Started VMI on node cn153(2) IInfo: Removing unused proxy 3 on Pe(124). MI: 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 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 992897915 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 66.6510 -1228.2962 25.5838 ENERGY: 10 103.4665 247.5184 268.6810 9.4030 -1885.1829 -13.9542 0.0000 0.0000 42.2434 -1227.8249 16.2150 ENERGY: 20 105.0546 253.8096 266.8609 8.0906 -1882.5349 -15.3539 0.0000 0.0000 36.7050 -1227.3682 14.0891 ENERGY: 30 106.0521 256.5579 264.9892 9.0184 -1884.4738 -16.3710 0.0000 0.0000 36.7565 -1227.4708 14.1089 ENERGY: 40 104.8785 250.3121 264.7604 8.6736 -1882.5200 -16.1350 0.0000 0.0000 42.2151 -1227.8153 16.2041 ENERGY: 50 104.2029 250.9406 265.0816 8.2507 -1881.8502 -17.8501 0.0000 0.0000 43.4442 -1227.7803 16.6759 ENERGY: 60 107.3695 248.0949 266.0936 8.5113 -1881.7668 -16.6716 0.0000 0.0000 40.8766 -1227.4926 15.6903 ENERGY: 70 110.6824 244.7048 264.9958 8.2930 -1881.4093 -16.2256 0.0000 0.0000 41.4646 -1227.4945 15.9160 ENERGY: 80 103.0260 240.1817 266.3236 9.0512 -1876.3449 -14.2026 0.0000 0.0000 44.2307 -1227.7344 16.9778 ENERGY: 90 101.0331 244.5837 266.4678 8.9596 -1879.4548 -14.2255 0.0000 0.0000 44.8886 -1227.7476 17.2303 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 7311=74.13 dCurOverload=74.1268 max=4.65861 avg=0.0628465 Info: Refinement at overLoad=1.02 Info: min = 6.01649e-05 processor 61 Info: max = 4.65861 processor 127 Info: total = 8.04435 average = 0.0628465 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=74.13 Info: min = 6.01649e-05 processor 61 Info: max = 4.65861 processor 127 Info: total = 8.04435 average = 0.0628465 Info: Testing curOverload 3655=37.57 [min,max]=0, 7311 Info: Refinement at overLoad=37.57 Info: min = 6.01649e-05 processor 61 Info: max = 2.26751 processor 127 Info: total = 8.04435 average = 0.0628465 Info: Testing curOverload 1827=19.29 [min,max]=0, 3655 Info: Refinement at overLoad=19.29 Info: min = 6.01649e-05 processor 61 Info: max = 1.13998 processor 127 Info: total = 8.04435 average = 0.0628465 Info: Testing curOverload 913=10.15 [min,max]=0, 1827 Info: Refinement at overLoad=10.15 Info: min = 6.01649e-05 processor 61 Info: max = 0.547887 processor 127 Info: total = 8.04435 average = 0.0628465 Info: Testing curOverload 456=5.58 [min,max]=0, 913 Info: Refinement at overLoad=5.58 Info: min = 6.01649e-05 processor 61 Info: max = 0.367067 processor 92 Info: total = 8.04435 average = 0.0628465 Info: Refine: No solution found for overLoad = 5.58 Info: Testing curOverload 684=7.86 [min,max]=456, 913 Info: Refinement at overLoad=7.86 Info: min = 6.01649e-05 processor 61 Info: max = 0.367067 processor 92 Info: total = 8.04435 average = 0.0628465 Info: Testing curOverload 570=6.72 [min,max]=456, 684 Info: Refinement at overLoad=6.72 Info: min = 6.01649e-05 processor 61 Info: max = 0.367067 processor 92 Info: total = 8.04435 average = 0.0628465 Info: Testing curOverload 513=6.15 [min,max]=456, 570 Info: Refinement at overLoad=6.15 Info: min = 6.01649e-05 processor 61 Info: max = 0.367067 processor 92 Info: total = 8.04435 average = 0.0628465 Info: Testing curOverload 484=5.86 [min,max]=456, 513 Info: Refinement at overLoad=5.86 Info: min = 6.01649e-05 processor 61 Info: max = 0.367067 processor 92 Info: total = 8.04435 average = 0.0628465 Info: Testing curOverload 470=5.72 [min,max]=456, 484 Info: Refinement at overLoad=5.72 Info: min = 6.01649e-05 processor 61 Info: max = 0.367067 processor 92 Info: total = 8.04435 average = 0.0628465 Info: Refine: No solution found for overLoad = 5.72 Info: Testing curOverload 477=5.79 [min,max]=470, 484 Info: Refinement at overLoad=5.79 Info: min = 6.01649e-05 processor 61 Info: max = 0.367067 processor 92 Info: total = 8.04435 average = 0.0628465 Info: Refine: No solution found for overLoad = 5.79 Info: Testing curOverload 480=5.82 [min,max]=477, 484 Info: Refinement at overLoad=5.82 Info: min = 6.01649e-05 processor 61 Info: max = 0.367067 processor 92 Info: total = 8.04435 average = 0.0628465 Info: Refine: No solution found for overLoad = 5.82 Info: Testing curOverload 482=5.84 [min,max]=480, 484 Info: Refinement at overLoad=5.84 Info: min = 6.01649e-05 processor 61 Info: max = 0.367067 processor 92 Info: total = 8.04435 average = 0.0628465 Info: Refine: No solution found for overLoad = 5.84 Info: Testing curOverload 483=5.85 [min,max]=482, 484 Info: Refinement at overLoad=5.85 Info: min = 6.01649e-05 processor 61 Info: max = 0.367067 processor 92 Info: total = 8.04435 average = 0.0628465 Alg7 finish time: 0.018465. Info: Warning: Processor 3 has NO moveable computes. Info: Warning: Processor 7 has NO moveable computes. Info: Warning: Processor 8 has NO moveable computes. Info: Warning: Processor 9 has NO moveable computes. Info: Warning: Processor 10 has NO moveable computes. Info: Warning: Processor 11 has NO moveable computes. Info: Warning: Processor 12 has NO moveable computes. Info: Warning: Processor 14 has NO moveable computes. Info: Warning: Processor 16 has NO moveable computes. Info: Warning: Processor 18 has NO moveable computes. Info: Warning: Processor 20 has NO moveable computes. Info: Warning: Processor 21 has NO moveable computes. Info: Warning: Processor 22 has NO moveable computes. Info: Warning: Processor 23 has NO moveable computes. Info: Warning: Processor 24 has NO moveable computes. Info: Warning: Processor 25 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 32 has NO moveable computes. Info: Warning: Processor 33 has NO moveable computes. Info: Warning: Processor 34 has NO moveable computes. Info: Warning: Processor 35 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 41 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 53 has NO moveable computes. Info: Warning: Processor 54 has NO moveable computes. Info: Warning: Processor 57 has NO moveable computes. Info: Warning: Processor 58 has NO moveable computes. Info: Warning: Processor 59 has NO moveable computes. Info: Warning: Processor 60 has NO moveable computes. Info: Warning: Processor 61 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 67 has NO moveable computes. Info: Warning: Processor 68 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 73 has NO moveable computes. Info: Warning: Processor 76 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 80 has NO moveable computes. Info: Warning: Processor 82 has NO moveable computes. Info: Warning: Processor 83 has NO moveable computes. Info: Warning: Processor 86 has NO moveable computes. Info: Warning: Processor 88 has NO moveable computes. Info: Warning: Processor 93 has NO moveable computes. Info: Warning: Processor 96 has NO moveable computes. Info: Warning: Processor 98 has NO moveable computes. Info: Warning: Processor 99 has NO moveable computes. Info: Warning: Processor 102 has NO moveable computes. Info: Warning: Processor 104 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 109 has NO moveable computes. Info: Warning: Processor 110 has NO moveable computes. Info: Warning: Processor 112 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 119 has NO moveable computes. Info: Warning: Processor 120 has NO moveable computes. Info: Warning: Processor 122 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 0.0191595 s/step 0.221754 days/ns 78647 kB memory TIMING: 100 CPU: 5.52434, 0.0195527/step Wall: 5.52434, 0.0195527/step, 0.0266134 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 100 102.4015 244.6873 265.0070 9.0292 -1875.9817 -14.5987 0.0000 0.0000 41.9427 -1227.5128 16.0996 ENERGY: 110 103.9341 245.7010 262.1378 8.6173 -1875.3488 -14.4538 0.0000 0.0000 41.9763 -1227.4361 16.1124 ENERGY: 120 102.1144 244.7784 262.2041 9.0020 -1875.9707 -14.5138 0.0000 0.0000 44.8145 -1227.5711 17.2019 ENERGY: 130 103.4805 249.4760 261.3729 9.3256 -1881.8969 -15.5598 0.0000 0.0000 46.1488 -1227.6529 17.7140 ENERGY: 140 104.0774 245.4732 261.8892 8.6502 -1878.0302 -15.3874 0.0000 0.0000 45.7303 -1227.5974 17.5534 ENERGY: 150 100.8974 249.4689 263.6065 8.4783 -1879.5801 -16.0296 0.0000 0.0000 45.6051 -1227.5534 17.5053 ENERGY: 160 104.5051 245.8576 263.8748 9.2615 -1884.6165 -12.8540 0.0000 0.0000 46.4073 -1227.5643 17.8133 ENERGY: 170 102.7689 247.1303 264.1091 9.1260 -1886.9242 -10.9433 0.0000 0.0000 47.2037 -1227.5295 18.1190 ENERGY: 180 101.9906 245.4450 264.5787 8.5189 -1883.9830 -9.0148 0.0000 0.0000 45.0163 -1227.4484 17.2794 ENERGY: 190 103.5788 247.4447 266.3799 9.2159 -1890.8380 -10.4388 0.0000 0.0000 47.1881 -1227.4693 18.1130 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 520=6.22 dCurOverload=6.21809 max=0.456198 avg=0.0733663 Info: Refinement at overLoad=1.02 Info: min = 1.81913e-05 processor 73 Info: max = 0.393624 processor 0 Info: total = 9.39088 average = 0.0733663 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=6.22 Info: min = 1.81913e-05 processor 73 Info: max = 0.393624 processor 0 Info: total = 9.39088 average = 0.0733663 Info: Testing curOverload 260=3.62 [min,max]=0, 520 Info: Refinement at overLoad=3.62 Info: min = 1.81913e-05 processor 73 Info: max = 0.375297 processor 92 Info: total = 9.39088 average = 0.0733663 Info: Refine: No solution found for overLoad = 3.62 Info: Testing curOverload 390=4.92 [min,max]=260, 520 Info: Refinement at overLoad=4.92 Info: min = 1.81913e-05 processor 73 Info: max = 0.375297 processor 92 Info: total = 9.39088 average = 0.0733663 Info: Refine: No solution found for overLoad = 4.92 Info: Testing curOverload 455=5.57 [min,max]=390, 520 Info: Refinement at overLoad=5.57 Info: min = 1.81913e-05 processor 73 Info: max = 0.375297 processor 92 Info: total = 9.39088 average = 0.0733663 Info: Testing curOverload 422=5.24 [min,max]=390, 455 Info: Refinement at overLoad=5.24 Info: min = 1.81913e-05 processor 73 Info: max = 0.375297 processor 92 Info: total = 9.39088 average = 0.0733663 Info: Testing curOverload 406=5.08 [min,max]=390, 422 Info: Refinement at overLoad=5.08 Info: min = 1.81913e-05 processor 73 Info: max = 0.375297 processor 92 Info: total = 9.39088 average = 0.0733663 Info: Refine: No solution found for overLoad = 5.08 Info: Testing curOverload 414=5.16 [min,max]=406, 422 Info: Refinement at overLoad=5.16 Info: min = 1.81913e-05 processor 73 Info: max = 0.375297 processor 92 Info: total = 9.39088 average = 0.0733663 Info: Testing curOverload 410=5.12 [min,max]=406, 414 Info: Refinement at overLoad=5.12 Info: min = 1.81913e-05 processor 73 Info: max = 0.375297 processor 92 Info: total = 9.39088 average = 0.0733663 Info: Testing curOverload 408=5.1 [min,max]=406, 410 Info: Refinement at overLoad=5.1 Info: min = 1.81913e-05 processor 73 Info: max = 0.373813 processor 119 Info: total = 9.39088 average = 0.0733663 Info: Testing curOverload 407=5.09 [min,max]=406, 408 Info: Refinement at overLoad=5.09 Info: min = 1.81913e-05 processor 73 Info: max = 0.373813 processor 119 Info: total = 9.39088 average = 0.0733663 Info: Refine: No solution found for overLoad = 5.09 Info: Warning: Processor 0 has NO moveable computes. Info: Warning: Processor 3 has NO moveable computes. Info: Warning: Processor 7 has NO moveable computes. Info: Warning: Processor 8 has NO moveable computes. Info: Warning: Processor 9 has NO moveable computes. Info: Warning: Processor 10 has NO moveable computes. Info: Warning: Processor 11 has NO moveable computes. Info: Warning: Processor 12 has NO moveable computes. Info: Warning: Processor 14 has NO moveable computes. Info: Warning: Processor 16 has NO moveable computes. Info: Warning: Processor 18 has NO moveable computes. Info: Warning: Processor 20 has NO moveable computes. Info: Warning: Processor 21 has NO moveable computes. Info: Warning: Processor 22 has NO moveable computes. Info: Warning: Processor 23 has NO moveable computes. Info: Warning: Processor 24 has NO moveable computes. Info: Warning: Processor 25 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 32 has NO moveable computes. Info: Warning: Processor 33 has NO moveable computes. Info: Warning: Processor 34 has NO moveable computes. Info: Warning: Processor 35 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 41 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 53 has NO moveable computes. Info: Warning: Processor 54 has NO moveable computes. Info: Warning: Processor 57 has NO moveable computes. Info: Warning: Processor 58 has NO moveable computes. Info: Warning: Processor 59 has NO moveable computes. Info: Warning: Processor 60 has NO moveable computes. Info: Warning: Processor 61 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 67 has NO moveable computes. Info: Warning: Processor 68 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 73 has NO moveable computes. Info: Warning: Processor 76 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 80 has NO moveable computes. Info: Warning: Processor 82 has NO moveable computes. Info: Warning: Processor 83 has NO moveable computes. Info: Warning: Processor 86 has NO moveable computes. Info: Warning: Processor 88 has NO moveable computes. Info: Warning: Processor 92 has NO moveable computes. Info: Warning: Processor 93 has NO moveable computes. Info: Warning: Processor 96 has NO moveable computes. Info: Warning: Processor 98 has NO moveable computes. Info: Warning: Processor 99 has NO moveable computes. Info: Warning: Processor 102 has NO moveable computes. Info: Warning: Processor 104 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 109 has NO moveable computes. Info: Warning: Processor 110 has NO moveable computes. Info: Warning: Processor 112 has NO moveable computes. Info: Warning: Processor 114 has NO moveable computes. Info: Warning: Processor 117 has NO moveable computes. TIMING: 200 CPU: 6.13535, 0.00611008/step Wall: 6.13535, 0.00611008/step, 0.00814677 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 200 101.8603 243.6445 266.3526 9.2508 -1887.5676 -11.0348 0.0000 0.0000 49.9289 -1227.5655 19.1650 ENERGY: 210 99.4084 245.7609 265.6112 7.9932 -1883.5325 -13.7414 0.0000 0.0000 50.8943 -1227.6059 19.5356 ENERGY: 220 107.4624 244.6331 265.1421 8.0252 -1888.1491 -15.6735 0.0000 0.0000 51.0134 -1227.5463 19.5813 ENERGY: 230 105.1551 248.6693 263.9404 9.0518 -1888.6357 -16.3863 0.0000 0.0000 50.7288 -1227.4766 19.4721 ENERGY: 240 102.5645 248.6792 262.0440 8.8468 -1882.5818 -17.8443 0.0000 0.0000 50.7882 -1227.5034 19.4949 ENERGY: 250 102.4425 249.1366 261.5036 7.7382 -1884.3212 -17.7770 0.0000 0.0000 53.6753 -1227.6022 20.6031 ENERGY: 260 103.7859 247.3697 261.5808 8.4891 -1885.8975 -15.8085 0.0000 0.0000 52.8874 -1227.5930 20.3007 ENERGY: 270 106.2154 249.6924 259.9423 9.5758 -1889.5650 -15.5792 0.0000 0.0000 52.2073 -1227.5111 20.0396 ENERGY: 280 106.2815 247.8978 258.4615 8.4833 -1889.0936 -12.4311 0.0000 0.0000 52.8778 -1227.5227 20.2970 ENERGY: 290 102.0486 250.9775 259.7337 8.2041 -1891.8824 -10.7326 0.0000 0.0000 53.9885 -1227.6626 20.7233 Info: Benchmark time: 128 CPUs 0.00602536 s/step 0.069738 days/ns 78647 kB memory TIMING: 300 CPU: 6.738, 0.00602655/step Wall: 6.738, 0.00602656/step, 0.00786801 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 300 107.4134 247.7117 260.3718 9.6142 -1892.3983 -15.8626 0.0000 0.0000 55.4198 -1227.7299 21.2727 ENERGY: 310 104.8955 249.2824 259.6224 10.0895 -1890.9776 -14.1841 0.0000 0.0000 53.6891 -1227.5829 20.6084 ENERGY: 320 105.0829 250.9806 258.7449 9.5456 -1890.2271 -13.2013 0.0000 0.0000 51.6336 -1227.4408 19.8194 ENERGY: 330 105.3964 250.9158 260.0642 9.2111 -1893.4012 -13.0609 0.0000 0.0000 53.3472 -1227.5274 20.4772 ENERGY: 340 102.3228 243.7087 261.2580 10.0173 -1888.9311 -13.2177 0.0000 0.0000 57.1441 -1227.6980 21.9346 ENERGY: 350 99.3778 247.7591 260.3435 9.4170 -1895.4821 -6.9918 0.0000 0.0000 57.8884 -1227.6881 22.2203 ENERGY: 360 102.6504 247.2345 260.5936 9.2171 -1895.2774 -8.7608 0.0000 0.0000 56.7731 -1227.5696 21.7922 ENERGY: 370 99.8967 247.4129 261.9694 9.6491 -1894.9732 -8.6222 0.0000 0.0000 57.1145 -1227.5528 21.9232 ENERGY: 380 101.1336 248.4455 262.5237 9.6456 -1898.3767 -7.7334 0.0000 0.0000 56.7515 -1227.6102 21.7839 ENERGY: 390 102.1372 254.9454 261.4162 9.2060 -1905.1647 -7.6522 0.0000 0.0000 57.5044 -1227.6077 22.0729 TIMING: 400 CPU: 7.35298, 0.00614975/step Wall: 7.35298, 0.00614975/step, 0.00785802 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 400 102.9700 247.3414 261.0120 9.3648 -1895.3055 -9.5024 0.0000 0.0000 56.5803 -1227.5394 21.7182 ENERGY: 410 102.0459 246.1415 262.0041 10.6491 -1894.4186 -10.9385 0.0000 0.0000 56.9658 -1227.5507 21.8661 ENERGY: 420 103.9371 247.6355 263.2222 9.3698 -1894.9610 -14.5906 0.0000 0.0000 57.7740 -1227.6130 22.1764 ENERGY: 430 97.4127 252.5945 266.1933 9.5878 -1896.6114 -13.8979 0.0000 0.0000 57.1323 -1227.5887 21.9301 ENERGY: 440 99.4297 245.7862 267.6501 10.4164 -1890.2858 -15.2792 0.0000 0.0000 54.7572 -1227.5253 21.0184 ENERGY: 450 102.5471 247.3273 267.0732 9.7095 -1895.1844 -15.5312 0.0000 0.0000 56.4940 -1227.5645 21.6850 ENERGY: 460 103.0740 245.6676 267.0494 9.9448 -1893.9526 -15.2947 0.0000 0.0000 55.9136 -1227.5978 21.4622 ENERGY: 470 101.5696 246.3247 266.0604 9.8993 -1893.6002 -14.2683 0.0000 0.0000 56.4734 -1227.5411 21.6771 ENERGY: 480 105.5191 251.8788 263.5804 9.8229 -1894.7886 -17.2358 0.0000 0.0000 53.7563 -1227.4671 20.6342 ENERGY: 490 105.4049 248.8634 263.0720 9.6391 -1896.4663 -13.8521 0.0000 0.0000 55.7760 -1227.5630 21.4094 Info: Benchmark time: 128 CPUs 0.0061534 s/step 0.0712199 days/ns 78647 kB memory TIMING: 500 CPU: 7.96843, 0.00615457/step Wall: 7.96843, 0.00615457/step, 0.00769321 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 500 101.3042 248.3358 263.5381 10.0448 -1893.6705 -15.1227 0.0000 0.0000 57.8811 -1227.6892 22.2175 ENERGY: 510 101.9337 248.5395 264.6197 9.9845 -1896.3049 -14.4501 0.0000 0.0000 58.0211 -1227.6565 22.2712 ENERGY: 520 102.0684 247.8569 264.9622 8.8741 -1894.0305 -14.4859 0.0000 0.0000 57.2466 -1227.5082 21.9739 ENERGY: 530 99.9251 250.7669 264.6920 9.4591 -1894.7789 -10.9060 0.0000 0.0000 53.4019 -1227.4399 20.4981 ENERGY: 540 104.0243 247.4170 265.0690 9.3358 -1894.5393 -14.4194 0.0000 0.0000 55.5563 -1227.5563 21.3251 ENERGY: 550 100.8939 245.7198 266.4067 9.4673 -1894.8046 -11.1712 0.0000 0.0000 55.8528 -1227.6353 21.4389 ENERGY: 560 101.9446 246.4231 267.8631 8.7925 -1895.3255 -14.3111 0.0000 0.0000 57.0111 -1227.6023 21.8835 ENERGY: 570 103.3491 246.8873 267.4631 9.3111 -1894.6788 -17.2554 0.0000 0.0000 57.3778 -1227.5458 22.0243 ENERGY: 580 103.7104 241.7004 267.9418 9.8095 -1894.6031 -14.1394 0.0000 0.0000 57.9927 -1227.5877 22.2603 ENERGY: 590 100.2939 240.6179 269.0513 10.0416 -1895.5834 -12.2245 0.0000 0.0000 60.1225 -1227.6807 23.0778 TIMING: 600 CPU: 8.5735, 0.00605064/step Wall: 8.5735, 0.00605063/step, 0.00739521 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 600 102.7553 242.7183 269.6131 9.3080 -1897.4782 -12.1693 0.0000 0.0000 57.5761 -1227.6768 22.1004 ENERGY: 610 102.4687 245.7933 269.6476 9.2624 -1898.1964 -13.7537 0.0000 0.0000 57.1611 -1227.6170 21.9411 ENERGY: 620 106.5339 240.3825 271.0337 9.9992 -1896.1477 -16.5470 0.0000 0.0000 57.1637 -1227.5817 21.9421 ENERGY: 630 103.0677 247.5716 271.8143 10.4635 -1899.0950 -19.1308 0.0000 0.0000 57.6805 -1227.6282 22.1405 ENERGY: 640 101.0816 251.9560 270.6588 9.7606 -1900.5472 -20.1736 0.0000 0.0000 59.5645 -1227.6994 22.8636 ENERGY: 650 101.8480 252.6278 271.0377 9.7956 -1904.5258 -17.6198 0.0000 0.0000 59.1550 -1227.6814 22.7064 ENERGY: 660 107.3593 243.5283 270.9470 10.1449 -1905.0011 -14.4803 0.0000 0.0000 59.8876 -1227.6143 22.9876 ENERGY: 670 104.4504 250.0611 269.9570 9.9686 -1909.8267 -11.3028 0.0000 0.0000 59.1210 -1227.5715 22.6934 ENERGY: 680 105.1029 248.6755 268.9806 9.0132 -1909.5628 -9.4597 0.0000 0.0000 59.6540 -1227.5963 22.8980 ENERGY: 690 100.6389 248.7938 268.9984 9.3864 -1905.5913 -10.1719 0.0000 0.0000 60.3179 -1227.6276 23.1528 TIMING: 700 CPU: 9.17063, 0.00597133/step Wall: 9.17063, 0.00597133/step, 0.00713242 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 700 102.4619 247.3582 269.3629 9.5724 -1907.1837 -10.1085 0.0000 0.0000 60.9048 -1227.6320 23.3781 ENERGY: 710 97.9877 252.6284 269.0505 8.7137 -1905.3706 -11.6742 0.0000 0.0000 61.0513 -1227.6132 23.4343 ENERGY: 720 103.4983 248.5781 269.4375 10.5781 -1907.8667 -14.1055 0.0000 0.0000 62.2883 -1227.5919 23.9092 ENERGY: 730 104.4854 251.2625 269.7470 9.8579 -1912.1630 -12.5928 0.0000 0.0000 61.8238 -1227.5791 23.7309 ENERGY: 740 104.5788 250.8878 268.4815 8.7878 -1911.0514 -10.6474 0.0000 0.0000 61.3690 -1227.5939 23.5563 ENERGY: 750 100.5906 253.6000 268.8513 9.2930 -1911.6671 -10.5960 0.0000 0.0000 62.3140 -1227.6141 23.9190 ENERGY: 760 101.8153 250.4847 270.0729 10.0188 -1911.3810 -11.4286 0.0000 0.0000 62.8228 -1227.5951 24.1143 ENERGY: 770 102.3548 251.0449 271.4461 9.8658 -1910.7111 -12.4721 0.0000 0.0000 60.9221 -1227.5493 23.3848 ENERGY: 780 105.2888 243.8371 273.3688 8.9752 -1910.6155 -11.3743 0.0000 0.0000 62.9533 -1227.5667 24.1644 ENERGY: 790 103.5493 247.3920 274.8743 9.4568 -1913.7868 -12.8899 0.0000 0.0000 63.8125 -1227.5918 24.4942 TIMING: 800 CPU: 9.77741, 0.00606781/step Wall: 9.77741, 0.00606781/step, 0.00707911 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 800 103.6752 242.6333 275.4123 9.4738 -1915.0235 -9.0815 0.0000 0.0000 65.3134 -1227.5971 25.0703 ENERGY: 810 106.8846 247.5201 274.7158 9.6430 -1920.3896 -10.8782 0.0000 0.0000 64.9410 -1227.5633 24.9274 ENERGY: 820 105.1046 246.4896 274.7681 10.0262 -1922.7466 -5.6435 0.0000 0.0000 64.4732 -1227.5285 24.7478 ENERGY: 830 103.9808 247.9700 274.2877 9.5983 -1924.4082 -3.2750 0.0000 0.0000 64.3301 -1227.5165 24.6929 ENERGY: 840 102.4723 251.1975 273.2759 9.6305 -1924.9319 -4.2829 0.0000 0.0000 65.0954 -1227.5432 24.9866 ENERGY: 850 107.1497 246.7374 272.2684 9.5010 -1922.3448 -6.1980 0.0000 0.0000 65.2872 -1227.5992 25.0603 ENERGY: 860 104.8673 246.9193 273.0775 9.9848 -1925.7729 -2.4863 0.0000 0.0000 65.7905 -1227.6198 25.2535 ENERGY: 870 106.9102 250.8226 273.4604 9.7375 -1928.3254 -3.4510 0.0000 0.0000 63.2939 -1227.5518 24.2951 ENERGY: 880 107.5190 253.8762 275.5383 10.0211 -1930.1173 -7.1240 0.0000 0.0000 62.7788 -1227.5079 24.0974 ENERGY: 890 109.5750 246.7192 278.2644 9.7376 -1928.8363 -5.4104 0.0000 0.0000 62.4006 -1227.5498 23.9523 TIMING: 900 CPU: 10.374, 0.00596586/step Wall: 10.374, 0.00596587/step, 0.00679446 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 900 109.4794 251.3940 278.7966 9.2567 -1932.8827 -4.0649 0.0000 0.0000 60.4130 -1227.6080 23.1893 ENERGY: 910 110.4238 248.9203 278.5518 10.0346 -1934.6342 -2.1060 0.0000 0.0000 61.2087 -1227.6010 23.4948 ENERGY: 920 105.4191 252.2425 277.7749 10.4015 -1932.2534 -2.2363 0.0000 0.0000 61.1192 -1227.5325 23.4604 ENERGY: 930 106.3610 247.8534 276.4471 9.4205 -1932.0206 1.1322 0.0000 0.0000 63.2569 -1227.5495 24.2810 ENERGY: 940 104.2638 243.9974 276.2184 9.4551 -1931.9104 5.5524 0.0000 0.0000 64.7873 -1227.6360 24.8684 ENERGY: 950 103.2557 239.2403 276.3715 10.2460 -1927.3720 5.1131 0.0000 0.0000 65.4841 -1227.6612 25.1359 ENERGY: 960 99.9911 244.0431 276.3144 10.6041 -1931.4694 7.6444 0.0000 0.0000 65.2743 -1227.5980 25.0553 ENERGY: 970 104.6140 244.2736 275.4591 9.7062 -1932.0290 6.7664 0.0000 0.0000 63.6593 -1227.5505 24.4354 ENERGY: 980 100.7726 246.4397 275.5598 9.7094 -1932.0395 6.7517 0.0000 0.0000 65.2113 -1227.5950 25.0311 ENERGY: 990 103.2709 243.1163 276.2545 9.7957 -1932.5087 7.3500 0.0000 0.0000 65.1002 -1227.6211 24.9885 REASSIGNING VELOCITIES AT STEP 1000 TO 50 KELVIN. TIMING: 1000 CPU: 10.9687, 0.00594747/step Wall: 10.9687, 0.00594746/step, 0.00660829 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1000 101.0341 252.1852 276.8212 10.3661 -1937.7441 4.2889 0.0000 0.0000 126.0389 -1167.0096 48.3796 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 1000 ENERGY: 1010 119.2558 258.2971 278.8642 12.1065 -1931.7819 8.4387 0.0000 0.0000 88.4690 -1166.3507 33.9585 ENERGY: 1020 118.7912 270.5088 279.1905 11.2954 -1934.4213 8.6647 0.0000 0.0000 80.3200 -1165.6508 30.8306 ENERGY: 1030 119.5229 271.8055 279.7100 10.9645 -1932.7708 5.2056 0.0000 0.0000 79.8179 -1165.7443 30.6378 ENERGY: 1040 115.5877 263.2827 281.8514 10.7410 -1932.3690 5.5931 0.0000 0.0000 88.9936 -1166.3196 34.1599 ENERGY: 1050 114.3901 265.8059 280.7968 11.9480 -1930.2810 -1.2546 0.0000 0.0000 92.2142 -1166.3805 35.3961 ENERGY: 1060 122.3714 263.0821 281.6163 12.2577 -1935.4953 3.2442 0.0000 0.0000 87.0150 -1165.9086 33.4004 ENERGY: 1070 127.2009 271.0682 283.2071 11.5584 -1944.6665 1.4754 0.0000 0.0000 84.4108 -1165.7458 32.4008 ENERGY: 1080 122.4849 265.5567 283.2524 11.7462 -1938.1771 -4.1076 0.0000 0.0000 93.1403 -1166.1041 35.7516 ENERGY: 1090 118.9295 271.0594 284.2436 11.6326 -1939.1115 -5.4793 0.0000 0.0000 92.4929 -1166.2329 35.5031 TIMING: 1100 CPU: 11.5659, 0.00597191/step Wall: 11.5659, 0.00597192/step, 0.00646958 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1100 123.2325 275.7613 284.8340 12.6059 -1941.2627 -6.4486 0.0000 0.0000 85.3706 -1165.9070 32.7692 ENERGY: 1110 120.0296 273.8263 282.5182 13.1882 -1936.6123 -6.3262 0.0000 0.0000 87.7029 -1165.6732 33.6645 ENERGY: 1120 120.2064 263.1114 282.5932 12.8008 -1933.5418 1.5026 0.0000 0.0000 87.5461 -1165.7813 33.6043 ENERGY: 1130 117.5265 268.7542 283.6057 12.0535 -1941.1693 -0.1611 0.0000 0.0000 93.3619 -1166.0286 35.8366 ENERGY: 1140 121.4165 262.5692 285.2637 12.9815 -1939.6496 -1.5210 0.0000 0.0000 92.9136 -1166.0260 35.6646 ENERGY: 1150 117.9768 264.3004 284.3444 11.9964 -1933.9562 -1.6585 0.0000 0.0000 91.1463 -1165.8504 34.9862 ENERGY: 1160 120.4817 266.0285 286.7566 12.0068 -1939.8608 -0.4315 0.0000 0.0000 89.2579 -1165.7609 34.2613 ENERGY: 1170 120.1377 266.0301 287.8941 13.5212 -1936.2434 -6.6430 0.0000 0.0000 89.5032 -1165.8002 34.3555 ENERGY: 1180 119.2470 265.9557 288.2747 13.4671 -1928.2077 -11.7265 0.0000 0.0000 87.1765 -1165.8133 33.4624 ENERGY: 1190 118.2453 267.7389 285.4704 11.2092 -1926.0808 -11.7955 0.0000 0.0000 89.4091 -1165.8034 34.3194 TIMING: 1200 CPU: 12.1598, 0.00593824/step Wall: 12.1598, 0.00593824/step, 0.00626814 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1200 127.9119 261.3206 285.3653 11.5822 -1931.1912 -13.9555 0.0000 0.0000 93.0767 -1165.8900 35.7272 ENERGY: 1210 119.6892 268.2657 284.3973 13.5302 -1936.4548 -12.3755 0.0000 0.0000 96.9203 -1166.0275 37.2025 ENERGY: 1220 116.3673 269.7732 284.6926 12.2103 -1935.8426 -7.7165 0.0000 0.0000 94.5266 -1165.9890 36.2837 ENERGY: 1230 124.4704 268.0219 285.3512 12.2220 -1937.2590 -10.1416 0.0000 0.0000 91.5235 -1165.8115 35.1310 ENERGY: 1240 122.4701 268.3895 284.0211 11.8839 -1936.8171 -5.7032 0.0000 0.0000 90.0032 -1165.7525 34.5474 ENERGY: 1250 113.5473 267.1041 283.0408 10.7783 -1934.7346 -2.0811 0.0000 0.0000 96.3916 -1165.9536 36.9996 ENERGY: 1260 115.4118 266.8202 282.9790 11.0285 -1936.2231 -3.8055 0.0000 0.0000 97.7386 -1166.0504 37.5166 ENERGY: 1270 117.0540 265.3530 284.9474 11.3225 -1934.7417 -7.1998 0.0000 0.0000 97.3507 -1165.9138 37.3678 ENERGY: 1280 114.7204 258.9358 285.4733 11.3320 -1932.4610 -6.4683 0.0000 0.0000 102.5964 -1165.8714 39.3813 ENERGY: 1290 117.2487 258.4681 284.8615 11.8990 -1933.8830 -4.8952 0.0000 0.0000 100.2936 -1166.0073 38.4974 TIMING: 1300 CPU: 12.7528, 0.00593/step Wall: 12.7528, 0.00592999/step, 0.00609471 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1300 115.5664 261.6756 284.2257 11.5596 -1942.2183 -1.9346 0.0000 0.0000 104.9296 -1166.1961 40.2769 ENERGY: 1310 113.8409 262.5088 285.5589 10.9471 -1940.0922 -4.6833 0.0000 0.0000 105.8381 -1166.0817 40.6256 ENERGY: 1320 119.1884 268.8952 283.5362 11.4768 -1945.3212 -7.0503 0.0000 0.0000 103.4641 -1165.8108 39.7144 ENERGY: 1330 115.8156 269.6810 280.5376 10.7468 -1943.8365 -3.2875 0.0000 0.0000 104.5159 -1165.8271 40.1181 ENERGY: 1340 117.1030 264.1503 279.6063 12.2687 -1944.6918 -0.4788 0.0000 0.0000 105.9676 -1166.0747 40.6753 ENERGY: 1350 115.8817 261.3471 281.3395 12.6520 -1941.9404 -0.1426 0.0000 0.0000 104.6815 -1166.1812 40.1816 ENERGY: 1360 114.5839 272.5355 284.9486 11.3496 -1948.4695 -7.7238 0.0000 0.0000 106.7073 -1166.0685 40.9592 ENERGY: 1370 118.3421 265.3944 285.2820 10.3213 -1952.1559 -2.4948 0.0000 0.0000 109.3724 -1165.9385 41.9822 ENERGY: 1380 121.3969 267.0917 284.7678 11.2354 -1949.8377 -8.1878 0.0000 0.0000 107.6154 -1165.9183 41.3078 ENERGY: 1390 115.0514 269.9580 284.8554 12.0901 -1951.1500 -8.0585 0.0000 0.0000 111.2517 -1166.0019 42.7036 TIMING: 1400 CPU: 13.3355, 0.00582738/step Wall: 13.3355, 0.00582739/step, 0.00582739 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1400 117.7237 271.6567 283.7329 10.3866 -1952.1676 -8.6120 0.0000 0.0000 111.2902 -1165.9895 42.7184 ENERGY: 1410 122.3482 265.8419 282.3306 9.6444 -1949.9566 -4.9953 0.0000 0.0000 108.8826 -1165.9042 41.7942 ENERGY: 1420 121.4220 268.5942 280.7239 10.0265 -1956.9861 -0.8031 0.0000 0.0000 111.1431 -1165.8795 42.6619 ENERGY: 1430 119.3074 277.6760 282.1609 12.6041 -1956.3833 -9.3362 0.0000 0.0000 108.0679 -1165.9034 41.4815 ENERGY: 1440 114.9998 276.2317 282.2572 10.8478 -1957.0918 -8.8004 0.0000 0.0000 115.5288 -1166.0269 44.3453 ENERGY: 1450 117.7961 268.5037 281.2970 10.4772 -1954.7169 -7.0598 0.0000 0.0000 117.6512 -1166.0516 45.1600 ENERGY: 1460 124.9744 268.6112 281.7279 10.2709 -1966.1027 -1.5613 0.0000 0.0000 116.1257 -1165.9541 44.5744 ENERGY: 1470 123.4334 274.4618 282.7841 12.5648 -1976.4194 5.2456 0.0000 0.0000 112.0744 -1165.8552 43.0194 ENERGY: 1480 116.6222 285.6812 282.3088 11.8901 -1978.9335 8.6912 0.0000 0.0000 107.8722 -1165.8678 41.4064 ENERGY: 1490 121.1543 277.8850 282.0832 10.5097 -1980.2408 14.0123 0.0000 0.0000 108.6302 -1165.9662 41.6973 TIMING: 1500 CPU: 13.9173, 0.00581813/step Wall: 13.9173, 0.00581812/step, 0.00565651 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1500 123.7189 273.3230 282.0986 10.9037 -1975.5928 7.6375 0.0000 0.0000 111.8988 -1166.0124 42.9520 ENERGY: 1510 116.7495 278.6054 280.4698 11.5230 -1974.1417 4.8220 0.0000 0.0000 115.9807 -1165.9913 44.5188 ENERGY: 1520 115.3829 287.2244 281.0383 10.9983 -1970.9705 -5.5453 0.0000 0.0000 115.9588 -1165.9131 44.5104 ENERGY: 1530 119.8574 279.0987 280.5216 10.3027 -1964.6275 -6.9868 0.0000 0.0000 115.9647 -1165.8691 44.5126 ENERGY: 1540 121.4380 271.6085 277.5168 10.1562 -1957.5874 -1.9369 0.0000 0.0000 112.9279 -1165.8768 43.3470 ENERGY: 1550 121.6932 277.0957 275.7244 10.6045 -1957.3816 -7.3735 0.0000 0.0000 113.6451 -1165.9922 43.6223 ENERGY: 1560 115.9688 280.1282 276.7000 12.4822 -1960.3473 -1.7168 0.0000 0.0000 110.7388 -1166.0460 42.5067 ENERGY: 1570 112.0733 272.0477 280.1656 11.3753 -1957.1122 7.0208 0.0000 0.0000 108.4761 -1165.9533 41.6382 ENERGY: 1580 122.7443 264.7782 280.0082 9.3731 -1959.9790 4.6265 0.0000 0.0000 112.5360 -1165.9127 43.1966 ENERGY: 1590 117.6277 270.3824 280.1374 10.0813 -1963.9365 5.3168 0.0000 0.0000 114.3974 -1165.9936 43.9110 TIMING: 1600 CPU: 14.5171, 0.00599753/step Wall: 14.5171, 0.00599754/step, 0.00566434 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1600 105.9071 270.6648 282.0554 10.7289 -1960.7758 9.5367 0.0000 0.0000 115.7905 -1166.0924 44.4458 ENERGY: 1610 112.4567 277.5843 284.3659 10.2228 -1970.1828 4.9421 0.0000 0.0000 114.5681 -1166.0431 43.9766 ENERGY: 1620 120.9208 270.7538 286.3426 10.0392 -1972.2905 7.6685 0.0000 0.0000 110.6705 -1165.8951 42.4805 ENERGY: 1630 119.5146 274.0090 283.9451 10.0011 -1966.7545 2.7819 0.0000 0.0000 110.6272 -1165.8757 42.4639 ENERGY: 1640 118.5699 272.7930 280.3436 11.1969 -1970.3854 6.6051 0.0000 0.0000 114.8731 -1166.0037 44.0937 ENERGY: 1650 117.7550 275.1890 280.5683 10.5700 -1977.9511 7.4110 0.0000 0.0000 120.3656 -1166.0923 46.2019 ENERGY: 1660 121.7221 271.0879 282.2682 10.5619 -1975.2360 3.8029 0.0000 0.0000 119.7711 -1166.0219 45.9737 ENERGY: 1670 126.1794 272.7521 281.3567 8.7376 -1978.0076 2.7071 0.0000 0.0000 120.3105 -1165.9641 46.1808 ENERGY: 1680 119.0526 282.8425 277.2099 9.0172 -1970.8452 -1.8762 0.0000 0.0000 118.6706 -1165.9287 45.5513 ENERGY: 1690 119.2986 279.2766 277.7736 11.1115 -1972.3977 1.4874 0.0000 0.0000 117.5162 -1165.9338 45.1082 TIMING: 1700 CPU: 15.125, 0.00607962/step Wall: 15.125, 0.00607962/step, 0.00557299 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1700 123.2011 277.0336 280.5360 11.7018 -1971.9644 -5.1825 0.0000 0.0000 118.6556 -1166.0189 45.5455 ENERGY: 1710 119.2495 279.0289 282.0875 10.8753 -1971.8712 -3.3451 0.0000 0.0000 117.9430 -1166.0320 45.2720 ENERGY: 1720 120.4906 276.6611 280.6530 10.7302 -1970.2060 -4.8882 0.0000 0.0000 120.5985 -1165.9608 46.2913 ENERGY: 1730 122.7016 278.3706 281.4017 11.4553 -1976.4441 -4.1000 0.0000 0.0000 120.7278 -1165.8871 46.3409 ENERGY: 1740 120.8492 272.5086 286.0239 12.1177 -1982.2466 3.2447 0.0000 0.0000 121.5619 -1165.9407 46.6611 ENERGY: 1750 120.4759 271.7481 287.3668 11.9091 -1989.8091 10.3571 0.0000 0.0000 121.9201 -1166.0320 46.7986 ENERGY: 1760 121.1665 278.4593 287.7183 10.1830 -1995.9358 8.6215 0.0000 0.0000 123.7736 -1166.0136 47.5101 ENERGY: 1770 121.1001 272.8457 289.7898 11.3334 -1992.0812 10.4982 0.0000 0.0000 120.6420 -1165.8720 46.3080 ENERGY: 1780 120.0809 271.0197 289.4118 9.5073 -1987.7179 8.4858 0.0000 0.0000 123.3662 -1165.8462 47.3537 ENERGY: 1790 126.1473 265.0473 292.9362 9.6788 -1986.0207 4.9211 0.0000 0.0000 121.3628 -1165.9270 46.5847 TIMING: 1800 CPU: 15.7232, 0.00598201/step Wall: 15.7232, 0.005982/step, 0.00531733 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1800 124.9681 267.6605 295.3298 10.2502 -1987.1701 -0.1703 0.0000 0.0000 123.1523 -1165.9794 47.2716 ENERGY: 1810 121.7891 263.4106 293.0791 9.2139 -1980.4370 2.5254 0.0000 0.0000 124.4681 -1165.9508 47.7766 ENERGY: 1820 123.0410 264.8805 293.7727 10.1155 -1975.8100 -2.5816 0.0000 0.0000 120.7078 -1165.8740 46.3333 ENERGY: 1830 127.4578 268.6738 295.8403 9.9338 -1983.3636 -1.9787 0.0000 0.0000 117.5964 -1165.8402 45.1390 ENERGY: 1840 123.3672 272.7339 296.1516 9.8184 -1981.8641 -3.4772 0.0000 0.0000 117.3263 -1165.9440 45.0353 ENERGY: 1850 118.2104 270.2134 290.2049 10.0645 -1971.7059 -4.6800 0.0000 0.0000 121.5886 -1166.1041 46.6714 ENERGY: 1860 119.1655 263.7669 286.4087 10.5878 -1971.9837 1.4186 0.0000 0.0000 124.5016 -1166.1346 47.7895 ENERGY: 1870 124.5458 268.5394 285.6998 10.4364 -1977.1777 1.7752 0.0000 0.0000 120.2188 -1165.9622 46.1456 ENERGY: 1880 121.3345 266.2587 286.0277 8.5615 -1979.2159 9.0307 0.0000 0.0000 122.1523 -1165.8506 46.8877 ENERGY: 1890 117.4453 265.2360 285.6926 9.2000 -1979.7528 11.6037 0.0000 0.0000 124.6648 -1165.9103 47.8522 TIMING: 1900 CPU: 16.3237, 0.00600457/step Wall: 16.3237, 0.00600458/step, 0.00517061 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1900 119.6719 264.9655 284.9354 10.2929 -1980.2281 6.4999 0.0000 0.0000 127.7726 -1166.0900 49.0451 ENERGY: 1910 116.7461 272.7520 281.8020 10.5237 -1976.9986 2.6357 0.0000 0.0000 126.4479 -1166.0911 48.5366 ENERGY: 1920 117.5549 270.4576 283.0420 10.5131 -1973.6366 3.0933 0.0000 0.0000 123.0853 -1165.8904 47.2459 ENERGY: 1930 125.5354 273.9987 285.9655 10.0168 -1980.3072 -3.3061 0.0000 0.0000 122.2418 -1165.8551 46.9221 ENERGY: 1940 124.1619 271.4465 286.5986 9.0321 -1980.4749 0.8173 0.0000 0.0000 122.3661 -1166.0523 46.9698 ENERGY: 1950 118.6600 270.4238 285.2278 9.2197 -1975.3801 0.7649 0.0000 0.0000 124.8705 -1166.2134 47.9311 ENERGY: 1960 123.2878 271.7859 289.3101 10.4693 -1985.0626 -1.2877 0.0000 0.0000 125.3908 -1166.1065 48.1308 ENERGY: 1970 124.5851 280.4648 291.4860 10.0164 -1991.4502 -1.0694 0.0000 0.0000 120.0769 -1165.8904 46.0911 ENERGY: 1980 118.5497 280.4873 292.4624 7.7147 -1984.3699 -0.0112 0.0000 0.0000 119.2365 -1165.9304 45.7685 ENERGY: 1990 123.9767 270.2597 293.5725 9.7325 -1982.0387 -3.4229 0.0000 0.0000 121.7950 -1166.1252 46.7506 WRITING COORDINATES TO DCD FILE AT STEP 2000 REASSIGNING VELOCITIES AT STEP 2000 TO 75 KELVIN. TIMING: 2000 CPU: 16.9429, 0.00619234/step Wall: 16.9429, 0.00619233/step, 0.00516028 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2000 121.9956 263.2185 291.0338 9.9309 -1975.5542 -1.7599 0.0000 0.0000 197.4706 -1093.6647 75.7984 ENERGY: 2010 136.6162 289.4353 296.2987 12.5176 -1975.9598 -1.3942 0.0000 0.0000 149.7851 -1092.7010 57.4945 ENERGY: 2020 146.1150 302.4245 294.3520 9.4466 -1982.5622 -7.4964 0.0000 0.0000 145.8932 -1091.8273 56.0006 ENERGY: 2030 141.4672 315.1831 298.0913 12.3451 -1995.9766 -4.3626 0.0000 0.0000 141.1946 -1092.0579 54.1971 ENERGY: 2040 139.3800 303.8684 298.2882 11.5311 -1993.9227 -7.5523 0.0000 0.0000 155.6712 -1092.7361 59.7539 ENERGY: 2050 137.0710 290.7349 296.5589 11.7215 -1982.1429 -2.3490 0.0000 0.0000 155.8917 -1092.5139 59.8385 ENERGY: 2060 141.9518 292.4221 294.7918 10.8172 -1980.4387 0.1976 0.0000 0.0000 148.4129 -1091.8452 56.9678 ENERGY: 2070 145.0117 289.1572 292.9746 10.7476 -1977.8633 -1.3271 0.0000 0.0000 149.3970 -1091.9024 57.3455 ENERGY: 2080 135.3533 292.2930 292.7586 12.1437 -1980.5597 -0.4124 0.0000 0.0000 155.9627 -1092.4608 59.8658 ENERGY: 2090 131.0903 289.8146 291.5955 14.1984 -1978.2785 0.8057 0.0000 0.0000 158.2867 -1092.4874 60.7578 TIMING: 2100 CPU: 17.5597, 0.00616831/step Wall: 17.5597, 0.00616831/step, 0.00496892 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2100 141.6950 287.0081 290.1194 13.4263 -1973.1247 2.2818 0.0000 0.0000 146.6816 -1091.9125 56.3032 ENERGY: 2110 138.9613 299.7840 288.7222 10.8817 -1977.0285 -1.1568 0.0000 0.0000 148.0423 -1091.7938 56.8255 ENERGY: 2120 133.9671 286.9170 290.9035 12.7853 -1974.7316 5.2659 0.0000 0.0000 152.6821 -1092.2107 58.6065 ENERGY: 2130 143.0858 284.8210 290.4453 14.0885 -1983.2785 1.0797 0.0000 0.0000 157.2898 -1092.4683 60.3752 ENERGY: 2140 148.7909 285.7302 288.2921 10.3607 -1979.3013 2.8560 0.0000 0.0000 151.0007 -1092.2706 57.9611 ENERGY: 2150 143.4281 291.2416 291.9685 10.6367 -1980.2740 -0.4619 0.0000 0.0000 151.3385 -1092.1226 58.0908 ENERGY: 2160 147.5006 287.0148 293.0516 13.2639 -1984.5888 3.6234 0.0000 0.0000 148.0402 -1092.0944 56.8247 ENERGY: 2170 147.9717 293.8884 291.9500 11.3397 -1982.6706 -4.3211 0.0000 0.0000 149.8256 -1092.0163 57.5100 ENERGY: 2180 144.2900 286.1494 292.2400 10.6343 -1971.8017 0.6585 0.0000 0.0000 145.9461 -1091.8835 56.0209 ENERGY: 2190 139.5598 281.0474 293.6520 10.5073 -1978.2335 4.3766 0.0000 0.0000 157.0445 -1092.0459 60.2810 TIMING: 2200 CPU: 18.1803, 0.00620583/step Wall: 18.1803, 0.00620583/step, 0.00482676 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2200 151.8498 287.0837 295.6125 12.6857 -1990.1925 -4.2201 0.0000 0.0000 154.9562 -1092.2248 59.4794 ENERGY: 2210 140.2370 284.7746 293.3312 10.2805 -1986.4190 7.3067 0.0000 0.0000 158.2472 -1092.2418 60.7426 ENERGY: 2220 144.3660 293.5982 288.5804 12.1942 -1991.4873 5.5038 0.0000 0.0000 155.2167 -1092.0280 59.5794 ENERGY: 2230 142.7029 294.7547 289.3839 14.0721 -1995.2608 9.2127 0.0000 0.0000 153.2235 -1091.9109 58.8143 ENERGY: 2240 148.8169 286.6066 291.4688 12.3992 -1983.0047 0.8840 0.0000 0.0000 150.8618 -1091.9674 57.9078 ENERGY: 2250 140.1513 289.2303 287.5668 11.2607 -1972.6264 3.9452 0.0000 0.0000 148.4589 -1092.0132 56.9855 ENERGY: 2260 148.7204 289.2884 289.1433 12.5519 -1984.1639 -1.6427 0.0000 0.0000 154.0271 -1092.0756 59.1228 ENERGY: 2270 138.2915 290.6099 286.9172 13.7574 -1975.5449 -4.7005 0.0000 0.0000 158.5389 -1092.1305 60.8546 ENERGY: 2280 140.4651 282.9557 285.5696 12.5312 -1971.1795 -6.3382 0.0000 0.0000 163.6877 -1092.3083 62.8310 ENERGY: 2290 138.4189 284.4686 289.4052 11.3684 -1972.2583 -8.5963 0.0000 0.0000 164.6361 -1092.5575 63.1950 TIMING: 2300 CPU: 18.7975, 0.00617214/step Wall: 18.7975, 0.00617214/step, 0.0046291 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2300 140.6576 290.2779 291.0410 10.8415 -1976.1515 -8.1533 0.0000 0.0000 158.9132 -1092.5735 60.9983 ENERGY: 2310 136.9096 293.1531 288.3592 10.2460 -1975.0305 0.1879 0.0000 0.0000 153.9074 -1092.2674 59.0768 ENERGY: 2320 138.3473 294.9423 286.8990 11.2179 -1980.8388 -0.3393 0.0000 0.0000 157.7459 -1092.0258 60.5502 ENERGY: 2330 136.5137 286.9691 289.2763 12.1673 -1981.8955 10.1417 0.0000 0.0000 154.7431 -1092.0843 59.3976 ENERGY: 2340 133.6122 273.3789 290.8805 12.3920 -1974.4203 7.2043 0.0000 0.0000 164.5566 -1092.3958 63.1645 ENERGY: 2350 132.9169 281.2585 292.5448 13.4791 -1981.1756 2.9827 0.0000 0.0000 165.5849 -1092.4087 63.5592 ENERGY: 2360 135.9143 284.7418 290.5308 11.2226 -1980.0779 7.9461 0.0000 0.0000 157.5812 -1092.1410 60.4870 ENERGY: 2370 141.3973 280.3111 286.1588 11.6065 -1977.0166 3.6294 0.0000 0.0000 161.8033 -1092.1101 62.1077 ENERGY: 2380 143.4203 279.5639 286.6922 14.2659 -1976.8900 -0.1896 0.0000 0.0000 160.8943 -1092.2431 61.7587 ENERGY: 2390 139.1205 281.3639 287.7840 14.2529 -1983.3335 3.8469 0.0000 0.0000 164.6476 -1092.3177 63.1994 TIMING: 2400 CPU: 19.4065, 0.00608947/step Wall: 19.4065, 0.00608947/step, 0.00439795 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2400 131.6049 292.9846 288.7870 10.0548 -1981.9026 3.4223 0.0000 0.0000 162.8733 -1092.1757 62.5184 ENERGY: 2410 142.6190 283.4111 289.2085 11.3237 -1979.8392 5.2512 0.0000 0.0000 155.9786 -1092.0471 59.8718 ENERGY: 2420 146.4547 281.6891 290.6239 13.3238 -1977.1247 -2.7292 0.0000 0.0000 155.6084 -1092.1539 59.7298 ENERGY: 2430 128.0458 288.7061 291.7450 12.4598 -1979.5402 5.3069 0.0000 0.0000 160.9635 -1092.3131 61.7853 ENERGY: 2440 136.6112 289.1883 292.0570 9.4994 -1976.9060 0.7837 0.0000 0.0000 156.5032 -1092.2632 60.0732 ENERGY: 2450 147.1619 276.8070 291.4438 11.1433 -1976.9872 -0.2383 0.0000 0.0000 158.4934 -1092.1761 60.8371 ENERGY: 2460 140.4936 291.8039 291.5144 14.0060 -1982.9272 2.3658 0.0000 0.0000 150.7197 -1092.0238 57.8533 ENERGY: 2470 134.3814 302.6999 291.3534 11.7290 -1990.6052 0.9490 0.0000 0.0000 157.4687 -1092.0237 60.4438 ENERGY: 2480 141.4827 294.1744 293.1161 10.4979 -1994.9350 1.3251 0.0000 0.0000 162.2529 -1092.0859 62.2802 ENERGY: 2490 142.5188 298.1491 295.4657 11.0639 -1995.6269 -3.4105 0.0000 0.0000 159.6683 -1092.1717 61.2881 TIMING: 2500 CPU: 20.0148, 0.00608272/step Wall: 20.0148, 0.00608272/step, 0.00422411 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2500 141.9763 284.6992 291.5785 13.5574 -1987.4587 -1.1158 0.0000 0.0000 164.5040 -1092.2591 63.1443 ENERGY: 2510 147.5796 297.5008 291.6731 12.1677 -1989.3667 -8.8326 0.0000 0.0000 157.1464 -1092.1317 60.3201 ENERGY: 2520 150.2931 300.0488 290.5980 13.4064 -1990.2099 -10.6849 0.0000 0.0000 154.5253 -1092.0232 59.3140 ENERGY: 2530 150.5279 287.3648 289.7241 12.0794 -1988.8373 1.3235 0.0000 0.0000 155.8340 -1091.9836 59.8164 ENERGY: 2540 140.9358 294.6622 290.6632 12.4845 -1986.6191 0.1224 0.0000 0.0000 155.7384 -1092.0127 59.7796 ENERGY: 2550 152.7897 299.5537 290.8583 13.6439 -1994.8110 -13.0930 0.0000 0.0000 158.9473 -1092.1112 61.0114 ENERGY: 2560 151.9194 290.2929 290.0879 12.5686 -1993.8836 -3.9190 0.0000 0.0000 160.7157 -1092.2182 61.6902 ENERGY: 2570 144.4196 290.4535 289.6278 12.5947 -1986.7391 0.1022 0.0000 0.0000 157.2918 -1092.2494 60.3759 ENERGY: 2580 147.5228 285.5236 289.3046 10.5688 -1986.0252 0.0741 0.0000 0.0000 160.7417 -1092.2896 61.7001 ENERGY: 2590 137.7206 292.4776 288.4595 10.9549 -1977.3999 -3.0117 0.0000 0.0000 158.4838 -1092.3152 60.8335 TIMING: 2600 CPU: 20.6276, 0.00612871/step Wall: 20.6276, 0.00612872/step, 0.00408581 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2600 131.8349 289.1674 287.9612 11.7038 -1980.7091 4.1260 0.0000 0.0000 163.4981 -1092.4176 62.7582 ENERGY: 2610 133.0781 285.2257 288.5742 15.7984 -1984.1339 6.1733 0.0000 0.0000 162.9215 -1092.3627 62.5369 ENERGY: 2620 144.8100 290.6384 284.5586 11.0665 -1981.4196 -1.4215 0.0000 0.0000 159.5576 -1092.2099 61.2457 ENERGY: 2630 140.3779 278.7738 283.6368 9.5785 -1966.6023 -2.9326 0.0000 0.0000 164.9080 -1092.2598 63.2994 ENERGY: 2640 135.5602 292.4741 288.1603 11.3860 -1974.2748 -6.7981 0.0000 0.0000 161.0657 -1092.4267 61.8245 ENERGY: 2650 131.4139 300.4596 290.2865 12.8306 -1980.8976 -7.7487 0.0000 0.0000 161.1402 -1092.5155 61.8531 ENERGY: 2660 140.0231 295.8587 287.7647 12.1896 -1977.4935 -5.7333 0.0000 0.0000 155.0736 -1092.3171 59.5245 ENERGY: 2670 133.6977 286.9284 288.7743 10.8455 -1970.1737 -1.0804 0.0000 0.0000 158.8723 -1092.1360 60.9826 ENERGY: 2680 141.5185 284.5906 293.8918 10.9161 -1982.3025 -0.6295 0.0000 0.0000 159.8422 -1092.1729 61.3549 ENERGY: 2690 139.8330 285.1577 294.6995 11.2187 -1981.9260 -0.0450 0.0000 0.0000 158.7427 -1092.3194 60.9328 TIMING: 2700 CPU: 21.2454, 0.00617782/step Wall: 21.2454, 0.00617781/step, 0.00394693 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2700 136.0379 286.3048 290.1165 10.4685 -1976.2362 2.1052 0.0000 0.0000 158.8987 -1092.3046 60.9927 ENERGY: 2710 143.1190 279.5966 292.6615 11.6348 -1979.1718 2.2508 0.0000 0.0000 157.7752 -1092.1339 60.5615 ENERGY: 2720 140.2615 294.0291 295.1173 10.9415 -1978.9553 -9.0605 0.0000 0.0000 155.5995 -1092.0669 59.7263 ENERGY: 2730 131.3112 301.8502 291.7275 9.9208 -1973.0419 -10.9981 0.0000 0.0000 157.0125 -1092.2177 60.2687 ENERGY: 2740 136.0190 288.7927 289.6121 9.7546 -1977.6944 1.5059 0.0000 0.0000 159.6642 -1092.3459 61.2866 ENERGY: 2750 138.9998 288.2728 287.0790 11.2116 -1980.9681 1.8482 0.0000 0.0000 161.3182 -1092.2385 61.9215 ENERGY: 2760 139.2718 287.3551 286.8350 12.5506 -1981.3618 2.2376 0.0000 0.0000 161.0918 -1092.0199 61.8345 ENERGY: 2770 141.1156 287.1036 288.6527 10.3122 -1984.6961 8.2363 0.0000 0.0000 157.2850 -1091.9907 60.3733 ENERGY: 2780 137.7267 289.2402 287.9728 9.1726 -1987.9126 11.2012 0.0000 0.0000 160.3890 -1092.2101 61.5648 ENERGY: 2790 139.9164 284.2547 288.2474 12.0127 -1984.7616 8.9314 0.0000 0.0000 159.1584 -1092.2406 61.0924 TIMING: 2800 CPU: 21.8658, 0.00620416/step Wall: 21.8658, 0.00620416/step, 0.00379143 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2800 141.3409 291.7988 284.3783 12.3808 -1981.3477 6.1363 0.0000 0.0000 153.3319 -1091.9807 58.8559 ENERGY: 2810 138.4770 292.7896 284.9745 9.0797 -1976.8441 8.4168 0.0000 0.0000 151.2930 -1091.8135 58.0733 ENERGY: 2820 139.8151 285.5436 288.9744 10.5389 -1973.4273 2.4144 0.0000 0.0000 154.2242 -1091.9167 59.1984 ENERGY: 2830 142.3401 284.4983 289.2548 13.2701 -1974.3313 -2.1133 0.0000 0.0000 155.0750 -1092.0063 59.5250 ENERGY: 2840 139.2490 298.9081 286.6270 10.9067 -1987.0833 5.0854 0.0000 0.0000 154.4050 -1091.9020 59.2678 ENERGY: 2850 149.2452 288.9785 286.1020 10.6275 -1992.5320 12.3752 0.0000 0.0000 153.3200 -1091.8837 58.8514 ENERGY: 2860 152.6143 293.9967 286.6401 14.0045 -1995.4100 4.0676 0.0000 0.0000 151.9197 -1092.1672 58.3139 ENERGY: 2870 144.1832 293.3756 286.3883 10.4729 -1990.8032 1.0828 0.0000 0.0000 162.8496 -1092.4508 62.5093 ENERGY: 2880 139.9579 292.2116 287.0535 11.2940 -1980.8695 -1.1065 0.0000 0.0000 159.1759 -1092.2832 61.0991 ENERGY: 2890 139.8140 294.6982 285.6106 13.7648 -1977.5785 -5.6616 0.0000 0.0000 157.2488 -1092.1038 60.3594 TIMING: 2900 CPU: 22.4857, 0.00619824/step Wall: 22.4857, 0.00619824/step, 0.00361564 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2900 151.7378 293.5379 288.4137 14.6763 -1988.8557 -7.0434 0.0000 0.0000 155.4213 -1092.1121 59.6579 ENERGY: 2910 141.8914 288.6445 287.5261 10.7351 -1985.6450 2.2536 0.0000 0.0000 162.3176 -1092.2768 62.3050 ENERGY: 2920 139.0005 295.7335 288.1332 10.2991 -1986.7544 1.6353 0.0000 0.0000 159.6564 -1092.2964 61.2836 ENERGY: 2930 139.8191 288.8096 290.5996 14.2764 -1990.8539 4.5520 0.0000 0.0000 160.5007 -1092.2965 61.6076 ENERGY: 2940 137.0112 303.8454 290.0293 13.9031 -2004.7653 8.2547 0.0000 0.0000 159.3380 -1092.3834 61.1614 ENERGY: 2950 133.2663 287.7610 292.7104 11.2958 -1987.3518 2.4770 0.0000 0.0000 167.3386 -1092.5029 64.2323 ENERGY: 2960 138.2282 296.4014 294.2724 9.9274 -1987.0805 -7.3757 0.0000 0.0000 163.1642 -1092.4627 62.6300 ENERGY: 2970 143.3406 293.9784 292.7854 11.3490 -1988.7771 -7.6993 0.0000 0.0000 162.5910 -1092.4320 62.4100 ENERGY: 2980 138.6492 292.9394 289.2332 11.1085 -1983.5764 -6.6777 0.0000 0.0000 165.9289 -1092.3949 63.6912 ENERGY: 2990 141.2726 296.8001 287.1062 10.9854 -1989.0505 -6.9757 0.0000 0.0000 167.4983 -1092.3637 64.2937 REASSIGNING VELOCITIES AT STEP 3000 TO 100 KELVIN. TIMING: 3000 CPU: 23.1079, 0.0062229/step Wall: 23.1079, 0.00622289/step, 0.00345716 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3000 138.9014 292.7991 288.7223 9.7371 -1991.2859 0.9634 0.0000 0.0000 253.3110 -1006.8517 97.2326 WRITING COORDINATES TO DCD FILE AT STEP 3000 ENERGY: 3010 150.3106 317.2241 300.0352 13.4548 -1996.0435 3.7826 0.0000 0.0000 205.1665 -1006.0697 78.7525 ENERGY: 3020 153.6412 310.9065 299.9944 12.9088 -1985.7820 1.4070 0.0000 0.0000 201.3886 -1005.5355 77.3023 ENERGY: 3030 155.1865 313.6305 303.2386 13.3658 -1982.6282 -7.1662 0.0000 0.0000 198.7155 -1005.6574 76.2763 ENERGY: 3040 149.5284 316.2923 298.3561 11.5959 -1985.5066 -2.8384 0.0000 0.0000 206.5350 -1006.0373 79.2778 ENERGY: 3050 155.9465 308.7108 293.1960 13.8853 -1978.8941 -1.3531 0.0000 0.0000 202.5614 -1005.9472 77.7525 ENERGY: 3060 152.1438 320.0619 295.8390 19.5274 -1990.2169 1.2208 0.0000 0.0000 195.8435 -1005.5805 75.1739 ENERGY: 3070 158.2476 310.5623 295.2402 14.8583 -1989.9271 0.9902 0.0000 0.0000 204.3538 -1005.6748 78.4405 ENERGY: 3080 151.0793 312.7548 298.6070 12.7137 -1983.8790 0.1008 0.0000 0.0000 202.7108 -1005.9126 77.8099 ENERGY: 3090 159.6640 305.4593 297.9052 13.4592 -1988.3867 3.8642 0.0000 0.0000 202.1673 -1005.8675 77.6012 TIMING: 3100 CPU: 23.7288, 0.00620896/step Wall: 23.7288, 0.00620897/step, 0.00327696 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3100 166.1692 307.7389 301.5009 16.9035 -1994.7387 -3.4464 0.0000 0.0000 200.2282 -1005.6444 76.8569 ENERGY: 3110 163.5606 311.5229 301.3516 13.9116 -1993.0824 -2.6805 0.0000 0.0000 199.8645 -1005.5517 76.7173 ENERGY: 3120 155.0031 320.3516 299.6562 12.3974 -1980.9298 -9.5888 0.0000 0.0000 197.5283 -1005.5820 75.8206 ENERGY: 3130 171.0237 327.3332 295.2272 12.8850 -1991.0918 -19.1567 0.0000 0.0000 198.1562 -1005.6232 76.0616 ENERGY: 3140 169.5989 319.3535 293.8724 15.2961 -1992.1624 -9.1090 0.0000 0.0000 197.5462 -1005.6043 75.8274 ENERGY: 3150 169.1901 315.4942 294.6725 12.7354 -1988.6389 -7.0781 0.0000 0.0000 198.0160 -1005.6087 76.0078 ENERGY: 3160 168.3624 328.2693 298.2007 14.2975 -2000.8865 -7.2105 0.0000 0.0000 193.4292 -1005.5378 74.2472 ENERGY: 3170 167.3094 316.7879 301.5980 13.4139 -1995.3771 -9.5336 0.0000 0.0000 200.3969 -1005.4046 76.9217 ENERGY: 3180 161.0282 317.6757 305.2910 11.3939 -1993.4431 -1.5522 0.0000 0.0000 194.3352 -1005.2714 74.5949 ENERGY: 3190 153.6722 309.6730 302.5460 11.2751 -1990.0396 0.8945 0.0000 0.0000 206.4242 -1005.5546 79.2352 TIMING: 3200 CPU: 24.3453, 0.00616503/step Wall: 24.3453, 0.00616503/step, 0.00308252 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3200 153.4523 316.3513 301.0719 16.2996 -1993.9506 -3.7720 0.0000 0.0000 204.7198 -1005.8277 78.5810 ENERGY: 3210 155.5758 305.6777 304.7501 14.2601 -1988.6410 0.6110 0.0000 0.0000 201.8504 -1005.9158 77.4796 ENERGY: 3220 150.9425 302.6743 307.3335 11.6837 -1986.1051 4.7706 0.0000 0.0000 202.9305 -1005.7700 77.8942 ENERGY: 3230 152.8255 309.3145 303.2574 11.4902 -1998.5312 15.0493 0.0000 0.0000 200.9866 -1005.6078 77.1480 ENERGY: 3240 157.1272 309.0678 298.3679 14.8057 -2002.9322 7.7565 0.0000 0.0000 210.0201 -1005.7871 80.6155 ENERGY: 3250 158.1085 306.1047 294.7822 15.2801 -1999.6046 5.5250 0.0000 0.0000 213.7440 -1006.0601 82.0449 ENERGY: 3260 154.6660 312.4668 299.4966 12.5157 -2007.6235 19.7643 0.0000 0.0000 202.7976 -1005.9164 77.8432 ENERGY: 3270 158.6433 319.9439 302.2820 12.0877 -2007.1743 -0.0596 0.0000 0.0000 208.5739 -1005.7031 80.0604 ENERGY: 3280 157.8059 309.2297 307.4471 14.7275 -1999.6917 -4.1858 0.0000 0.0000 208.9487 -1005.7185 80.2043 ENERGY: 3290 147.6589 306.5226 304.6286 14.1191 -1984.8097 -0.0847 0.0000 0.0000 205.9925 -1005.9727 79.0695 TIMING: 3300 CPU: 24.956, 0.0061067/step Wall: 24.956, 0.00610671/step, 0.00288372 hours remaining, 78647 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3300 149.6910 307.7067 304.6373 11.9562 -1988.8716 -6.0775 0.0000 0.0000 214.9128 -1006.0452 82.4935 ENERGY: 3310 159.7182 310.5621 309.9918 12.9929 -1999.4909 -3.3379 0.0000 0.0000 203.8739 -1005.6900 78.2563 ENERGY: 3320 154.0190 302.6206 309.3439 17.2109 -1996.7537 5.2668 0.0000 0.0000 202.7912 -1005.5014 77.8407 ENERGY: 3330 152.1598 311.5425 303.1192 11.7813 -1996.9403 7.2363 0.0000 0.0000 205.3442 -1005.7571 78.8207 ENERGY: 3340 162.4639 304.5231 298.8255 10.7557 -2000.9483 10.3777 0.0000 0.0000 207.9454 -1006.0569 79.8191 ENERGY: 3350 151.5879 318.8959 303.0794 14.9976 -2012.5804 11.3566 0.0000 0.0000 206.7355 -1005.9276 79.3547 ENERGY: 3360 165.6643 314.4771 298.9991 17.3203 -2014.4625 11.5981 0.0000 0.0000 200.7516 -1005.6521 77.0578 ENERGY: 3370 166.2000 311.5364 296.9787 12.2160 -2009.4997 9.1515 0.0000 0.0000 207.6535 -1005.7635 79.7071 ENERGY: 3380 160.8453 308.6407 296.7509 14.0809 -2004.0083 5.1278 0.0000 0.0000 212.7225 -1005.8401 81.6528 ENERGY: 3390 157.6639 311.4697 300.9074 17.0334 -2014.0041 12.2782 0.0000 0.0000 209.0424 -1005.6091 80.2402 TIMING: 3400 CPU: 25.56, 0.00603973/step Wall: 25.56, 0.00603972/step, 0.00268432 hours remaining, 78655 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3400 161.5679 317.0183 302.4980 16.5072 -2013.9846 9.8710 0.0000 0.0000 201.0700 -1005.4522 77.1800 ENERGY: 3410 155.5063 308.7520 303.9624 13.8602 -2004.2314 6.7622 0.0000 0.0000 209.7020 -1005.6865 80.4934 ENERGY: 3420 161.1897 304.3586 303.6996 14.7038 -2004.1529 5.7994 0.0000 0.0000 208.6459 -1005.7559 80.0880 ENERGY: 3430 168.6906 306.2569 299.1014 15.4208 -2006.3585 4.6503 0.0000 0.0000 206.6334 -1005.6051 79.3155 ENERGY: 3440 162.8677 308.9866 299.5786 14.7319 -2002.2915 4.1379 0.0000 0.0000 206.4445 -1005.5443 79.2430 ENERGY: 3450 162.9951 314.6608 303.8999 15.5405 -2010.5484 1.0677 0.0000 0.0000 206.7131 -1005.6713 79.3461 ENERGY: 3460 151.0535 313.4595 303.9848 16.7539 -2008.1145 0.4373 0.0000 0.0000 216.6959 -1005.7297 83.1780 ENERGY: 3470 162.6192 304.6190 309.5475 16.1615 -2007.3663 1.0309 0.0000 0.0000 207.9046 -1005.4836 79.8035 ENERGY: 3480 168.4866 314.8717 307.1488 12.9809 -2011.3641 -5.8139 0.0000 0.0000 208.2647 -1005.4253 79.9417 ENERGY: 3490 162.8605 319.3110 306.8575 13.8636 -2017.2796 -4.0795 0.0000 0.0000 212.8575 -1005.6090 81.7046 TIMING: 3500 CPU: 26.1715, 0.00611489/step Wall: 26.1715, 0.0061149/step, 0.00254788 hours remaining, 78655 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3500 153.6140 315.1012 311.2625 15.4760 -2014.9414 -1.5966 0.0000 0.0000 215.3411 -1005.7431 82.6580 ENERGY: 3510 159.3846 314.0538 309.3124 13.5312 -2015.1521 -0.2968 0.0000 0.0000 213.4747 -1005.6921 81.9416 ENERGY: 3520 163.9644 312.3763 310.0044 14.5636 -2017.2786 2.7203 0.0000 0.0000 208.0314 -1005.6182 79.8521 ENERGY: 3530 150.6225 317.2625 306.8096 13.6738 -2016.2111 6.7577 0.0000 0.0000 215.3359 -1005.7492 82.6560 ENERGY: 3540 153.9982 318.3774 308.6668 14.2022 -2014.8048 3.8565 0.0000 0.0000 209.9589 -1005.7447 80.5920 ENERGY: 3550 155.0070 308.7403 308.2871 11.8614 -2018.3479 11.1965 0.0000 0.0000 217.3416 -1005.9140 83.4258 ENERGY: 3560 157.7964 308.3759 308.6471 12.0114 -2013.2230 6.4346 0.0000 0.0000 213.9938 -1005.9637 82.1408 ENERGY: 3570 140.8737 313.0693 309.6039 14.4516 -2006.7262 6.2620 0.0000 0.0000 216.6164 -1005.8493 83.1475 ENERGY: 3580 152.1609 305.5268 306.8173 13.0696 -2012.0019 11.3038 0.0000 0.0000 217.4406 -1005.6830 83.4638 ENERGY: 3590 155.9524 305.1629 307.6744 13.7196 -2010.8344 15.1300 0.0000 0.0000 207.6160 -1005.5791 79.6927 TIMING: 3600 CPU: 26.7679, 0.00596444/step Wall: 26.7679, 0.00596443/step, 0.0023195 hours remaining, 78655 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3600 150.8009 313.9796 304.8432 13.1703 -2016.0748 14.5324 0.0000 0.0000 212.9591 -1005.7892 81.7436 ENERGY: 3610 145.0724 303.7360 303.4569 14.6797 -2013.0586 23.3283 0.0000 0.0000 216.9632 -1005.8220 83.2806 ENERGY: 3620 156.4573 305.8050 301.7850 17.3994 -2016.0663 15.3984 0.0000 0.0000 213.5122 -1005.7089 81.9559 ENERGY: 3630 151.9170 298.4254 298.9507 14.5153 -2007.5813 20.3200 0.0000 0.0000 217.6409 -1005.8120 83.5407 ENERGY: 3640 148.7536 299.9085 300.3676 11.0661 -2009.6496 24.7367 0.0000 0.0000 218.8022 -1006.0149 83.9865 ENERGY: 3650 148.0153 309.1934 301.4979 13.7303 -2015.4833 19.4434 0.0000 0.0000 217.6136 -1005.9894 83.5303 ENERGY: 3660 156.9294 300.0264 301.7695 15.3522 -2013.0809 17.8529 0.0000 0.0000 215.4589 -1005.6915 82.7032 ENERGY: 3670 148.5773 312.8148 303.0557 13.0269 -2011.2731 11.8514 0.0000 0.0000 216.3584 -1005.5886 83.0484 ENERGY: 3680 162.4185 308.0999 307.2208 9.5960 -2013.9504 3.8676 0.0000 0.0000 217.0600 -1005.6877 83.3177 ENERGY: 3690 158.7268 304.6135 307.0277 11.7540 -2007.8371 3.8725 0.0000 0.0000 216.1247 -1005.7179 82.9587 TIMING: 3700 CPU: 27.3621, 0.00594173/step Wall: 27.3621, 0.00594173/step, 0.00214562 hours remaining, 78655 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3700 163.4040 302.3945 306.7455 15.0422 -2007.2857 -1.6910 0.0000 0.0000 215.7098 -1005.6807 82.7995 ENERGY: 3710 168.2351 320.9241 297.0171 15.1709 -2012.4580 -4.2849 0.0000 0.0000 209.6295 -1005.7663 80.4656 ENERGY: 3720 170.6633 312.9314 293.8048 12.9933 -2009.8714 -3.8894 0.0000 0.0000 217.3986 -1005.9694 83.4477 ENERGY: 3730 161.1059 317.3949 296.8460 12.8676 -2005.3631 0.4651 0.0000 0.0000 210.9834 -1005.7001 80.9853 ENERGY: 3740 175.8908 317.1478 296.4316 13.8505 -2012.4850 -0.2871 0.0000 0.0000 204.0784 -1005.3728 78.3348 ENERGY: 3750 161.2291 318.3893 296.9417 14.6029 -2008.6162 5.1685 0.0000 0.0000 206.7367 -1005.5480 79.3552 ENERGY: 3760 151.3019 308.9063 299.1619 14.5063 -2003.8375 11.1974 0.0000 0.0000 212.8639 -1005.8997 81.7071 ENERGY: 3770 150.8346 311.6651 297.6992 12.8017 -2014.3969 18.0586 0.0000 0.0000 217.4878 -1005.8499 83.4820 ENERGY: 3780 160.4963 315.6229 297.5487 12.2425 -2019.5356 18.3476 0.0000 0.0000 209.8282 -1005.4494 80.5418 ENERGY: 3790 161.0562 298.3861 300.9383 15.3987 -2008.5920 19.0663 0.0000 0.0000 208.2476 -1005.4989 79.9351 TIMING: 3800 CPU: 27.9607, 0.00598616/step Wall: 27.9607, 0.00598616/step, 0.00199539 hours remaining, 78671 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3800 162.3263 301.7546 297.7381 13.8830 -2003.8028 8.0748 0.0000 0.0000 214.1864 -1005.8395 82.2147 ENERGY: 3810 148.9045 314.1503 295.8140 12.8709 -2002.9617 13.2722 0.0000 0.0000 212.2208 -1005.7290 81.4602 ENERGY: 3820 152.7154 318.1916 291.8956 10.4791 -1991.3187 2.0915 0.0000 0.0000 210.5103 -1005.4352 80.8037 ENERGY: 3830 159.3468 306.6144 290.2389 14.0154 -1988.2291 -1.3725 0.0000 0.0000 213.9254 -1005.4606 82.1145 ENERGY: 3840 158.0209 314.6611 296.5975 14.4013 -2000.1263 -5.4166 0.0000 0.0000 216.0807 -1005.7815 82.9418 ENERGY: 3850 160.2744 315.9971 292.0660 13.3009 -2008.3821 -5.3459 0.0000 0.0000 226.0908 -1005.9988 86.7842 ENERGY: 3860 155.2361 305.2010 291.5309 10.5960 -1995.6396 1.4185 0.0000 0.0000 225.6932 -1005.9639 86.6316 ENERGY: 3870 161.8521 307.2178 298.8279 13.4677 -2014.0065 10.1340 0.0000 0.0000 216.7252 -1005.7817 83.1892 ENERGY: 3880 151.9078 320.3522 302.2831 13.9039 -2017.4460 5.3765 0.0000 0.0000 217.9593 -1005.6631 83.6629 ENERGY: 3890 152.0444 314.5787 301.8322 11.8230 -2008.9698 8.6767 0.0000 0.0000 214.3587 -1005.6560 82.2809 TIMING: 3900 CPU: 28.5565, 0.00595831/step Wall: 28.5565, 0.00595831/step, 0.00182059 hours remaining, 78671 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3900 144.9087 305.4336 300.3255 13.4725 -2003.3142 19.9232 0.0000 0.0000 213.3895 -1005.8612 81.9088 ENERGY: 3910 150.3948 314.3755 298.2752 12.2292 -2014.8780 12.2201 0.0000 0.0000 221.3239 -1006.0592 84.9544 ENERGY: 3920 153.3068 327.1667 297.3764 14.1837 -2013.4092 3.5668 0.0000 0.0000 211.9758 -1005.8330 81.3662 ENERGY: 3930 148.8389 319.6494 294.7066 13.1977 -2000.4255 6.5112 0.0000 0.0000 211.9153 -1005.6065 81.3430 ENERGY: 3940 150.3526 323.5638 297.7594 13.4647 -2011.7789 7.6477 0.0000 0.0000 213.2466 -1005.7441 81.8540 ENERGY: 3950 153.6438 324.4238 295.4799 14.6632 -2010.1331 4.1344 0.0000 0.0000 211.9019 -1005.8860 81.3378 ENERGY: 3960 150.7285 327.6234 293.3831 14.7592 -2011.6895 1.2524 0.0000 0.0000 218.1630 -1005.7799 83.7411 ENERGY: 3970 159.2766 313.5268 300.6117 14.2690 -2008.0157 4.7092 0.0000 0.0000 210.1216 -1005.5007 80.6545 ENERGY: 3980 164.0308 315.7566 301.7261 11.5504 -2011.0469 -1.5104 0.0000 0.0000 213.8904 -1005.6030 82.1011 ENERGY: 3990 148.7178 315.8244 299.9273 14.4034 -2000.6089 2.0369 0.0000 0.0000 213.8270 -1005.8721 82.0768 REASSIGNING VELOCITIES AT STEP 4000 TO 125 KELVIN. TIMING: 4000 CPU: 29.1593, 0.00602762/step Wall: 29.1593, 0.00602762/step, 0.00167434 hours remaining, 78671 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4000 151.6799 311.7278 299.0023 14.5712 -2022.3588 12.0512 0.0000 0.0000 316.9665 -916.3598 121.6665 WRITING COORDINATES TO DCD FILE AT STEP 4000 ENERGY: 4010 172.0982 339.3788 306.7974 13.7496 -2005.5896 5.6434 0.0000 0.0000 252.6875 -915.2346 96.9932 ENERGY: 4020 179.1747 346.9876 302.4053 12.1553 -2014.5448 4.1731 0.0000 0.0000 254.9722 -914.6766 97.8702 ENERGY: 4030 165.1003 348.2680 301.8324 18.4978 -2008.7117 6.0865 0.0000 0.0000 253.9621 -914.9646 97.4825 ENERGY: 4040 176.0698 348.2082 296.2287 17.8061 -2018.5014 1.4986 0.0000 0.0000 263.2862 -915.4038 101.0615 ENERGY: 4050 169.5928 349.0437 296.1395 16.8749 -2004.7983 -5.5809 0.0000 0.0000 263.4555 -915.2729 101.1265 ENERGY: 4060 170.9427 337.3182 298.6230 12.5704 -1999.8894 -0.0845 0.0000 0.0000 265.6574 -914.8621 101.9717 ENERGY: 4070 179.4449 336.6854 300.9754 13.5382 -2008.8971 4.3731 0.0000 0.0000 259.1591 -914.7210 99.4773 ENERGY: 4080 177.7810 337.1866 297.6617 14.6979 -2011.9915 7.6753 0.0000 0.0000 261.9965 -914.9925 100.5665 ENERGY: 4090 173.9218 341.4893 298.1015 13.7870 -2010.0905 5.8057 0.0000 0.0000 261.8921 -915.0932 100.5264 TIMING: 4100 CPU: 29.7786, 0.00619298/step Wall: 29.7786, 0.00619298/step, 0.00154824 hours remaining, 78671 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4100 169.1216 351.7363 299.4806 15.2287 -2017.4267 15.5511 0.0000 0.0000 251.5695 -914.7390 96.5641 ENERGY: 4110 177.9856 347.0382 299.9603 13.6151 -2016.1927 10.3324 0.0000 0.0000 252.8871 -914.3741 97.0698 ENERGY: 4120 176.1345 334.8539 300.2805 14.5318 -2015.4964 21.0694 0.0000 0.0000 254.2864 -914.3398 97.6070 ENERGY: 4130 173.8912 339.2140 293.7651 13.4929 -2016.2866 25.2558 0.0000 0.0000 256.0481 -914.6194 98.2832 ENERGY: 4140 173.7829 335.6960 292.3851 14.1237 -2008.5711 15.6833 0.0000 0.0000 261.9392 -914.9608 100.5445 ENERGY: 4150 173.3327 323.1184 294.1113 15.3982 -2001.8393 18.6407 0.0000 0.0000 262.3988 -914.8391 100.7209 ENERGY: 4160 183.7756 327.8419 295.2899 15.9522 -1998.4520 10.9050 0.0000 0.0000 250.3964 -914.2909 96.1138 ENERGY: 4170 185.8559 337.3328 291.5903 13.1197 -2003.1989 6.1450 0.0000 0.0000 254.8977 -914.2573 97.8416 ENERGY: 4180 175.3667 335.9637 297.1299 17.3468 -2005.9356 6.2961 0.0000 0.0000 259.1750 -914.6575 99.4834 ENERGY: 4190 173.9298 333.8517 297.3593 13.7266 -2011.0206 12.4202 0.0000 0.0000 264.8715 -914.8615 101.6700 Info: Load balance cycle 3 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 477=5.79 dCurOverload=5.78965 max=0.43735 avg=0.07554 Info: Refinement at overLoad=1.02 Info: min = 1.4019e-05 processor 51 Info: max = 0.427326 processor 5 Info: total = 9.66912 average = 0.07554 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=5.79 Info: min = 1.4019e-05 processor 51 Info: max = 0.427326 processor 5 Info: total = 9.66912 average = 0.07554 Info: Testing curOverload 238=3.4 [min,max]=0, 477 Info: Refinement at overLoad=3.4 Info: min = 1.4019e-05 processor 51 Info: max = 0.350163 processor 119 Info: total = 9.66912 average = 0.07554 Info: Refine: No solution found for overLoad = 3.4 Info: Testing curOverload 357=4.59 [min,max]=238, 477 Info: Refinement at overLoad=4.59 Info: min = 1.4019e-05 processor 51 Info: max = 0.350163 processor 119 Info: total = 9.66912 average = 0.07554 Info: Refine: No solution found for overLoad = 4.59 Info: Testing curOverload 417=5.19 [min,max]=357, 477 Info: Refinement at overLoad=5.19 Info: min = 1.4019e-05 processor 51 Info: max = 0.350163 processor 119 Info: total = 9.66912 average = 0.07554 Info: Testing curOverload 387=4.89 [min,max]=357, 417 Info: Refinement at overLoad=4.89 Info: min = 1.4019e-05 processor 51 Info: max = 0.350163 processor 119 Info: total = 9.66912 average = 0.07554 Info: Testing curOverload 372=4.74 [min,max]=357, 387 Info: Refinement at overLoad=4.74 Info: min = 1.4019e-05 processor 51 Info: max = 0.350163 processor 119 Info: total = 9.66912 average = 0.07554 Info: Testing curOverload 364=4.66 [min,max]=357, 372 Info: Refinement at overLoad=4.66 Info: min = 1.4019e-05 processor 51 Info: max = 0.350163 processor 119 Info: total = 9.66912 average = 0.07554 Info: Testing curOverload 360=4.62 [min,max]=357, 364 Info: Refinement at overLoad=4.62 Info: min = 1.4019e-05 processor 51 Info: max = 0.350163 processor 119 Info: total = 9.66912 average = 0.07554 Info: Refine: No solution found for overLoad = 4.62 Info: Testing curOverload 362=4.64 [min,max]=360, 364 Info: Refinement at overLoad=4.64 Info: min = 1.4019e-05 processor 51 Info: max = 0.350163 processor 119 Info: total = 9.66912 average = 0.07554 Info: Testing curOverload 361=4.63 [min,max]=360, 362 Info: Refinement at overLoad=4.63 Info: min = 1.4019e-05 processor 51 Info: max = 0.350163 processor 119 Info: total = 9.66912 average = 0.07554 Info: Refine: No solution found for overLoad = 4.63 Info: Warning: Processor 0 has NO moveable computes. Info: Warning: Processor 2 has NO moveable computes. Info: Warning: Processor 5 has NO moveable computes. Info: Warning: Processor 7 has NO moveable computes. Info: Warning: Processor 8 has NO moveable computes. Info: Warning: Processor 9 has NO moveable computes. Info: Warning: Processor 10 has NO moveable computes. Info: Warning: Processor 11 has NO moveable computes. Info: Warning: Processor 12 has NO moveable computes. Info: Warning: Processor 14 has NO moveable computes. Info: Warning: Processor 16 has NO moveable computes. Info: Warning: Processor 18 has NO moveable computes. Info: Warning: Processor 20 has NO moveable computes. Info: Warning: Processor 21 has NO moveable computes. Info: Warning: Processor 22 has NO moveable computes. Info: Warning: Processor 23 has NO moveable computes. Info: Warning: Processor 24 has NO moveable computes. Info: Warning: Processor 25 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 32 has NO moveable computes. Info: Warning: Processor 33 has NO moveable computes. Info: Warning: Processor 34 has NO moveable computes. Info: Warning: Processor 35 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 41 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 53 has NO moveable computes. Info: Warning: Processor 54 has NO moveable computes. Info: Warning: Processor 57 has NO moveable computes. Info: Warning: Processor 58 has NO moveable computes. Info: Warning: Processor 59 has NO moveable computes. Info: Warning: Processor 60 has NO moveable computes. Info: Warning: Processor 61 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 67 has NO moveable computes. Info: Warning: Processor 68 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 73 has NO moveable computes. Info: Warning: Processor 76 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 80 has NO moveable computes. Info: Warning: Processor 82 has NO moveable computes. Info: Warning: Processor 83 has NO moveable computes. Info: Warning: Processor 86 has NO moveable computes. Info: Warning: Processor 88 has NO moveable computes. Info: Warning: Processor 92 has NO moveable computes. Info: Warning: Processor 93 has NO moveable computes. Info: Warning: Processor 96 has NO moveable computes. Info: Warning: Processor 98 has NO moveable computes. Info: Warning: Processor 99 has NO moveable computes. Info: Warning: Processor 102 has NO moveable computes. Info: Warning: Processor 104 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 109 has NO moveable computes. Info: Warning: Processor 110 has NO moveable computes. Info: Warning: Processor 112 has NO moveable computes. Info: Warning: Processor 114 has NO moveable computes. Info: Warning: Processor 117 has NO moveable computes. TIMING: 4200 CPU: 30.3976, 0.00618977/step Wall: 30.3976, 0.00618977/step, 0.0013755 hours remaining, 78679 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4200 183.3192 342.4636 307.0711 15.3305 -2018.3981 6.5708 0.0000 0.0000 249.1717 -914.4713 95.6437 ENERGY: 4210 174.2759 345.5614 306.2495 14.4321 -2022.1929 13.2697 0.0000 0.0000 254.0599 -914.3444 97.5200 ENERGY: 4220 176.6497 340.6841 301.5157 15.7184 -2018.1072 9.8605 0.0000 0.0000 259.0825 -914.5962 99.4480 ENERGY: 4230 170.2875 334.5391 300.9784 14.6406 -2012.8725 14.0577 0.0000 0.0000 263.4724 -914.8967 101.1330 ENERGY: 4240 163.8315 335.4749 299.5275 15.6588 -2001.0511 15.9884 0.0000 0.0000 255.8070 -914.7629 98.1906 ENERGY: 4250 169.1241 344.2445 305.2242 16.3826 -2007.1465 13.1140 0.0000 0.0000 244.5715 -914.4857 93.8779 ENERGY: 4260 175.0959 338.2738 306.2792 15.0920 -2012.3880 6.5827 0.0000 0.0000 256.4384 -914.6260 98.4330 ENERGY: 4270 174.8702 344.6084 304.6489 17.0181 -2018.9201 6.4551 0.0000 0.0000 256.5155 -914.8039 98.4626 ENERGY: 4280 189.8659 328.8756 302.3638 14.6965 -2011.1520 3.0989 0.0000 0.0000 257.3947 -914.8567 98.8001 ENERGY: 4290 187.1179 347.9612 306.3247 14.6213 -2028.6013 -2.3567 0.0000 0.0000 260.1186 -914.8143 99.8456 TIMING: 4300 CPU: 30.9776, 0.00580052/step Wall: 30.9776, 0.00580053/step, 0.00112788 hours remaining, 78679 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4300 189.0537 335.6463 310.5025 15.8794 -2025.1600 0.9954 0.0000 0.0000 258.2541 -914.8286 99.1299 ENERGY: 4310 177.8954 339.3077 305.9362 16.7675 -2024.0486 6.7344 0.0000 0.0000 262.5149 -914.8925 100.7654 ENERGY: 4320 185.6598 330.0145 303.5529 14.5136 -2025.9971 9.6091 0.0000 0.0000 267.7707 -914.8764 102.7829 ENERGY: 4330 177.1247 342.7008 306.8425 13.3444 -2029.8785 12.2710 0.0000 0.0000 262.7552 -914.8400 100.8577 ENERGY: 4340 168.8701 338.1541 303.0437 14.4838 -2024.3365 14.1120 0.0000 0.0000 270.7093 -914.9635 103.9109 ENERGY: 4350 170.5860 339.0314 300.5373 15.9307 -2020.0850 15.7604 0.0000 0.0000 263.3240 -914.9151 101.0760 ENERGY: 4360 178.2658 331.1651 297.9387 13.4204 -2018.1856 27.9005 0.0000 0.0000 254.6770 -914.8181 97.7569 ENERGY: 4370 169.9341 327.8795 296.3625 15.6243 -2016.6775 28.1147 0.0000 0.0000 263.8452 -914.9172 101.2761 ENERGY: 4380 166.1253 330.2378 302.7102 17.0343 -2007.2324 21.9319 0.0000 0.0000 254.3769 -914.8160 97.6417 ENERGY: 4390 166.1774 330.0564 304.7658 18.2749 -2005.3479 16.2522 0.0000 0.0000 255.0815 -914.7397 97.9122 TIMING: 4400 CPU: 31.5521, 0.00574439/step Wall: 31.5521, 0.00574439/step, 0.000957398 hours remaining, 78687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4400 174.1124 336.2347 301.6705 15.3744 -2010.9394 6.3993 0.0000 0.0000 262.4674 -914.6807 100.7472 ENERGY: 4410 176.4365 328.8121 300.0604 16.7236 -2001.4097 6.7598 0.0000 0.0000 257.9590 -914.6583 99.0167 ENERGY: 4420 168.1502 335.0163 300.0935 13.0738 -2005.4018 10.4024 0.0000 0.0000 263.8726 -914.7931 101.2866 ENERGY: 4430 174.8297 340.4461 304.6405 14.9689 -2013.4172 1.2013 0.0000 0.0000 262.5820 -914.7486 100.7912 ENERGY: 4440 174.6827 344.6572 306.1502 14.0756 -2009.9407 -2.8203 0.0000 0.0000 258.3514 -914.8439 99.1673 ENERGY: 4450 167.4506 334.4267 305.7750 13.5393 -2007.8371 9.9375 0.0000 0.0000 261.7184 -914.9896 100.4597 ENERGY: 4460 175.5011 343.6967 306.2351 15.5995 -2014.5230 -1.8081 0.0000 0.0000 260.4080 -914.8908 99.9567 ENERGY: 4470 174.2891 331.1978 303.9442 15.3878 -2010.4440 7.8342 0.0000 0.0000 263.0940 -914.6969 100.9877 ENERGY: 4480 171.3461 333.5512 304.5534 13.9838 -2014.2800 14.7115 0.0000 0.0000 261.3857 -914.7484 100.3320 ENERGY: 4490 177.9859 334.5347 306.5624 13.4729 -2025.4067 16.2753 0.0000 0.0000 261.5779 -914.9976 100.4058 TIMING: 4500 CPU: 32.1283, 0.00576232/step Wall: 32.1283, 0.00576231/step, 0.000800321 hours remaining, 78687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4500 170.3741 345.2985 302.1202 16.9150 -2028.6860 13.5360 0.0000 0.0000 265.5261 -914.9160 101.9213 ENERGY: 4510 173.2974 349.2957 299.0449 14.7543 -2024.8605 11.6484 0.0000 0.0000 262.1777 -914.6421 100.6360 ENERGY: 4520 192.1295 330.5474 299.0091 15.9607 -2020.4256 5.2390 0.0000 0.0000 262.7537 -914.7862 100.8571 ENERGY: 4530 181.5828 333.5675 297.7169 16.2183 -2022.7535 11.0338 0.0000 0.0000 267.5949 -915.0393 102.7154 ENERGY: 4540 164.7209 347.5512 299.0783 16.9837 -2012.9307 4.8413 0.0000 0.0000 264.8967 -914.8585 101.6797 ENERGY: 4550 182.5522 348.2796 289.9516 15.2568 -2016.7349 5.2768 0.0000 0.0000 260.9267 -914.4913 100.1558 ENERGY: 4560 179.2112 331.8988 288.6629 17.4886 -2006.0105 10.5327 0.0000 0.0000 263.6073 -914.6090 101.1848 ENERGY: 4570 173.5348 338.8795 291.9475 17.3003 -2001.9069 3.3608 0.0000 0.0000 261.9699 -914.9142 100.5562 ENERGY: 4580 174.9854 347.9689 290.9179 13.2045 -2015.0102 11.4306 0.0000 0.0000 261.7161 -914.7866 100.4588 ENERGY: 4590 167.4273 353.7826 292.9610 17.3100 -2019.9529 15.5084 0.0000 0.0000 258.5145 -914.4491 99.2299 TIMING: 4600 CPU: 32.701, 0.00572693/step Wall: 32.701, 0.00572694/step, 0.000636327 hours remaining, 78695 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4600 171.1628 339.0186 291.8705 19.0642 -2028.6446 23.7926 0.0000 0.0000 269.1191 -914.6169 103.3005 ENERGY: 4610 178.7716 335.8697 295.5338 18.8777 -2033.7911 19.7934 0.0000 0.0000 269.9385 -915.0063 103.6150 ENERGY: 4620 172.1268 350.4766 297.5055 16.2906 -2033.4668 18.3921 0.0000 0.0000 263.6535 -915.0217 101.2025 ENERGY: 4630 188.4007 344.6912 294.8061 14.5839 -2037.7159 15.9940 0.0000 0.0000 264.4504 -914.7897 101.5084 ENERGY: 4640 184.7943 349.3989 296.9862 17.1379 -2030.6414 14.0085 0.0000 0.0000 253.5209 -914.7947 97.3131 ENERGY: 4650 169.7295 348.1250 302.4132 17.3332 -2032.1525 11.3847 0.0000 0.0000 267.9627 -915.2042 102.8566 ENERGY: 4660 178.9315 339.7619 299.6051 14.0786 -2017.9351 -1.0304 0.0000 0.0000 271.3658 -915.2226 104.1628 ENERGY: 4670 171.9714 340.3427 297.5976 13.3604 -2002.9746 -2.3117 0.0000 0.0000 267.1413 -914.8729 102.5413 ENERGY: 4680 177.8854 341.4674 297.0087 15.7583 -2015.0711 3.4008 0.0000 0.0000 264.8007 -914.7498 101.6428 ENERGY: 4690 170.6001 347.0243 303.2557 18.1688 -2018.2139 2.6558 0.0000 0.0000 261.6454 -914.8639 100.4317 TIMING: 4700 CPU: 33.2767, 0.00575744/step Wall: 33.2767, 0.00575743/step, 0.000479786 hours remaining, 78719 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4700 163.2506 346.4300 301.9947 16.4675 -2015.1332 9.1130 0.0000 0.0000 263.0401 -914.8374 100.9671 ENERGY: 4710 170.2095 328.2789 302.7671 12.8455 -2008.4687 14.3590 0.0000 0.0000 265.3489 -914.6599 101.8533 ENERGY: 4720 167.1429 344.0190 299.3512 13.8387 -2010.5601 4.5394 0.0000 0.0000 267.1405 -914.5283 102.5410 ENERGY: 4730 164.1958 336.8571 306.4289 17.5948 -2012.9748 11.8195 0.0000 0.0000 261.5459 -914.5328 100.3935 ENERGY: 4740 169.3483 336.7948 309.6799 15.6085 -2017.7684 15.5779 0.0000 0.0000 256.1284 -914.6306 98.3140 ENERGY: 4750 171.5711 340.4521 303.3676 14.4814 -2020.8017 18.6147 0.0000 0.0000 257.6823 -914.6325 98.9105 ENERGY: 4760 176.7680 329.7321 300.9641 15.9150 -2013.7123 15.1249 0.0000 0.0000 260.5754 -914.6328 100.0210 ENERGY: 4770 173.3970 335.1427 299.3024 15.5728 -2013.7557 16.5646 0.0000 0.0000 259.0728 -914.7034 99.4442 ENERGY: 4780 174.5002 337.2662 304.3831 15.8834 -2028.9954 22.0528 0.0000 0.0000 260.0985 -914.8112 99.8379 ENERGY: 4790 171.4084 342.2817 301.6018 18.0001 -2026.6126 17.5483 0.0000 0.0000 260.8676 -914.9047 100.1331 TIMING: 4800 CPU: 33.8525, 0.0057574/step Wall: 33.8525, 0.00575741/step, 0.000319856 hours remaining, 78727 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4800 167.1707 339.5758 294.2180 15.4329 -2019.3530 16.8004 0.0000 0.0000 271.1688 -914.9865 104.0872 ENERGY: 4810 162.3545 342.0862 295.9398 14.5288 -2017.1399 19.2589 0.0000 0.0000 268.0840 -914.8876 102.9031 ENERGY: 4820 171.8109 349.6376 296.0084 13.9263 -2027.4202 21.3176 0.0000 0.0000 260.0903 -914.6290 99.8348 ENERGY: 4830 181.0165 353.8400 294.8025 18.7799 -2034.6784 15.0450 0.0000 0.0000 256.5779 -914.6167 98.4865 ENERGY: 4840 181.4128 348.8023 295.5671 17.6679 -2033.9816 7.0081 0.0000 0.0000 268.7293 -914.7942 103.1508 ENERGY: 4850 184.7260 343.8480 294.2900 14.8697 -2020.5168 -3.8720 0.0000 0.0000 271.8734 -914.7816 104.3577 ENERGY: 4860 184.9126 330.0969 296.5238 14.9513 -2008.7453 2.4858 0.0000 0.0000 265.0541 -914.7208 101.7401 ENERGY: 4870 184.1027 353.9738 296.3368 13.6738 -2018.0777 -9.7997 0.0000 0.0000 265.0099 -914.7803 101.7232 ENERGY: 4880 177.5046 349.7906 297.6685 15.3439 -2019.2974 0.7119 0.0000 0.0000 263.4498 -914.8281 101.1243 ENERGY: 4890 181.0458 347.5801 295.6668 14.0144 -2019.5163 3.6033 0.0000 0.0000 262.8935 -914.7125 100.9108 TIMING: 4900 CPU: 34.4396, 0.00587137/step Wall: 34.4396, 0.00587136/step, 0.000163093 hours remaining, 78735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4900 178.5297 336.9355 298.6604 18.9201 -2014.7002 10.4684 0.0000 0.0000 256.5284 -914.6576 98.4675 ENERGY: 4910 180.6519 340.8366 303.0354 16.6885 -2026.0870 14.6340 0.0000 0.0000 255.4687 -914.7719 98.0608 ENERGY: 4920 173.6729 340.8963 299.5328 12.3755 -2020.4829 19.8381 0.0000 0.0000 259.1831 -914.9841 99.4866 ENERGY: 4930 174.6521 331.0712 290.7876 17.3694 -2020.4149 20.4301 0.0000 0.0000 271.0342 -915.0703 104.0356 ENERGY: 4940 169.9673 335.4947 292.3985 18.7253 -2026.3026 20.4306 0.0000 0.0000 274.2833 -915.0030 105.2827 ENERGY: 4950 169.4342 347.6412 296.7239 14.0182 -2021.5851 20.7418 0.0000 0.0000 258.0218 -915.0039 99.0408 ENERGY: 4960 164.0902 351.6862 296.1757 10.7333 -2022.4539 22.1130 0.0000 0.0000 262.5053 -915.1502 100.7618 ENERGY: 4970 171.9359 351.5905 296.7445 14.7754 -2014.1834 7.8427 0.0000 0.0000 256.4035 -914.8909 98.4196 ENERGY: 4980 174.1517 343.3762 298.2297 18.8965 -2021.9960 12.1647 0.0000 0.0000 260.5024 -914.6749 99.9930 ENERGY: 4990 178.5424 347.4184 301.9207 14.6746 -2028.6571 8.3151 0.0000 0.0000 262.8893 -914.8965 100.9092 REASSIGNING VELOCITIES AT STEP 5000 TO 150 KELVIN. TIMING: 5000 CPU: 35.0274, 0.00587801/step Wall: 35.0274, 0.00587801/step, 0 hours remaining, 78735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 5000 174.3987 338.3128 302.0908 11.3554 -2024.8748 13.9308 0.0000 0.0000 392.5231 -792.2631 150.6687 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: 35.083664 CPUTime: 35.083691 Memory: 78735 kB