11.1917 -1965.0945 3.3644 0.0000 0.0000 191.6867 -1092.0280 73.5783 ENERGY: 2010 134.8525 290.9204 286.7939 13.8059 -1970.7386 7.3738 0.0000 0.0000 145.6458 -1091.3462 55.9057 ENERGY: 2020 140.0826 300.3488 282.4514 11.9724 -1972.4791 6.9124 0.0000 0.0000 139.9829 -1090.7286 53.7320 ENERGY: 2030 138.0040 306.4729 285.1941 14.1482 -1974.9548 0.7860 0.0000 0.0000 139.6953 -1090.6543 53.6216 ENERGY: 2040 143.2106 289.2919 286.5902 10.1230 -1971.0788 1.1816 0.0000 0.0000 149.6407 -1091.0407 57.4391 ENERGY: 2050 137.1073 290.0063 286.9586 11.2986 -1970.5715 4.0435 0.0000 0.0000 149.9840 -1091.1732 57.5709 ENERGY: 2060 134.4989 291.4267 290.3840 14.3321 -1972.7400 6.2044 0.0000 0.0000 144.9525 -1090.9414 55.6395 ENERGY: 2070 141.2241 289.8665 288.2934 11.7963 -1970.7722 -2.7989 0.0000 0.0000 151.4969 -1090.8939 58.1516 ENERGY: 2080 132.2911 282.7412 287.5096 11.9867 -1960.9933 8.2368 0.0000 0.0000 147.1859 -1091.0420 56.4968 ENERGY: 2090 129.7890 294.1816 286.7422 10.4805 -1971.0505 7.6328 0.0000 0.0000 151.0732 -1091.1512 57.9889 TIMING: 2100 CPU: 20.8415, 0.00618251/step Wall: 20.8415, 0.0061825/step, 0.00498035 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2100 134.9275 297.0506 285.7080 13.4581 -1978.5485 6.6795 0.0000 0.0000 149.8533 -1090.8715 57.5207 ENERGY: 2110 136.8960 292.0434 285.5183 11.4727 -1976.8412 12.6773 0.0000 0.0000 147.6484 -1090.5852 56.6743 ENERGY: 2120 143.0711 296.6934 282.7895 12.2946 -1977.0482 4.7461 0.0000 0.0000 146.7812 -1090.6723 56.3415 ENERGY: 2130 142.9538 295.9984 283.3746 12.5777 -1977.1564 -0.0381 0.0000 0.0000 151.3287 -1090.9613 58.0870 ENERGY: 2140 132.8573 305.1595 285.1111 10.8027 -1976.8845 -2.2130 0.0000 0.0000 154.0870 -1091.0800 59.1458 ENERGY: 2150 140.7278 300.4644 283.2639 12.7887 -1977.0461 -8.3684 0.0000 0.0000 157.1741 -1090.9955 60.3307 ENERGY: 2160 149.8567 291.3467 282.5535 12.9338 -1974.3129 -9.5249 0.0000 0.0000 156.2919 -1090.8552 59.9921 ENERGY: 2170 144.1403 309.8488 284.2934 11.0329 -1981.1181 -10.1853 0.0000 0.0000 151.1906 -1090.7975 58.0340 ENERGY: 2180 136.5817 310.8459 285.3859 12.1661 -1983.3420 -4.6723 0.0000 0.0000 152.2552 -1090.7795 58.4427 ENERGY: 2190 142.7709 300.6240 284.1737 12.0144 -1986.3699 0.4472 0.0000 0.0000 155.5824 -1090.7572 59.7198 TIMING: 2200 CPU: 21.4578, 0.00616286/step Wall: 21.4578, 0.00616286/step, 0.00479333 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2200 145.5602 295.9579 284.2737 11.3494 -1980.1745 -5.2951 0.0000 0.0000 157.4486 -1090.8799 60.4361 ENERGY: 2210 139.2103 304.2243 286.2253 9.9321 -1983.0921 0.1305 0.0000 0.0000 152.3922 -1090.9773 58.4952 ENERGY: 2220 137.8703 302.3414 283.8063 10.1830 -1978.9346 2.2532 0.0000 0.0000 151.5973 -1090.8831 58.1901 ENERGY: 2230 146.4724 295.0385 285.8734 12.0843 -1981.1405 1.5530 0.0000 0.0000 149.4664 -1090.6525 57.3722 ENERGY: 2240 143.3406 292.7843 289.6961 13.2708 -1984.1138 5.6391 0.0000 0.0000 148.7207 -1090.6621 57.0859 ENERGY: 2250 137.7424 304.4442 289.8351 11.5584 -1985.7459 5.1447 0.0000 0.0000 146.1932 -1090.8280 56.1158 ENERGY: 2260 133.6826 296.8987 290.6119 13.3048 -1986.9465 13.1228 0.0000 0.0000 148.4822 -1090.8434 56.9944 ENERGY: 2270 142.1665 285.9610 291.0743 11.5687 -1983.4812 9.8138 0.0000 0.0000 152.1644 -1090.7325 58.4078 ENERGY: 2280 133.9290 303.7022 291.9735 10.6081 -1989.3711 6.9878 0.0000 0.0000 151.3202 -1090.8503 58.0837 ENERGY: 2290 131.8236 308.4399 290.9310 11.4539 -1998.9869 8.5827 0.0000 0.0000 156.5997 -1091.1561 60.1103 TIMING: 2300 CPU: 22.0809, 0.00623107/step Wall: 22.0809, 0.00623107/step, 0.0046733 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2300 135.8801 295.1075 291.9444 12.8655 -1988.4984 3.7179 0.0000 0.0000 157.8616 -1091.1215 60.5946 ENERGY: 2310 143.0671 292.7480 292.8204 10.6022 -1983.8570 -0.9204 0.0000 0.0000 154.7771 -1090.7627 59.4107 ENERGY: 2320 139.6828 304.5778 287.6158 9.1369 -1991.1354 0.5011 0.0000 0.0000 158.9224 -1090.6985 61.0018 ENERGY: 2330 137.7048 301.9264 291.4693 13.2048 -1990.8662 -2.7721 0.0000 0.0000 158.4101 -1090.9229 60.8052 ENERGY: 2340 140.4166 291.0856 293.8276 12.9211 -1997.6274 3.1788 0.0000 0.0000 165.1202 -1091.0775 63.3808 ENERGY: 2350 138.6976 299.3192 290.0823 10.7034 -2000.3221 8.0378 0.0000 0.0000 162.5336 -1090.9482 62.3880 ENERGY: 2360 137.7549 297.1823 289.3249 10.9208 -1994.2661 7.1779 0.0000 0.0000 161.0114 -1090.8938 61.8037 ENERGY: 2370 139.3914 286.3253 287.4361 12.1759 -1985.7765 3.2701 0.0000 0.0000 166.1546 -1091.0231 63.7779 ENERGY: 2380 132.2650 301.6478 286.0913 12.8212 -1986.4345 -2.0745 0.0000 0.0000 164.6770 -1091.0067 63.2107 ENERGY: 2390 140.4513 289.7048 284.2888 10.8356 -1982.0777 4.1791 0.0000 0.0000 161.8181 -1090.8001 62.1133 TIMING: 2400 CPU: 22.6981, 0.00617252/step Wall: 22.6981, 0.00617252/step, 0.00445793 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2400 126.3280 310.7786 285.8371 10.5482 -1984.8223 -1.6172 0.0000 0.0000 162.2058 -1090.7418 62.2621 ENERGY: 2410 134.5893 292.7468 290.3875 12.6482 -1981.5162 -3.2244 0.0000 0.0000 163.5275 -1090.8414 62.7695 ENERGY: 2420 130.2541 293.4873 287.0381 11.8900 -1985.2310 5.5029 0.0000 0.0000 166.0952 -1090.9633 63.7551 ENERGY: 2430 135.3762 300.6178 287.1113 12.0979 -1990.0929 -2.5840 0.0000 0.0000 166.5294 -1090.9443 63.9217 ENERGY: 2440 132.2012 300.0457 297.0008 12.5819 -1994.0603 -4.4741 0.0000 0.0000 165.8169 -1090.8879 63.6482 ENERGY: 2450 142.4906 296.4821 296.6159 11.4027 -1999.0215 -8.8046 0.0000 0.0000 169.9271 -1090.9076 65.2260 ENERGY: 2460 137.4299 301.3274 294.2147 11.4264 -2005.3512 -0.1150 0.0000 0.0000 170.1069 -1090.9609 65.2949 ENERGY: 2470 145.1801 294.2636 297.2251 11.7554 -2006.3854 -5.3650 0.0000 0.0000 172.3437 -1090.9825 66.1535 ENERGY: 2480 141.0128 300.0247 294.6458 12.8449 -2010.0285 -1.3145 0.0000 0.0000 171.9341 -1090.8806 65.9963 ENERGY: 2490 136.6340 302.3706 293.9490 12.4133 -2011.3705 2.9661 0.0000 0.0000 172.2160 -1090.8215 66.1045 TIMING: 2500 CPU: 23.3216, 0.00623418/step Wall: 23.3216, 0.00623418/step, 0.00432929 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2500 134.2932 298.7783 297.5257 13.7694 -2013.1846 6.2036 0.0000 0.0000 171.7289 -1090.8855 65.9176 ENERGY: 2510 135.0984 298.1173 301.2840 12.2559 -2015.3861 0.0462 0.0000 0.0000 177.4935 -1091.0907 68.1303 ENERGY: 2520 133.9959 297.5903 301.0977 11.9912 -2012.3195 -1.0664 0.0000 0.0000 177.6791 -1091.0317 68.2015 ENERGY: 2530 133.4502 294.2228 299.2507 11.0237 -2007.5502 1.6090 0.0000 0.0000 177.2314 -1090.7624 68.0297 ENERGY: 2540 143.4600 291.0373 302.4318 14.8749 -2021.6381 -0.2307 0.0000 0.0000 179.4109 -1090.6538 68.8663 ENERGY: 2550 138.2120 299.3959 305.7779 15.4797 -2026.9576 -2.7751 0.0000 0.0000 180.0635 -1090.8037 69.1167 ENERGY: 2560 131.5264 306.3352 304.1007 13.8015 -2029.6240 0.5571 0.0000 0.0000 182.2474 -1091.0556 69.9550 ENERGY: 2570 139.6063 314.2570 303.8660 12.3236 -2039.1296 4.8464 0.0000 0.0000 173.2675 -1090.9627 66.5082 ENERGY: 2580 142.1638 307.1962 305.0826 14.3579 -2038.7913 6.6317 0.0000 0.0000 172.5521 -1090.8071 66.2335 ENERGY: 2590 140.0750 305.4431 304.9775 14.5476 -2033.0759 -5.2195 0.0000 0.0000 182.3312 -1090.9211 69.9872 TIMING: 2600 CPU: 23.9484, 0.00626883/step Wall: 23.9484, 0.00626883/step, 0.00417922 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2600 141.1696 304.2799 304.2689 14.3001 -2031.2614 -6.1375 0.0000 0.0000 182.3088 -1091.0716 69.9786 ENERGY: 2610 143.5667 307.9443 302.1263 15.5467 -2026.4654 -9.2369 0.0000 0.0000 175.4984 -1091.0199 67.3645 ENERGY: 2620 139.6880 312.0400 302.1910 15.1821 -2027.5876 -2.9059 0.0000 0.0000 170.5984 -1090.7940 65.4836 ENERGY: 2630 139.4652 308.4144 306.4186 15.8152 -2014.1439 -9.8167 0.0000 0.0000 163.0891 -1090.7582 62.6012 ENERGY: 2640 135.1484 298.0484 305.9848 16.2314 -2016.0703 -0.4444 0.0000 0.0000 170.0372 -1091.0644 65.2682 ENERGY: 2650 132.8668 306.3495 305.8595 14.2039 -2013.2393 -5.2302 0.0000 0.0000 168.0128 -1091.1769 64.4911 ENERGY: 2660 134.7088 291.5741 306.9260 15.5432 -2014.7924 2.0869 0.0000 0.0000 172.9245 -1091.0288 66.3765 ENERGY: 2670 147.2697 297.3365 306.5339 16.4613 -2026.8358 -1.2010 0.0000 0.0000 169.6369 -1090.7986 65.1145 ENERGY: 2680 145.0510 317.3090 306.1849 15.3493 -2035.8762 -12.4006 0.0000 0.0000 173.5257 -1090.8570 66.6072 ENERGY: 2690 144.3604 310.2631 305.5792 12.9840 -2034.0236 -6.2511 0.0000 0.0000 176.1422 -1090.9458 67.6116 TIMING: 2700 CPU: 24.5823, 0.00633849/step Wall: 24.5823, 0.0063385/step, 0.0040496 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2700 145.0539 314.3261 307.3197 12.6784 -2038.0768 -6.9436 0.0000 0.0000 174.7846 -1090.8576 67.0905 ENERGY: 2710 156.2534 299.5184 310.4109 16.2262 -2043.3650 -4.3564 0.0000 0.0000 174.4548 -1090.8575 66.9639 ENERGY: 2720 141.4575 318.3273 308.3944 13.7462 -2037.9903 -8.4134 0.0000 0.0000 173.4872 -1090.9912 66.5925 ENERGY: 2730 136.3704 314.5500 298.4458 12.6384 -2035.8148 7.5092 0.0000 0.0000 175.2975 -1091.0035 67.2874 ENERGY: 2740 137.0997 318.9619 301.7027 13.8644 -2047.1311 7.8553 0.0000 0.0000 176.7890 -1090.8581 67.8598 ENERGY: 2750 135.7993 311.2673 303.0203 16.1314 -2041.4433 11.6410 0.0000 0.0000 172.7901 -1090.7938 66.3249 ENERGY: 2760 138.4835 307.0500 298.0832 13.9890 -2039.7810 18.2352 0.0000 0.0000 173.0698 -1090.8703 66.4323 ENERGY: 2770 133.9205 307.2289 297.0813 13.8025 -2040.2708 20.5256 0.0000 0.0000 176.7841 -1090.9277 67.8580 ENERGY: 2780 136.0815 296.1407 300.0271 14.5880 -2034.7767 13.6010 0.0000 0.0000 183.4126 -1090.9258 70.4023 ENERGY: 2790 140.4412 298.9796 301.1977 14.7867 -2039.3159 13.5112 0.0000 0.0000 179.5356 -1090.8639 68.9141 TIMING: 2800 CPU: 25.2274, 0.00645069/step Wall: 25.2274, 0.00645068/step, 0.00394208 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2800 136.2839 312.1253 300.1564 12.8185 -2045.7568 12.1474 0.0000 0.0000 181.3222 -1090.9030 69.5999 ENERGY: 2810 133.8913 310.3155 298.9632 15.2968 -2039.8324 8.0587 0.0000 0.0000 182.3446 -1090.9622 69.9924 ENERGY: 2820 136.5582 309.2519 300.1868 14.6658 -2029.4745 -4.1398 0.0000 0.0000 182.0092 -1090.9424 69.8636 ENERGY: 2830 136.4904 314.5780 303.7291 12.8068 -2025.1587 -5.3695 0.0000 0.0000 172.1242 -1090.7997 66.0693 ENERGY: 2840 140.6767 308.1067 300.7607 12.7004 -2023.4989 0.4383 0.0000 0.0000 170.0623 -1090.7538 65.2778 ENERGY: 2850 134.6112 307.2067 302.1057 14.3287 -2022.1350 -8.8185 0.0000 0.0000 181.8077 -1090.8935 69.7863 ENERGY: 2860 133.1032 294.4683 306.5839 11.9499 -2013.8093 -7.6363 0.0000 0.0000 184.3116 -1091.0287 70.7474 ENERGY: 2870 140.7648 295.3688 304.6504 12.0416 -2019.9313 -3.0434 0.0000 0.0000 179.1688 -1090.9802 68.7733 ENERGY: 2880 146.7646 304.9708 298.8725 12.3734 -2027.9297 -5.3295 0.0000 0.0000 179.4998 -1090.7780 68.9004 ENERGY: 2890 143.4624 310.9316 298.8901 13.7031 -2033.4482 -3.6549 0.0000 0.0000 179.4655 -1090.6504 68.8872 TIMING: 2900 CPU: 25.8594, 0.00632063/step Wall: 25.8594, 0.00632063/step, 0.00368703 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2900 139.9609 316.8585 299.6485 14.1684 -2042.3710 0.5896 0.0000 0.0000 180.3395 -1090.8056 69.2227 ENERGY: 2910 148.2313 310.2374 302.5406 14.5353 -2044.8863 -3.7807 0.0000 0.0000 182.0817 -1091.0407 69.8914 ENERGY: 2920 151.7918 306.2190 300.4011 13.7378 -2039.2748 -4.5165 0.0000 0.0000 180.5786 -1091.0630 69.3145 ENERGY: 2930 138.2834 324.1740 297.8388 14.1023 -2036.0580 -12.2670 0.0000 0.0000 183.0264 -1090.9000 70.2541 ENERGY: 2940 150.5431 315.3831 301.2048 15.6174 -2045.4953 -2.1554 0.0000 0.0000 174.0423 -1090.8600 66.8055 ENERGY: 2950 146.4752 305.2164 296.3864 12.7748 -2030.5205 3.3736 0.0000 0.0000 175.2259 -1091.0682 67.2599 ENERGY: 2960 137.5670 301.2197 295.7424 12.5220 -2021.4715 3.5132 0.0000 0.0000 179.7957 -1091.1115 69.0140 ENERGY: 2970 137.7400 300.5805 298.1139 14.8597 -2020.6768 2.4485 0.0000 0.0000 176.0638 -1090.8704 67.5815 ENERGY: 2980 142.7119 302.8838 299.7029 16.9692 -2015.0886 -4.1426 0.0000 0.0000 166.2682 -1090.6952 63.8215 ENERGY: 2990 137.1738 303.9317 301.6058 13.5387 -2016.0525 -0.7058 0.0000 0.0000 169.5960 -1090.9122 65.0989 WRITING COORDINATES TO DCD FILE AT STEP 3000 REASSIGNING VELOCITIES AT STEP 3000 TO 100 KELVIN. TIMING: 3000 CPU: 26.4889, 0.00629496/step Wall: 26.4889, 0.00629496/step, 0.0034972 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3000 136.4480 300.3077 302.1865 13.3804 -2032.0712 6.2470 0.0000 0.0000 262.1707 -1011.3309 100.6333 ENERGY: 3010 159.2239 320.2825 307.7038 19.8779 -2025.8609 1.6071 0.0000 0.0000 206.7237 -1010.4419 79.3502 ENERGY: 3020 161.4957 326.8358 303.3021 17.5410 -2027.2322 -2.8749 0.0000 0.0000 211.3647 -1009.5678 81.1316 ENERGY: 3030 159.4299 335.1704 304.8298 17.4588 -2031.8089 -2.3330 0.0000 0.0000 207.7277 -1009.5254 79.7356 ENERGY: 3040 151.1946 318.1155 303.7280 14.4885 -2025.3677 4.4067 0.0000 0.0000 223.3012 -1010.1333 85.7134 ENERGY: 3050 158.2441 317.7028 307.0072 17.2257 -2035.4078 8.8580 0.0000 0.0000 216.2563 -1010.1138 83.0092 ENERGY: 3060 151.7167 348.1538 303.8859 16.4180 -2051.8886 2.4389 0.0000 0.0000 219.5860 -1009.6892 84.2873 ENERGY: 3070 153.4647 337.8033 306.4027 16.9139 -2049.1209 -1.9379 0.0000 0.0000 226.8118 -1009.6623 87.0610 ENERGY: 3080 163.3421 322.8352 308.5003 16.6441 -2052.9416 3.8217 0.0000 0.0000 227.8556 -1009.9426 87.4616 ENERGY: 3090 168.6114 323.4978 308.1829 15.5299 -2055.4102 13.5257 0.0000 0.0000 216.2699 -1009.7926 83.0145 TIMING: 3100 CPU: 27.1237, 0.00634725/step Wall: 27.1237, 0.00634726/step, 0.00334994 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3100 150.8829 346.5066 309.1294 16.1933 -2056.9405 8.0978 0.0000 0.0000 216.7737 -1009.3568 83.2079 ENERGY: 3110 156.8696 346.8399 308.6105 17.2764 -2065.4633 12.0917 0.0000 0.0000 214.5947 -1009.1805 82.3714 ENERGY: 3120 168.7737 327.6589 306.9814 12.8564 -2053.9654 7.3769 0.0000 0.0000 220.7290 -1009.5891 84.7261 ENERGY: 3130 164.5636 313.3048 307.2738 14.9640 -2043.6976 13.9945 0.0000 0.0000 219.7031 -1009.8939 84.3323 ENERGY: 3140 160.7963 323.1614 312.3955 17.6295 -2048.4809 1.9227 0.0000 0.0000 222.7370 -1009.8385 85.4968 ENERGY: 3150 161.6461 338.0822 308.6605 17.6591 -2049.7084 -1.8251 0.0000 0.0000 215.8522 -1009.6333 82.8541 ENERGY: 3160 164.6036 332.3480 307.3223 13.9059 -2039.0982 2.8022 0.0000 0.0000 208.6130 -1009.5031 80.0754 ENERGY: 3170 167.2387 336.4767 304.5037 13.2185 -2037.6313 2.0444 0.0000 0.0000 204.7782 -1009.3711 78.6034 ENERGY: 3180 165.9263 342.0526 303.3075 17.4745 -2044.1768 -2.8186 0.0000 0.0000 208.9993 -1009.2351 80.2237 ENERGY: 3190 161.5112 334.6052 302.2400 16.1691 -2047.2173 7.3922 0.0000 0.0000 216.0667 -1009.2330 82.9365 TIMING: 3200 CPU: 27.7481, 0.00624448/step Wall: 27.7481, 0.00624447/step, 0.00312223 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3200 166.5918 323.2394 303.6186 14.4051 -2044.3592 8.8931 0.0000 0.0000 218.1217 -1009.4895 83.7253 ENERGY: 3210 164.3183 310.0226 302.2521 15.1305 -2031.8112 3.9074 0.0000 0.0000 226.3086 -1009.8716 86.8678 ENERGY: 3220 158.1100 329.3132 302.3626 15.4213 -2044.5831 8.7857 0.0000 0.0000 220.7827 -1009.8076 84.7467 ENERGY: 3230 149.4976 336.2616 302.9066 14.9292 -2051.5691 14.8720 0.0000 0.0000 223.4631 -1009.6389 85.7755 ENERGY: 3240 162.6087 332.9705 304.1584 15.3767 -2051.7565 10.3394 0.0000 0.0000 216.6289 -1009.6739 83.1523 ENERGY: 3250 162.2759 320.9673 309.6641 18.3259 -2041.4993 8.3567 0.0000 0.0000 212.0134 -1009.8960 81.3806 ENERGY: 3260 159.3897 331.5887 309.5080 13.8373 -2047.4619 8.6275 0.0000 0.0000 214.6684 -1009.8423 82.3997 ENERGY: 3270 154.1998 346.4824 305.3917 14.2486 -2043.3243 -0.4410 0.0000 0.0000 213.8860 -1009.5568 82.0994 ENERGY: 3280 171.6579 318.2105 304.6252 15.5843 -2037.8801 -10.4739 0.0000 0.0000 228.5397 -1009.7364 87.7242 ENERGY: 3290 166.9751 321.5788 303.2486 18.4552 -2039.6633 -8.5783 0.0000 0.0000 227.8664 -1010.1176 87.4657 TIMING: 3300 CPU: 28.3717, 0.00623572/step Wall: 28.3717, 0.00623572/step, 0.00294465 hours remaining, 78655 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3300 157.2418 339.9086 304.9878 13.7651 -2039.9388 -6.0812 0.0000 0.0000 219.9641 -1010.1525 84.4325 ENERGY: 3310 157.9085 349.7208 305.1997 13.9064 -2045.7932 -5.3588 0.0000 0.0000 214.6937 -1009.7228 82.4095 ENERGY: 3320 168.9755 332.7891 304.8590 17.1488 -2046.3675 -0.6716 0.0000 0.0000 213.7950 -1009.4716 82.0645 ENERGY: 3330 162.1713 334.6685 305.7771 15.8756 -2046.7831 -1.6944 0.0000 0.0000 220.1479 -1009.8371 84.5030 ENERGY: 3340 154.7939 318.3540 305.0159 15.0597 -2035.4061 2.4074 0.0000 0.0000 229.5300 -1010.2452 88.1043 ENERGY: 3350 153.3603 324.2206 306.8602 17.4261 -2030.8592 -12.4420 0.0000 0.0000 231.2955 -1010.1384 88.7820 ENERGY: 3360 163.5130 308.0616 311.0980 14.6518 -2039.4805 7.8166 0.0000 0.0000 224.5179 -1009.8217 86.1804 ENERGY: 3370 158.3309 319.5697 309.9004 14.4896 -2046.9555 8.8737 0.0000 0.0000 225.8661 -1009.9251 86.6979 ENERGY: 3380 151.5049 333.1191 303.6663 16.2975 -2051.6195 8.1952 0.0000 0.0000 228.7573 -1010.0791 87.8077 ENERGY: 3390 154.9394 334.7963 303.1516 18.6503 -2047.5561 3.7011 0.0000 0.0000 222.5739 -1009.7435 85.4342 TIMING: 3400 CPU: 28.9949, 0.00623221/step Wall: 28.9949, 0.00623221/step, 0.00276987 hours remaining, 78671 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3400 157.7259 342.0401 302.5254 16.9665 -2055.5684 11.6962 0.0000 0.0000 215.3801 -1009.2342 82.6729 ENERGY: 3410 172.3047 336.1377 304.4031 14.8783 -2058.4297 6.0336 0.0000 0.0000 215.4884 -1009.1838 82.7145 ENERGY: 3420 150.4040 337.6226 302.0212 16.5299 -2047.5152 4.5995 0.0000 0.0000 226.6467 -1009.6913 86.9976 ENERGY: 3430 151.2204 339.2182 301.4296 18.5103 -2046.7267 4.4808 0.0000 0.0000 221.9222 -1009.9452 85.1841 ENERGY: 3440 158.6354 336.0542 300.8833 18.7391 -2047.0301 -2.8552 0.0000 0.0000 225.8256 -1009.7476 86.6824 ENERGY: 3450 169.0806 330.6770 305.2188 17.1203 -2038.7940 -8.6941 0.0000 0.0000 216.0615 -1009.3299 82.9345 ENERGY: 3460 150.8738 328.7802 306.5194 17.7522 -2024.7013 -0.5064 0.0000 0.0000 211.9817 -1009.3005 81.3684 ENERGY: 3470 162.2817 326.5867 302.1126 17.7402 -2032.0663 -5.7235 0.0000 0.0000 219.4775 -1009.5911 84.2457 ENERGY: 3480 165.6511 329.1518 302.4903 18.6740 -2035.3773 -8.0446 0.0000 0.0000 217.9542 -1009.5006 83.6610 ENERGY: 3490 167.6012 328.0065 303.4403 17.0915 -2043.0851 0.4557 0.0000 0.0000 217.1984 -1009.2915 83.3709 TIMING: 3500 CPU: 29.6234, 0.00628542/step Wall: 29.6234, 0.00628542/step, 0.00261892 hours remaining, 78687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3500 166.6224 333.9156 305.2669 15.5816 -2051.2432 4.1319 0.0000 0.0000 216.2846 -1009.4402 83.0201 ENERGY: 3510 159.2282 339.2152 300.8695 14.6116 -2049.4687 -2.9628 0.0000 0.0000 228.6834 -1009.8235 87.7793 ENERGY: 3520 163.7128 325.9824 302.0685 17.8547 -2035.0512 -6.9803 0.0000 0.0000 222.6510 -1009.7621 85.4638 ENERGY: 3530 170.1122 321.1801 306.5622 16.9294 -2044.3935 -4.4564 0.0000 0.0000 224.6207 -1009.4453 86.2199 ENERGY: 3540 160.4191 335.7106 306.8358 15.5208 -2047.3088 -2.6496 0.0000 0.0000 222.1874 -1009.2848 85.2859 ENERGY: 3550 166.3944 325.0081 304.1324 15.3573 -2035.3381 -8.5206 0.0000 0.0000 223.4275 -1009.5390 85.7619 ENERGY: 3560 157.7899 328.7411 297.7973 14.9933 -2028.9069 -9.3625 0.0000 0.0000 229.1747 -1009.7730 87.9679 ENERGY: 3570 164.4512 334.2599 292.3786 16.5222 -2036.9904 -4.2484 0.0000 0.0000 224.0010 -1009.6259 85.9820 ENERGY: 3580 160.2653 318.9340 294.1392 17.4796 -2023.2508 -3.7179 0.0000 0.0000 226.5682 -1009.5824 86.9674 ENERGY: 3590 153.3326 326.3783 298.8947 16.8930 -2028.3941 -5.0606 0.0000 0.0000 228.1315 -1009.8245 87.5675 TIMING: 3600 CPU: 30.2476, 0.00624192/step Wall: 30.2476, 0.00624192/step, 0.00242741 hours remaining, 78695 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3600 150.5972 328.5791 297.2181 12.7815 -2037.7712 3.6940 0.0000 0.0000 234.8742 -1010.0270 90.1557 ENERGY: 3610 155.7885 314.3691 302.1586 18.5615 -2032.0692 2.2770 0.0000 0.0000 229.1724 -1009.7422 87.9671 ENERGY: 3620 154.3160 323.3288 300.6927 19.2835 -2027.1062 -1.5268 0.0000 0.0000 221.6399 -1009.3722 85.0757 ENERGY: 3630 158.5269 320.5712 301.8059 16.0421 -2034.9786 7.2454 0.0000 0.0000 221.3060 -1009.4811 84.9476 ENERGY: 3640 162.1877 317.5415 304.1721 14.3054 -2039.0045 10.9109 0.0000 0.0000 220.0308 -1009.8561 84.4581 ENERGY: 3650 145.6005 327.2438 300.6570 15.6974 -2037.3096 8.5176 0.0000 0.0000 229.5145 -1010.0786 88.0984 ENERGY: 3660 155.0533 322.9440 298.5972 16.2315 -2033.1515 7.0637 0.0000 0.0000 223.3727 -1009.8891 85.7409 ENERGY: 3670 155.4461 319.9622 297.2506 16.5906 -2031.7106 10.2347 0.0000 0.0000 222.4831 -1009.7434 85.3994 ENERGY: 3680 160.6517 316.8757 304.0263 14.0610 -2026.3467 -3.4023 0.0000 0.0000 224.2950 -1009.8392 86.0949 ENERGY: 3690 161.1378 316.9894 301.4211 14.6978 -2020.5068 -0.9721 0.0000 0.0000 217.4554 -1009.7774 83.4695 TIMING: 3700 CPU: 30.8741, 0.00626458/step Wall: 30.8741, 0.00626457/step, 0.00226221 hours remaining, 78703 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3700 161.4599 332.8185 301.5137 17.4778 -2032.4949 -7.7061 0.0000 0.0000 217.3988 -1009.5323 83.4478 ENERGY: 3710 160.6170 339.7133 303.8864 19.5283 -2036.9029 -10.0410 0.0000 0.0000 213.8444 -1009.3545 82.0834 ENERGY: 3720 159.7015 333.6419 305.0556 15.2504 -2035.9118 -12.2672 0.0000 0.0000 224.9061 -1009.6234 86.3295 ENERGY: 3730 153.1833 327.5219 305.3943 14.2819 -2035.2587 -5.5635 0.0000 0.0000 230.5321 -1009.9087 88.4890 ENERGY: 3740 153.5283 334.9566 308.7093 18.8050 -2039.1017 -9.0679 0.0000 0.0000 222.3109 -1009.8594 85.3333 ENERGY: 3750 149.8956 326.7663 308.8974 19.2486 -2031.6996 -0.7998 0.0000 0.0000 218.1001 -1009.5914 83.7170 ENERGY: 3760 155.6462 316.4058 306.5327 16.9130 -2030.4928 11.4583 0.0000 0.0000 214.1271 -1009.4098 82.1920 ENERGY: 3770 156.1427 328.2115 308.2963 15.9485 -2037.6132 7.5294 0.0000 0.0000 212.1279 -1009.3569 81.4246 ENERGY: 3780 145.4899 331.0679 307.7832 15.1889 -2036.4268 10.5166 0.0000 0.0000 216.9349 -1009.4454 83.2697 ENERGY: 3790 154.1248 328.6419 303.8002 17.5582 -2046.4445 11.0594 0.0000 0.0000 221.6546 -1009.6055 85.0813 TIMING: 3800 CPU: 31.5084, 0.00634307/step Wall: 31.5084, 0.00634308/step, 0.00211436 hours remaining, 78703 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3800 162.5667 325.2407 302.3762 16.1700 -2043.6889 8.9608 0.0000 0.0000 218.7308 -1009.6437 83.9591 ENERGY: 3810 153.3465 336.1996 305.8813 15.5838 -2048.9549 1.1396 0.0000 0.0000 227.0538 -1009.7504 87.1538 ENERGY: 3820 155.1212 334.7155 312.1598 14.5843 -2044.2728 -5.5496 0.0000 0.0000 223.4727 -1009.7687 85.7792 ENERGY: 3830 162.2559 341.8321 306.7431 15.4428 -2041.2682 -12.3155 0.0000 0.0000 217.6879 -1009.6219 83.5588 ENERGY: 3840 164.6193 339.3241 303.7662 17.0515 -2040.8079 -8.3669 0.0000 0.0000 214.9264 -1009.4873 82.4988 ENERGY: 3850 159.3809 349.9026 307.2770 16.5229 -2044.7914 -9.7144 0.0000 0.0000 211.9788 -1009.4435 81.3673 ENERGY: 3860 164.2103 354.2296 301.9953 15.1088 -2049.7846 -4.7808 0.0000 0.0000 209.5230 -1009.4983 80.4247 ENERGY: 3870 149.9778 339.3254 300.3372 14.6550 -2044.2036 6.1370 0.0000 0.0000 224.0470 -1009.7242 85.9997 ENERGY: 3880 156.3431 329.0757 304.7520 17.9004 -2046.6078 5.9740 0.0000 0.0000 222.7442 -1009.8185 85.4996 ENERGY: 3890 147.7181 335.0956 304.5366 17.9678 -2044.0279 4.3510 0.0000 0.0000 224.5603 -1009.7984 86.1967 TIMING: 3900 CPU: 32.1406, 0.00632215/step Wall: 32.1406, 0.00632215/step, 0.00193177 hours remaining, 78711 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3900 146.2825 338.9419 304.5370 13.1797 -2036.4413 0.0898 0.0000 0.0000 223.7212 -1009.6891 85.8746 ENERGY: 3910 157.3898 329.8286 306.6985 13.8120 -2034.3093 1.7781 0.0000 0.0000 215.1831 -1009.6193 82.5973 ENERGY: 3920 167.7918 330.1314 306.0844 17.8462 -2045.3035 -7.8057 0.0000 0.0000 221.4952 -1009.7602 85.0202 ENERGY: 3930 160.8584 340.1429 302.2004 19.3713 -2041.5405 -15.9555 0.0000 0.0000 225.0379 -1009.8850 86.3801 ENERGY: 3940 152.2868 346.0781 293.6811 17.0583 -2025.8948 -14.8736 0.0000 0.0000 221.7660 -1009.8980 85.1241 ENERGY: 3950 164.3107 337.2475 297.5638 15.9635 -2015.4008 -29.7045 0.0000 0.0000 220.1076 -1009.9122 84.4875 ENERGY: 3960 162.0257 342.9056 301.2540 16.4158 -2029.5882 -25.0706 0.0000 0.0000 222.0632 -1009.9946 85.2382 ENERGY: 3970 164.6052 328.1029 302.9677 17.9696 -2031.4212 -18.2316 0.0000 0.0000 226.0288 -1009.9786 86.7604 ENERGY: 3980 165.1990 320.8025 301.7632 17.5069 -2030.8514 -8.0160 0.0000 0.0000 223.8018 -1009.7939 85.9056 ENERGY: 3990 163.8311 323.0332 301.3352 15.3900 -2028.3074 -3.1573 0.0000 0.0000 218.2586 -1009.6164 83.7778 WRITING COORDINATES TO DCD FILE AT STEP 4000 REASSIGNING VELOCITIES AT STEP 4000 TO 125 KELVIN. TIMING: 4000 CPU: 32.7748, 0.00634146/step Wall: 32.7748, 0.00634146/step, 0.00176152 hours remaining, 78743 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4000 155.5466 324.1467 299.2191 15.3798 -2031.7194 -0.6622 0.0000 0.0000 314.1057 -923.9837 120.5684 ENERGY: 4010 170.0736 344.3242 308.7843 19.5402 -2023.1683 1.7304 0.0000 0.0000 255.5045 -923.2111 98.0745 ENERGY: 4020 184.6294 344.4683 308.2007 18.6120 -2022.2691 -9.3899 0.0000 0.0000 253.0797 -922.6689 97.1438 ENERGY: 4030 174.0169 349.5325 307.7635 16.6191 -2019.9073 -15.5408 0.0000 0.0000 264.5420 -922.9741 101.5435 ENERGY: 4040 175.3447 349.4962 308.9850 15.4954 -2021.6181 -17.4750 0.0000 0.0000 266.3269 -923.4449 102.2287 ENERGY: 4050 189.1510 342.6179 303.9170 18.7031 -2020.8627 -23.1082 0.0000 0.0000 266.2260 -923.3561 102.1899 ENERGY: 4060 186.7035 354.8900 306.1402 21.8922 -2036.5458 -16.0795 0.0000 0.0000 260.0724 -922.9270 99.8279 ENERGY: 4070 177.3495 357.8394 312.3093 16.3049 -2042.0344 -13.1588 0.0000 0.0000 268.3805 -923.0096 103.0169 ENERGY: 4080 175.7214 352.0857 310.2592 18.2768 -2039.0692 -6.5437 0.0000 0.0000 266.0035 -923.2663 102.1045 ENERGY: 4090 171.4427 352.2474 306.3019 14.9160 -2024.5570 -8.8745 0.0000 0.0000 265.3877 -923.1357 101.8682 TIMING: 4100 CPU: 33.4095, 0.00634784/step Wall: 33.4095, 0.00634784/step, 0.00158696 hours remaining, 78743 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4100 168.8068 347.9625 304.1083 17.2164 -2018.3381 -1.3857 0.0000 0.0000 258.7926 -922.8372 99.3367 ENERGY: 4110 176.0354 343.6310 305.2363 19.3481 -2030.6312 9.2657 0.0000 0.0000 254.3223 -922.7922 97.6208 ENERGY: 4120 174.6116 341.3199 303.8254 18.2963 -2033.8866 7.4615 0.0000 0.0000 265.4466 -922.9255 101.8908 ENERGY: 4130 185.3673 350.4776 305.1015 14.7562 -2041.2312 2.1199 0.0000 0.0000 260.6126 -922.7961 100.0353 ENERGY: 4140 182.1728 344.6788 307.3305 16.1808 -2039.9244 4.6521 0.0000 0.0000 262.3322 -922.5773 100.6953 ENERGY: 4150 176.4313 360.4978 305.3834 17.0240 -2039.0173 -6.2144 0.0000 0.0000 263.3511 -922.5440 101.0864 ENERGY: 4160 174.6815 364.5232 301.1439 16.9078 -2044.0115 -0.0948 0.0000 0.0000 264.1737 -922.6763 101.4022 ENERGY: 4170 188.4961 371.3924 307.4360 15.3708 -2059.7934 -2.6587 0.0000 0.0000 256.9914 -922.7654 98.6453 ENERGY: 4180 181.7702 368.4400 307.0468 16.6210 -2055.8344 3.9246 0.0000 0.0000 255.2711 -922.7606 97.9850 ENERGY: 4190 196.1176 352.1448 303.5289 19.0775 -2055.2891 0.1972 0.0000 0.0000 261.4906 -922.7324 100.3723 Info: Load balance cycle 3 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 493=5.95 dCurOverload=5.94577 max=0.465812 avg=0.0783434 Info: Ignoring donor 0 because no computes Info: Refinement at overLoad=1.02 Info: min = 1.53542e-05 processor 70 Info: max = 0.391965 processor 0 Info: total = 10.028 average = 0.0783434 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=5.95 Info: min = 1.53542e-05 processor 70 Info: max = 0.391965 processor 0 Info: total = 10.028 average = 0.0783434 Info: Testing curOverload 246=3.48 [min,max]=0, 493 Info: Ignoring donor 0 because no computes Info: Refinement at overLoad=3.48 Info: min = 1.53542e-05 processor 70 Info: max = 0.391965 processor 0 Info: total = 10.028 average = 0.0783434 Info: Refine: No solution found for overLoad = 3.48 Info: Testing curOverload 369=4.71 [min,max]=246, 493 Info: Ignoring donor 0 because no computes Info: Refinement at overLoad=4.71 Info: min = 1.53542e-05 processor 70 Info: max = 0.391965 processor 0 Info: total = 10.028 average = 0.0783434 Info: Testing curOverload 307=4.09 [min,max]=246, 369 Info: Ignoring donor 0 because no computes Info: Refinement at overLoad=4.09 Info: min = 1.53542e-05 processor 70 Info: max = 0.391965 processor 0 Info: total = 10.028 average = 0.0783434 Info: Refine: No solution found for overLoad = 4.09 Info: Testing curOverload 338=4.4 [min,max]=307, 369 Info: Ignoring donor 0 because no computes Info: Refinement at overLoad=4.4 Info: min = 1.53542e-05 processor 70 Info: max = 0.391965 processor 0 Info: total = 10.028 average = 0.0783434 Info: Refine: No solution found for overLoad = 4.4 Info: Testing curOverload 353=4.55 [min,max]=338, 369 Info: Ignoring donor 0 because no computes Info: Refinement at overLoad=4.55 Info: min = 1.53542e-05 processor 70 Info: max = 0.391965 processor 0 Info: total = 10.028 average = 0.0783434 Info: Testing curOverload 345=4.47 [min,max]=338, 353 Info: Ignoring donor 0 because no computes Info: Refinement at overLoad=4.47 Info: min = 1.53542e-05 processor 70 Info: max = 0.391965 processor 0 Info: total = 10.028 average = 0.0783434 Info: Refine: No solution found for overLoad = 4.47 Info: Testing curOverload 349=4.51 [min,max]=345, 353 Info: Ignoring donor 0 because no computes Info: Refinement at overLoad=4.51 Info: min = 1.53542e-05 processor 70 Info: max = 0.391965 processor 0 Info: total = 10.028 average = 0.0783434 Info: Testing curOverload 347=4.49 [min,max]=345, 349 Info: Ignoring donor 0 because no computes Info: Refinement at overLoad=4.49 Info: min = 1.53542e-05 processor 70 Info: max = 0.391965 processor 0 Info: total = 10.028 average = 0.0783434 Info: Refine: No solution found for overLoad = 4.49 Info: Testing curOverload 348=4.5 [min,max]=347, 349 Info: Ignoring donor 0 because no computes Info: Refinement at overLoad=4.5 Info: min = 1.53542e-05 processor 70 Info: max = 0.391965 processor 0 Info: total = 10.028 average = 0.0783434 Info: Warning: Processor 0 has NO moveable computes. Info: Warning: Processor 1 has NO moveable computes. Info: Warning: Processor 2 has NO moveable computes. Info: Warning: Processor 7 has NO moveable computes. Info: Warning: Processor 9 has NO moveable computes. Info: Warning: Processor 11 has NO moveable computes. Info: Warning: Processor 15 has NO moveable computes. Info: Warning: Processor 17 has NO moveable computes. Info: Warning: Processor 20 has NO moveable computes. Info: Warning: Processor 22 has NO moveable computes. Info: Warning: Processor 23 has NO moveable computes. Info: Warning: Processor 27 has NO moveable computes. Info: Warning: Processor 28 has NO moveable computes. Info: Warning: Processor 29 has NO moveable computes. Info: Warning: Processor 30 has NO moveable computes. Info: Warning: Processor 31 has NO moveable computes. Info: Warning: Processor 32 has NO moveable computes. Info: Warning: Processor 35 has NO moveable computes. Info: Warning: Processor 36 has NO moveable computes. Info: Warning: Processor 37 has NO moveable computes. Info: Warning: Processor 38 has NO moveable computes. Info: Warning: Processor 39 has NO moveable computes. Info: Warning: Processor 42 has NO moveable computes. Info: Warning: Processor 43 has NO moveable computes. Info: Warning: Processor 44 has NO moveable computes. Info: Warning: Processor 45 has NO moveable computes. Info: Warning: Processor 46 has NO moveable computes. Info: Warning: Processor 48 has NO moveable computes. Info: Warning: Processor 49 has NO moveable computes. Info: Warning: Processor 50 has NO moveable computes. Info: Warning: Processor 51 has NO moveable computes. Info: Warning: Processor 52 has NO moveable computes. Info: Warning: Processor 54 has NO moveable computes. Info: Warning: Processor 55 has NO moveable computes. Info: Warning: Processor 57 has NO moveable computes. Info: Warning: Processor 58 has NO moveable computes. Info: Warning: Processor 60 has NO moveable computes. Info: Warning: Processor 63 has NO moveable computes. Info: Warning: Processor 64 has NO moveable computes. Info: Warning: Processor 65 has NO moveable computes. Info: Warning: Processor 66 has NO moveable computes. Info: Warning: Processor 69 has NO moveable computes. Info: Warning: Processor 70 has NO moveable computes. Info: Warning: Processor 71 has NO moveable computes. Info: Warning: Processor 72 has NO moveable computes. Info: Warning: Processor 75 has NO moveable computes. Info: Warning: Processor 77 has NO moveable computes. Info: Warning: Processor 78 has NO moveable computes. Info: Warning: Processor 79 has NO moveable computes. Info: Warning: Processor 82 has NO moveable computes. Info: Warning: Processor 83 has NO moveable computes. Info: Warning: Processor 84 has NO moveable computes. Info: Warning: Processor 85 has NO moveable computes. Info: Warning: Processor 86 has NO moveable computes. Info: Warning: Processor 87 has NO moveable computes. Info: Warning: Processor 88 has NO moveable computes. Info: Warning: Processor 89 has NO moveable computes. Info: Warning: Processor 90 has NO moveable computes. Info: Warning: Processor 91 has NO moveable computes. Info: Warning: Processor 92 has NO moveable computes. Info: Warning: Processor 93 has NO moveable computes. Info: Warning: Processor 94 has NO moveable computes. Info: Warning: Processor 95 has NO moveable computes. Info: Warning: Processor 96 has NO moveable computes. Info: Warning: Processor 97 has NO moveable computes. Info: Warning: Processor 99 has NO moveable computes. Info: Warning: Processor 100 has NO moveable computes. Info: Warning: Processor 101 has NO moveable computes. Info: Warning: Processor 102 has NO moveable computes. Info: Warning: Processor 103 has NO moveable computes. Info: Warning: Processor 104 has NO moveable computes. Info: Warning: Processor 105 has NO moveable computes. Info: Warning: Processor 106 has NO moveable computes. Info: Warning: Processor 107 has NO moveable computes. Info: Warning: Processor 108 has NO moveable computes. Info: Warning: Processor 110 has NO moveable computes. Info: Warning: Processor 111 has NO moveable computes. Info: Warning: Processor 112 has NO moveable computes. Info: Warning: Processor 113 has NO moveable computes. Info: Warning: Processor 114 has NO moveable computes. Info: Warning: Processor 116 has NO moveable computes. Info: Warning: Processor 123 has NO moveable computes. TIMING: 4200 CPU: 34.0539, 0.00644362/step Wall: 34.0539, 0.00644362/step, 0.00143192 hours remaining, 78751 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4200 182.6145 351.1388 303.1572 15.8986 -2043.5599 5.6758 0.0000 0.0000 262.3707 -922.7042 100.7101 ENERGY: 4210 177.3852 338.1319 307.3168 16.7766 -2040.7371 14.7782 0.0000 0.0000 263.5301 -922.8185 101.1551 ENERGY: 4220 166.8579 335.7647 311.9148 19.7558 -2040.0862 9.1968 0.0000 0.0000 273.6695 -922.9267 105.0471 ENERGY: 4230 186.6108 326.1332 309.9534 18.2128 -2042.7609 12.9423 0.0000 0.0000 266.2877 -922.6207 102.2136 ENERGY: 4240 174.0622 339.3229 310.0496 18.5519 -2035.1093 11.0343 0.0000 0.0000 259.6458 -922.4426 99.6642 ENERGY: 4250 168.5355 333.8347 315.0480 18.4301 -2022.0475 -0.6523 0.0000 0.0000 264.1215 -922.7300 101.3821 ENERGY: 4260 168.8980 346.9166 316.8633 22.0408 -2040.1098 -9.2258 0.0000 0.0000 271.4368 -923.1801 104.1901 ENERGY: 4270 173.4864 341.3842 317.5506 19.0307 -2042.5273 -5.3408 0.0000 0.0000 273.2802 -923.1361 104.8977 ENERGY: 4280 174.4340 364.4314 319.6792 19.3110 -2041.1356 -14.0506 0.0000 0.0000 254.7010 -922.6296 97.7661 ENERGY: 4290 180.3784 337.9133 315.8784 17.9974 -2036.7489 -0.9816 0.0000 0.0000 262.8352 -922.7278 100.8884 TIMING: 4300 CPU: 34.6744, 0.00620459/step Wall: 34.6744, 0.00620459/step, 0.00120645 hours remaining, 78767 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4300 175.6029 346.6053 315.0748 18.8905 -2044.7420 -4.6978 0.0000 0.0000 270.0904 -923.1760 103.6733 ENERGY: 4310 173.0352 335.8496 314.8435 20.2450 -2032.9932 -0.3234 0.0000 0.0000 266.1521 -923.1910 102.1616 ENERGY: 4320 169.7618 352.1187 309.3383 15.6327 -2038.1333 -3.5868 0.0000 0.0000 272.0184 -922.8502 104.4134 ENERGY: 4330 170.5595 351.7565 312.1218 17.9377 -2045.4601 6.6896 0.0000 0.0000 263.9199 -922.4751 101.3048 ENERGY: 4340 164.6186 357.5976 310.6357 16.4459 -2054.3684 15.0622 0.0000 0.0000 267.3079 -922.7005 102.6052 ENERGY: 4350 171.5958 339.6207 316.1164 19.0897 -2048.8881 13.1029 0.0000 0.0000 266.3739 -922.9887 102.2467 ENERGY: 4360 174.1970 333.1062 314.8883 19.4475 -2050.2066 20.5855 0.0000 0.0000 265.0618 -922.9203 101.7431 ENERGY: 4370 173.0335 357.0892 311.1249 17.7556 -2059.0708 16.2458 0.0000 0.0000 261.0449 -922.7770 100.2012 ENERGY: 4380 167.1092 353.3217 307.9275 19.4567 -2052.4987 16.7342 0.0000 0.0000 265.0697 -922.8798 101.7461 ENERGY: 4390 183.3386 347.0925 307.4128 20.2394 -2054.2300 7.7670 0.0000 0.0000 265.4247 -922.9549 101.8824 TIMING: 4400 CPU: 35.3239, 0.00649515/step Wall: 35.3239, 0.00649515/step, 0.00108253 hours remaining, 78767 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4400 176.5324 351.3696 309.2280 18.5391 -2041.3003 4.8730 0.0000 0.0000 257.9659 -922.7923 99.0193 ENERGY: 4410 171.9272 349.5082 312.3530 17.0526 -2043.3774 4.9253 0.0000 0.0000 264.9602 -922.6510 101.7041 ENERGY: 4420 178.5596 337.5413 315.4897 19.6825 -2042.2099 7.8909 0.0000 0.0000 260.5137 -922.5322 99.9973 ENERGY: 4430 184.3032 339.0173 313.6835 19.8951 -2048.4480 5.6170 0.0000 0.0000 263.2992 -922.6326 101.0665 ENERGY: 4440 182.6935 337.3449 312.8046 19.6679 -2049.1711 2.6450 0.0000 0.0000 271.2306 -922.7845 104.1109 ENERGY: 4450 169.7320 360.0902 313.2212 17.8333 -2051.4609 3.6795 0.0000 0.0000 264.1208 -922.7838 101.3819 ENERGY: 4460 172.9131 342.2423 312.5921 17.7843 -2043.4757 6.1328 0.0000 0.0000 268.9551 -922.8559 103.2375 ENERGY: 4470 177.6673 342.7947 313.8622 18.8765 -2044.6943 7.7056 0.0000 0.0000 261.0303 -922.7577 100.1956 ENERGY: 4480 181.7299 350.2555 309.2760 17.5070 -2044.7718 5.0840 0.0000 0.0000 258.3723 -922.5470 99.1753 ENERGY: 4490 164.6210 354.9828 306.6864 17.1688 -2046.1991 14.5082 0.0000 0.0000 265.6684 -922.5634 101.9759 TIMING: 4500 CPU: 35.9413, 0.00617436/step Wall: 35.9413, 0.00617436/step, 0.00085755 hours remaining, 78783 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4500 175.2528 332.3670 312.1482 18.0510 -2041.0605 15.7040 0.0000 0.0000 264.7508 -922.7866 101.6237 ENERGY: 4510 169.1431 340.9693 307.8739 19.1457 -2045.6885 8.9438 0.0000 0.0000 276.4813 -923.1314 106.1264 ENERGY: 4520 174.8854 346.7582 307.1881 17.1943 -2035.1410 -2.8265 0.0000 0.0000 268.9269 -923.0146 103.2267 ENERGY: 4530 175.6964 356.1099 306.2146 18.4318 -2029.2729 -9.9458 0.0000 0.0000 260.1512 -922.6148 99.8581 ENERGY: 4540 188.8255 327.6273 310.8021 17.2211 -2032.0764 0.3748 0.0000 0.0000 264.6785 -922.5472 101.5959 ENERGY: 4550 183.6469 342.6144 311.2041 20.1645 -2031.4706 -10.5021 0.0000 0.0000 261.5228 -922.8201 100.3846 ENERGY: 4560 165.6211 343.6702 308.7514 15.6355 -2030.3181 -2.0249 0.0000 0.0000 275.5016 -923.1631 105.7504 ENERGY: 4570 175.4186 345.0216 307.5583 16.3611 -2033.0915 -2.1147 0.0000 0.0000 267.9648 -922.8819 102.8574 ENERGY: 4580 179.0681 341.8267 314.5436 18.0859 -2030.1083 -0.7790 0.0000 0.0000 254.7284 -922.6347 97.7766 ENERGY: 4590 179.7692 342.5486 312.4276 15.6101 -2031.2699 -6.3083 0.0000 0.0000 264.3510 -922.8716 101.4702 TIMING: 4600 CPU: 36.5606, 0.00619246/step Wall: 36.5606, 0.00619246/step, 0.000688051 hours remaining, 78783 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4600 170.0796 352.5265 309.9777 17.2496 -2027.2266 -7.3646 0.0000 0.0000 261.6552 -923.1026 100.4355 ENERGY: 4610 173.1483 343.8237 309.2333 18.7473 -2025.1627 -9.9489 0.0000 0.0000 267.1349 -923.0241 102.5388 ENERGY: 4620 173.6062 353.0828 314.5111 17.3867 -2044.0097 -4.1103 0.0000 0.0000 266.7055 -922.8277 102.3740 ENERGY: 4630 179.0455 340.0937 320.4439 15.6223 -2045.2858 -4.5240 0.0000 0.0000 271.7191 -922.8853 104.2985 ENERGY: 4640 183.8976 339.6889 320.7585 18.6141 -2060.4737 1.8387 0.0000 0.0000 272.6344 -923.0414 104.6498 ENERGY: 4650 179.7461 343.6215 319.4062 20.8341 -2046.7787 0.6688 0.0000 0.0000 259.6446 -922.8573 99.6637 ENERGY: 4660 180.8722 347.0186 311.2427 15.1614 -2038.6704 3.2862 0.0000 0.0000 258.3614 -922.7279 99.1711 ENERGY: 4670 174.5858 354.1557 310.4670 15.9329 -2038.5479 0.1400 0.0000 0.0000 260.5632 -922.7032 100.0163 ENERGY: 4680 177.9348 351.8848 308.4047 20.4979 -2038.2126 0.8394 0.0000 0.0000 255.9850 -922.6661 98.2590 ENERGY: 4690 170.9003 353.1622 302.4408 19.7288 -2039.8637 10.8905 0.0000 0.0000 259.9482 -922.7928 99.7802 TIMING: 4700 CPU: 37.1782, 0.00617601/step Wall: 37.1782, 0.00617601/step, 0.000514667 hours remaining, 78783 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4700 180.9436 345.2089 305.4832 18.1128 -2045.3543 3.8514 0.0000 0.0000 268.8159 -922.9386 103.1841 ENERGY: 4710 178.4147 346.3639 310.1687 17.0212 -2046.3923 2.7743 0.0000 0.0000 268.7251 -922.9243 103.1492 ENERGY: 4720 183.0399 349.7976 317.1569 19.2153 -2053.3801 5.5617 0.0000 0.0000 255.9655 -922.6432 98.2515 ENERGY: 4730 182.4037 353.2661 314.4128 18.4655 -2050.9297 4.8020 0.0000 0.0000 255.1528 -922.4269 97.9395 ENERGY: 4740 185.9137 337.2412 313.1954 18.8134 -2042.5834 -0.9220 0.0000 0.0000 265.6918 -922.6499 101.9849 ENERGY: 4750 178.4502 354.2343 310.8049 18.2312 -2047.9425 -1.4408 0.0000 0.0000 264.7923 -922.8704 101.6396 ENERGY: 4760 178.2846 357.7963 308.9956 16.6802 -2054.2374 4.6385 0.0000 0.0000 265.1175 -922.7247 101.7645 ENERGY: 4770 180.9554 349.9277 307.8961 17.4856 -2051.2371 16.1129 0.0000 0.0000 256.4387 -922.4207 98.4331 ENERGY: 4780 182.4391 341.0363 304.1390 18.6884 -2045.3354 5.8194 0.0000 0.0000 270.6704 -922.5429 103.8959 ENERGY: 4790 174.2390 347.6580 309.5312 22.1528 -2033.3812 3.2087 0.0000 0.0000 253.9807 -922.6108 97.4896 TIMING: 4800 CPU: 37.7917, 0.00613522/step Wall: 37.7917, 0.00613522/step, 0.000340846 hours remaining, 78799 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4800 175.1772 348.8933 311.5860 16.6419 -2033.8235 0.0495 0.0000 0.0000 258.8889 -922.5869 99.3736 ENERGY: 4810 172.2449 352.8613 316.8344 16.9130 -2032.3509 -6.2863 0.0000 0.0000 257.2681 -922.5155 98.7515 ENERGY: 4820 176.5367 356.7021 312.2676 16.3307 -2044.1590 -6.2723 0.0000 0.0000 265.7608 -922.8334 102.0114 ENERGY: 4830 182.4396 353.9718 309.5338 16.8259 -2038.5663 -4.8004 0.0000 0.0000 257.6134 -922.9820 98.8840 ENERGY: 4840 183.9072 343.4528 310.4881 18.1855 -2045.6966 0.6572 0.0000 0.0000 266.1583 -922.8474 102.1640 ENERGY: 4850 185.3758 352.1151 308.4527 19.1378 -2044.6274 1.9063 0.0000 0.0000 255.0845 -922.5551 97.9133 ENERGY: 4860 171.8568 351.7935 309.3719 19.8235 -2053.6487 9.9603 0.0000 0.0000 267.9160 -922.9268 102.8387 ENERGY: 4870 169.7614 360.7700 309.1468 19.3011 -2066.4349 15.7078 0.0000 0.0000 268.6049 -923.1429 103.1031 ENERGY: 4880 173.5606 352.9630 312.9130 19.0548 -2060.9455 17.8754 0.0000 0.0000 261.8380 -922.7407 100.5056 ENERGY: 4890 176.4201 345.5178 315.6805 16.5903 -2064.1802 21.5581 0.0000 0.0000 265.8359 -922.5774 102.0402 TIMING: 4900 CPU: 38.4031, 0.00611418/step Wall: 38.4031, 0.00611418/step, 0.000169838 hours remaining, 78807 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4900 180.9705 342.1944 315.6109 20.4850 -2052.3178 3.8090 0.0000 0.0000 266.1913 -923.0567 102.1766 ENERGY: 4910 171.6936 345.1815 308.9457 16.9382 -2041.9282 2.8241 0.0000 0.0000 272.9605 -923.3846 104.7749 ENERGY: 4920 191.5888 336.2460 310.2826 19.8007 -2037.1673 -1.0744 0.0000 0.0000 257.4742 -922.8494 98.8306 ENERGY: 4930 184.7531 358.6753 304.2660 19.8134 -2038.2699 -6.9615 0.0000 0.0000 255.1719 -922.5516 97.9469 ENERGY: 4940 179.9558 370.9658 298.1678 17.6966 -2046.4345 -10.5351 0.0000 0.0000 267.1025 -923.0811 102.5264 ENERGY: 4950 177.2458 348.4919 308.3978 18.7535 -2031.6636 -3.4495 0.0000 0.0000 258.8007 -923.4233 99.3398 ENERGY: 4960 176.9560 354.7366 308.1053 15.6036 -2036.9031 -6.7772 0.0000 0.0000 265.1687 -923.1101 101.7841 ENERGY: 4970 202.3731 353.0394 312.5937 19.8988 -2050.0271 -11.4052 0.0000 0.0000 251.0277 -922.4996 96.3561 ENERGY: 4980 172.1319 368.5378 310.2702 21.0694 -2044.6171 -7.9378 0.0000 0.0000 257.8701 -922.6755 98.9826 ENERGY: 4990 178.6709 346.9403 310.4416 19.1830 -2036.4917 -0.4157 0.0000 0.0000 258.6019 -923.0697 99.2635 REASSIGNING VELOCITIES AT STEP 5000 TO 150 KELVIN. TIMING: 5000 CPU: 39.0212, 0.00618129/step Wall: 39.0212, 0.00618129/step, 0 hours remaining, 78807 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 5000 180.1621 344.1772 308.5956 16.0355 -2040.8934 0.2346 0.0000 0.0000 387.6779 -804.0106 148.8088 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: 39.077431 CPUTime: 39.077465 Memory: 78807 kB