Started VMI on node cn153(5) IInfo: Removing unused proxy 3 on Pe(10). VMI: Loading protocol GM from /etc/vmi/Devices/GM/libVMIGM-1.4.1pre10.multiport.so. VMI/GM: Max # of Myrinet Nodes: 512, Max Ports: 8. PPP -> 3 VMI: Following protocol drivers were loaded: [1] Shmem VMI Protocol Driver v0.1 (C) 1999 NCSA, University of Illinois [2] GM-1.4 (Multi Port) VMI Protocol Driver v0.3 (C) 2001 NCSA, University of Illinois Started VMI on node 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 256 cn151 jphillip Info: Running on 256 processors. Info: 107983 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 992893544 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 108223 kB of memory in use. Info: Entering startup phase 1 with 108223 kB of memory in use. Info: Entering startup phase 2 with 109039 kB of memory in use. Info: Entering startup phase 3 with 109039 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 109039 kB of memory in use. Info: Entering startup phase 5 with 109039 kB of memory in use. Info: Entering startup phase 6 with 109039 kB of memory in use. Info: Entering startup phase 7 with 109039 kB of memory in use. Warning: NONZERO IMPRECISION IN COULOMB TABLE: 3.30872e-24 0 Info: Entering startup phase 8 with 109263 kB of memory in use. Info: Finished startup with 109567 kB of memory in use. REASSIGNING VELOCITIES AT STEP 0 TO 25 KELVIN. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 0 91.1652 233.7991 266.4951 8.3079 -1882.7798 -11.9348 0.0000 0.0000 65.7836 -1229.1637 25.2508 ENERGY: 10 101.7260 251.4108 269.3483 10.0193 -1886.1316 -15.8867 0.0000 0.0000 40.8082 -1228.7057 15.6641 ENERGY: 20 106.6672 252.5469 268.0112 7.9043 -1886.4035 -14.3935 0.0000 0.0000 37.3651 -1228.3023 14.3425 ENERGY: 30 106.0815 250.2515 266.6989 8.5002 -1885.3734 -12.3484 0.0000 0.0000 37.7765 -1228.4133 14.5004 ENERGY: 40 105.2116 248.8464 267.1352 9.4810 -1882.2625 -18.4408 0.0000 0.0000 41.3266 -1228.7024 15.8631 ENERGY: 50 100.9326 250.9614 265.6688 8.5786 -1880.6481 -16.6436 0.0000 0.0000 42.5147 -1228.6356 16.3191 ENERGY: 60 106.7780 245.5352 264.6799 8.8725 -1878.5720 -14.8113 0.0000 0.0000 39.1585 -1228.3592 15.0309 ENERGY: 70 105.2134 245.0623 263.2620 9.3653 -1879.4094 -14.2878 0.0000 0.0000 42.3869 -1228.4073 16.2701 ENERGY: 80 102.4828 244.7596 262.8686 9.9511 -1878.6195 -14.3956 0.0000 0.0000 44.3233 -1228.6298 17.0133 ENERGY: 90 99.4210 247.4238 262.7153 8.6649 -1880.3326 -11.3795 0.0000 0.0000 44.8662 -1228.6210 17.2217 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 19285=193.87 dCurOverload=193.865 max=6.18698 avg=0.0319139 Info: Refinement at overLoad=1.02 Info: min = 6.30021e-05 processor 174 Info: max = 6.18698 processor 255 Info: total = 8.16996 average = 0.0319139 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=193.87 Info: min = 6.30021e-05 processor 174 Info: max = 6.18698 processor 255 Info: total = 8.16996 average = 0.0319139 Info: Testing curOverload 9642=97.44 [min,max]=0, 19285 Info: Refinement at overLoad=97.44 Info: min = 6.30021e-05 processor 174 Info: max = 2.78515 processor 255 Info: total = 8.16996 average = 0.0319139 Info: Testing curOverload 4821=49.23 [min,max]=0, 9642 Info: Refinement at overLoad=49.23 Info: min = 6.30021e-05 processor 174 Info: max = 1.55601 processor 255 Info: total = 8.16996 average = 0.0319139 Info: Testing curOverload 2410=25.12 [min,max]=0, 4821 Info: Refinement at overLoad=25.12 Info: min = 6.30021e-05 processor 174 Info: max = 0.667952 processor 255 Info: total = 8.16996 average = 0.0319139 Info: Testing curOverload 1205=13.07 [min,max]=0, 2410 Info: Refinement at overLoad=13.07 Info: min = 6.30021e-05 processor 174 Info: max = 0.409734 processor 0 Info: total = 8.16996 average = 0.0319139 Info: Testing curOverload 602=7.04 [min,max]=0, 1205 Info: Refinement at overLoad=7.04 Info: min = 6.30021e-05 processor 174 Info: max = 0.368451 processor 254 Info: total = 8.16996 average = 0.0319139 Info: Refine: No solution found for overLoad = 7.04 Info: Testing curOverload 903=10.05 [min,max]=602, 1205 Info: Refinement at overLoad=10.05 Info: min = 6.30021e-05 processor 174 Info: max = 0.368451 processor 254 Info: total = 8.16996 average = 0.0319139 Info: Refine: No solution found for overLoad = 10.05 Info: Testing curOverload 1054=11.56 [min,max]=903, 1205 Info: Refinement at overLoad=11.56 Info: min = 6.30021e-05 processor 174 Info: max = 0.368451 processor 254 Info: total = 8.16996 average = 0.0319139 Info: Testing curOverload 978=10.8 [min,max]=903, 1054 Info: Refinement at overLoad=10.8 Info: min = 6.30021e-05 processor 174 Info: max = 0.368451 processor 254 Info: total = 8.16996 average = 0.0319139 Info: Refine: No solution found for overLoad = 10.8 Info: Testing curOverload 1016=11.18 [min,max]=978, 1054 Info: Refinement at overLoad=11.18 Info: min = 6.30021e-05 processor 174 Info: max = 0.368451 processor 254 Info: total = 8.16996 average = 0.0319139 Info: Refine: No solution found for overLoad = 11.18 Info: Testing curOverload 1035=11.37 [min,max]=1016, 1054 Info: Refinement at overLoad=11.37 Info: min = 6.30021e-05 processor 174 Info: max = 0.368451 processor 254 Info: total = 8.16996 average = 0.0319139 Info: Refine: No solution found for overLoad = 11.37 Info: Testing curOverload 1044=11.46 [min,max]=1035, 1054 Info: Refinement at overLoad=11.46 Info: min = 6.30021e-05 processor 174 Info: max = 0.368451 processor 254 Info: total = 8.16996 average = 0.0319139 Info: Refine: No solution found for overLoad = 11.46 Info: Testing curOverload 1049=11.51 [min,max]=1044, 1054 Info: Refinement at overLoad=11.51 Info: min = 6.30021e-05 processor 174 Info: max = 0.368451 processor 254 Info: total = 8.16996 average = 0.0319139 Info: Refine: No solution found for overLoad = 11.51 Info: Testing curOverload 1051=11.53 [min,max]=1049, 1054 Info: Refinement at overLoad=11.53 Info: min = 6.30021e-05 processor 174 Info: max = 0.368451 processor 254 Info: total = 8.16996 average = 0.0319139 Info: Refine: No solution found for overLoad = 11.53 Info: Testing curOverload 1052=11.54 [min,max]=1051, 1054 Info: Refinement at overLoad=11.54 Info: min = 6.30021e-05 processor 174 Info: max = 0.368451 processor 254 Info: total = 8.16996 average = 0.0319139 Info: Refine: No solution found for overLoad = 11.54 Info: Testing curOverload 1053=11.55 [min,max]=1052, 1054 Info: Refinement at overLoad=11.55 Info: min = 6.30021e-05 processor 174 Info: max = 0.368451 processor 254 Info: total = 8.16996 average = 0.0319139 Alg7 finish time: 0.084367. Info: Warning: Processor 12 has NO moveable computes. Info: Warning: Processor 15 has NO moveable computes. Info: Warning: Processor 16 has NO moveable computes. Info: Warning: Processor 17 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 25 has NO moveable computes. Info: Warning: Processor 26 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 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 47 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 55 has NO moveable computes. Info: Warning: Processor 56 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 62 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 74 has NO moveable computes. Info: Warning: Processor 75 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 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 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 98 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 109 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 115 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 120 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: Warning: Processor 126 has NO moveable computes. Info: Warning: Processor 127 has NO moveable computes. Info: Warning: Processor 128 has NO moveable computes. Info: Warning: Processor 129 has NO moveable computes. Info: Warning: Processor 130 has NO moveable computes. Info: Warning: Processor 131 has NO moveable computes. Info: Warning: Processor 132 has NO moveable computes. Info: Warning: Processor 133 has NO moveable computes. Info: Warning: Processor 134 has NO moveable computes. Info: Warning: Processor 135 has NO moveable computes. Info: Warning: Processor 136 has NO moveable computes. Info: Warning: Processor 137 has NO moveable computes. Info: Warning: Processor 138 has NO moveable computes. Info: Warning: Processor 139 has NO moveable computes. Info: Warning: Processor 140 has NO moveable computes. Info: Warning: Processor 141 has NO moveable computes. Info: Warning: Processor 142 has NO moveable computes. Info: Warning: Processor 143 has NO moveable computes. Info: Warning: Processor 144 has NO moveable computes. Info: Warning: Processor 145 has NO moveable computes. Info: Warning: Processor 146 has NO moveable computes. Info: Warning: Processor 147 has NO moveable computes. Info: Warning: Processor 148 has NO moveable computes. Info: Warning: Processor 149 has NO moveable computes. Info: Warning: Processor 150 has NO moveable computes. Info: Warning: Processor 151 has NO moveable computes. Info: Warning: Processor 152 has NO moveable computes. Info: Warning: Processor 153 has NO moveable computes. Info: Warning: Processor 154 has NO moveable computes. Info: Warning: Processor 155 has NO moveable computes. Info: Warning: Processor 156 has NO moveable computes. Info: Warning: Processor 157 has NO moveable computes. Info: Warning: Processor 158 has NO moveable computes. Info: Warning: Processor 159 has NO moveable computes. Info: Warning: Processor 160 has NO moveable computes. Info: Warning: Processor 161 has NO moveable computes. Info: Warning: Processor 162 has NO moveable computes. Info: Warning: Processor 163 has NO moveable computes. Info: Warning: Processor 164 has NO moveable computes. Info: Warning: Processor 165 has NO moveable computes. Info: Warning: Processor 166 has NO moveable computes. Info: Warning: Processor 167 has NO moveable computes. Info: Warning: Processor 168 has NO moveable computes. Info: Warning: Processor 169 has NO moveable computes. Info: Warning: Processor 170 has NO moveable computes. Info: Warning: Processor 171 has NO moveable computes. Info: Warning: Processor 173 has NO moveable computes. Info: Warning: Processor 174 has NO moveable computes. Info: Warning: Processor 175 has NO moveable computes. Info: Warning: Processor 176 has NO moveable computes. Info: Warning: Processor 177 has NO moveable computes. Info: Warning: Processor 178 has NO moveable computes. Info: Warning: Processor 179 has NO moveable computes. Info: Warning: Processor 182 has NO moveable computes. Info: Warning: Processor 183 has NO moveable computes. Info: Warning: Processor 184 has NO moveable computes. Info: Warning: Processor 185 has NO moveable computes. Info: Warning: Processor 186 has NO moveable computes. Info: Warning: Processor 187 has NO moveable computes. Info: Warning: Processor 188 has NO moveable computes. Info: Warning: Processor 189 has NO moveable computes. Info: Warning: Processor 190 has NO moveable computes. Info: Warning: Processor 191 has NO moveable computes. Info: Warning: Processor 193 has NO moveable computes. Info: Warning: Processor 194 has NO moveable computes. Info: Warning: Processor 196 has NO moveable computes. Info: Warning: Processor 197 has NO moveable computes. Info: Warning: Processor 199 has NO moveable computes. Info: Warning: Processor 200 has NO moveable computes. Info: Warning: Processor 201 has NO moveable computes. Info: Warning: Processor 202 has NO moveable computes. Info: Warning: Processor 203 has NO moveable computes. Info: Warning: Processor 204 has NO moveable computes. Info: Warning: Processor 205 has NO moveable computes. Info: Warning: Processor 206 has NO moveable computes. Info: Warning: Processor 207 has NO moveable computes. Info: Warning: Processor 208 has NO moveable computes. Info: Warning: Processor 209 has NO moveable computes. Info: Warning: Processor 210 has NO moveable computes. Info: Warning: Processor 211 has NO moveable computes. Info: Warning: Processor 212 has NO moveable computes. Info: Warning: Processor 213 has NO moveable computes. Info: Warning: Processor 214 has NO moveable computes. Info: Warning: Processor 216 has NO moveable computes. Info: Warning: Processor 217 has NO moveable computes. Info: Warning: Processor 218 has NO moveable computes. Info: Warning: Processor 219 has NO moveable computes. Info: Warning: Processor 222 has NO moveable computes. Info: Warning: Processor 223 has NO moveable computes. Info: Warning: Processor 224 has NO moveable computes. Info: Warning: Processor 225 has NO moveable computes. Info: Warning: Processor 226 has NO moveable computes. Info: Warning: Processor 227 has NO moveable computes. Info: Warning: Processor 228 has NO moveable computes. Info: Warning: Processor 229 has NO moveable computes. Info: Warning: Processor 230 has NO moveable computes. Info: Warning: Processor 231 has NO moveable computes. Info: Warning: Processor 232 has NO moveable computes. Info: Warning: Processor 233 has NO moveable computes. Info: Warning: Processor 234 has NO moveable computes. Info: Warning: Processor 235 has NO moveable computes. Info: Warning: Processor 236 has NO moveable computes. Info: Warning: Processor 237 has NO moveable computes. Info: Warning: Processor 238 has NO moveable computes. Info: Warning: Processor 239 has NO moveable computes. Info: Warning: Processor 240 has NO moveable computes. Info: Warning: Processor 242 has NO moveable computes. Info: Warning: Processor 243 has NO moveable computes. Info: Warning: Processor 244 has NO moveable computes. Info: Warning: Processor 245 has NO moveable computes. Info: Warning: Processor 246 has NO moveable computes. Info: Warning: Processor 247 has NO moveable computes. Info: Warning: Processor 248 has NO moveable computes. Info: Warning: Processor 249 has NO moveable computes. Info: Warning: Processor 250 has NO moveable computes. Info: Warning: Processor 251 has NO moveable computes. Info: Warning: Processor 252 has NO moveable computes. Info: Initial time: 256 CPUs 0.0193756 s/step 0.224255 days/ns 109567 kB memory TIMING: 100 CPU: 8.26428, 0.020591/step Wall: 8.26428, 0.020591/step, 0.0280266 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 100 103.3490 242.2453 263.8447 8.5474 -1877.8014 -10.3414 0.0000 0.0000 41.7571 -1228.3993 16.0283 ENERGY: 110 104.0126 244.3550 263.5750 8.8883 -1878.3096 -12.4293 0.0000 0.0000 41.5810 -1228.3269 15.9607 ENERGY: 120 103.6989 242.4641 263.3142 9.0314 -1878.8436 -10.9878 0.0000 0.0000 42.8879 -1228.4349 16.4624 ENERGY: 130 98.8051 250.7151 264.4193 8.3481 -1880.4181 -13.9001 0.0000 0.0000 43.5294 -1228.5012 16.7086 ENERGY: 140 102.4906 244.3002 264.6555 7.6667 -1877.4597 -13.4593 0.0000 0.0000 43.3545 -1228.4515 16.6415 ENERGY: 150 103.5789 243.6028 264.4107 8.1529 -1878.0594 -14.5450 0.0000 0.0000 44.4540 -1228.4051 17.0635 ENERGY: 160 101.3156 247.0859 262.2933 9.3511 -1880.7836 -13.2546 0.0000 0.0000 45.5856 -1228.4066 17.4979 ENERGY: 170 103.2349 244.9444 261.1796 8.6401 -1877.5696 -13.3840 0.0000 0.0000 44.5870 -1228.3675 17.1146 ENERGY: 180 103.8396 242.5248 262.7722 7.8640 -1881.1221 -8.7032 0.0000 0.0000 44.4982 -1228.3264 17.0805 ENERGY: 190 101.4359 245.0024 262.7205 8.2060 -1885.8613 -6.5567 0.0000 0.0000 46.6990 -1228.3542 17.9252 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 1299=14.01 dCurOverload=14.0056 max=0.520606 avg=0.0371713 Info: Refinement at overLoad=1.02 Info: min = 1.75238e-05 processor 75 Info: max = 0.486192 processor 2 Info: total = 9.51584 average = 0.0371713 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=14.01 Info: min = 1.75238e-05 processor 75 Info: max = 0.486192 processor 2 Info: total = 9.51584 average = 0.0371713 Info: Testing curOverload 649=7.51 [min,max]=0, 1299 Info: Refinement at overLoad=7.51 Info: min = 1.75238e-05 processor 75 Info: max = 0.337669 processor 253 Info: total = 9.51584 average = 0.0371713 Info: Refine: No solution found for overLoad = 7.51 Info: Testing curOverload 974=10.76 [min,max]=649, 1299 Info: Refinement at overLoad=10.76 Info: min = 1.75238e-05 processor 75 Info: max = 0.337669 processor 253 Info: total = 9.51584 average = 0.0371713 Info: Testing curOverload 811=9.13 [min,max]=649, 974 Info: Refinement at overLoad=9.13 Info: min = 1.75238e-05 processor 75 Info: max = 0.337669 processor 253 Info: total = 9.51584 average = 0.0371713 Info: Testing curOverload 730=8.32 [min,max]=649, 811 Info: Refinement at overLoad=8.32 Info: min = 1.75238e-05 processor 75 Info: max = 0.337669 processor 253 Info: total = 9.51584 average = 0.0371713 Info: Refine: No solution found for overLoad = 8.32 Info: Testing curOverload 770=8.72 [min,max]=730, 811 Info: Refinement at overLoad=8.72 Info: min = 1.75238e-05 processor 75 Info: max = 0.337669 processor 253 Info: total = 9.51584 average = 0.0371713 Info: Refine: No solution found for overLoad = 8.72 Info: Testing curOverload 790=8.92 [min,max]=770, 811 Info: Refinement at overLoad=8.92 Info: min = 1.75238e-05 processor 75 Info: max = 0.337669 processor 253 Info: total = 9.51584 average = 0.0371713 Info: Refine: No solution found for overLoad = 8.92 Info: Testing curOverload 800=9.02 [min,max]=790, 811 Info: Refinement at overLoad=9.02 Info: min = 1.75238e-05 processor 75 Info: max = 0.337669 processor 253 Info: total = 9.51584 average = 0.0371713 Info: Refine: No solution found for overLoad = 9.02 Info: Testing curOverload 805=9.07 [min,max]=800, 811 Info: Refinement at overLoad=9.07 Info: min = 1.75238e-05 processor 75 Info: max = 0.337669 processor 253 Info: total = 9.51584 average = 0.0371713 Info: Refine: No solution found for overLoad = 9.07 Info: Testing curOverload 808=9.1 [min,max]=805, 811 Info: Refinement at overLoad=9.1 Info: min = 1.75238e-05 processor 75 Info: max = 0.337669 processor 253 Info: total = 9.51584 average = 0.0371713 Info: Testing curOverload 806=9.08 [min,max]=805, 808 Info: Refinement at overLoad=9.08 Info: min = 1.75238e-05 processor 75 Info: max = 0.337669 processor 253 Info: total = 9.51584 average = 0.0371713 Info: Refine: No solution found for overLoad = 9.08 Info: Testing curOverload 807=9.09 [min,max]=806, 808 Info: Refinement at overLoad=9.09 Info: min = 1.75238e-05 processor 75 Info: max = 0.337669 processor 253 Info: total = 9.51584 average = 0.0371713 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 12 has NO moveable computes. Info: Warning: Processor 15 has NO moveable computes. Info: Warning: Processor 16 has NO moveable computes. Info: Warning: Processor 17 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 25 has NO moveable computes. Info: Warning: Processor 26 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 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 47 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 55 has NO moveable computes. Info: Warning: Processor 56 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 62 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 74 has NO moveable computes. Info: Warning: Processor 75 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 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 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 98 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 109 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 115 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 120 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: Warning: Processor 126 has NO moveable computes. Info: Warning: Processor 127 has NO moveable computes. Info: Warning: Processor 128 has NO moveable computes. Info: Warning: Processor 129 has NO moveable computes. Info: Warning: Processor 130 has NO moveable computes. Info: Warning: Processor 131 has NO moveable computes. Info: Warning: Processor 132 has NO moveable computes. Info: Warning: Processor 133 has NO moveable computes. Info: Warning: Processor 134 has NO moveable computes. Info: Warning: Processor 135 has NO moveable computes. Info: Warning: Processor 136 has NO moveable computes. Info: Warning: Processor 137 has NO moveable computes. Info: Warning: Processor 138 has NO moveable computes. Info: Warning: Processor 139 has NO moveable computes. Info: Warning: Processor 140 has NO moveable computes. Info: Warning: Processor 141 has NO moveable computes. Info: Warning: Processor 142 has NO moveable computes. Info: Warning: Processor 143 has NO moveable computes. Info: Warning: Processor 144 has NO moveable computes. Info: Warning: Processor 145 has NO moveable computes. Info: Warning: Processor 146 has NO moveable computes. Info: Warning: Processor 147 has NO moveable computes. Info: Warning: Processor 148 has NO moveable computes. Info: Warning: Processor 149 has NO moveable computes. Info: Warning: Processor 150 has NO moveable computes. Info: Warning: Processor 151 has NO moveable computes. Info: Warning: Processor 152 has NO moveable computes. Info: Warning: Processor 153 has NO moveable computes. Info: Warning: Processor 154 has NO moveable computes. Info: Warning: Processor 155 has NO moveable computes. Info: Warning: Processor 156 has NO moveable computes. Info: Warning: Processor 157 has NO moveable computes. Info: Warning: Processor 158 has NO moveable computes. Info: Warning: Processor 159 has NO moveable computes. Info: Warning: Processor 160 has NO moveable computes. Info: Warning: Processor 161 has NO moveable computes. Info: Warning: Processor 162 has NO moveable computes. Info: Warning: Processor 163 has NO moveable computes. Info: Warning: Processor 164 has NO moveable computes. Info: Warning: Processor 165 has NO moveable computes. Info: Warning: Processor 166 has NO moveable computes. Info: Warning: Processor 167 has NO moveable computes. Info: Warning: Processor 168 has NO moveable computes. Info: Warning: Processor 169 has NO moveable computes. Info: Warning: Processor 170 has NO moveable computes. Info: Warning: Processor 171 has NO moveable computes. Info: Warning: Processor 173 has NO moveable computes. Info: Warning: Processor 174 has NO moveable computes. Info: Warning: Processor 175 has NO moveable computes. Info: Warning: Processor 176 has NO moveable computes. Info: Warning: Processor 177 has NO moveable computes. Info: Warning: Processor 178 has NO moveable computes. Info: Warning: Processor 179 has NO moveable computes. Info: Warning: Processor 182 has NO moveable computes. Info: Warning: Processor 183 has NO moveable computes. Info: Warning: Processor 184 has NO moveable computes. Info: Warning: Processor 185 has NO moveable computes. Info: Warning: Processor 186 has NO moveable computes. Info: Warning: Processor 187 has NO moveable computes. Info: Warning: Processor 188 has NO moveable computes. Info: Warning: Processor 189 has NO moveable computes. Info: Warning: Processor 190 has NO moveable computes. Info: Warning: Processor 191 has NO moveable computes. Info: Warning: Processor 193 has NO moveable computes. Info: Warning: Processor 194 has NO moveable computes. Info: Warning: Processor 196 has NO moveable computes. Info: Warning: Processor 197 has NO moveable computes. Info: Warning: Processor 199 has NO moveable computes. Info: Warning: Processor 200 has NO moveable computes. Info: Warning: Processor 201 has NO moveable computes. Info: Warning: Processor 202 has NO moveable computes. Info: Warning: Processor 203 has NO moveable computes. Info: Warning: Processor 204 has NO moveable computes. Info: Warning: Processor 205 has NO moveable computes. Info: Warning: Processor 206 has NO moveable computes. Info: Warning: Processor 207 has NO moveable computes. Info: Warning: Processor 208 has NO moveable computes. Info: Warning: Processor 209 has NO moveable computes. Info: Warning: Processor 210 has NO moveable computes. Info: Warning: Processor 211 has NO moveable computes. Info: Warning: Processor 212 has NO moveable computes. Info: Warning: Processor 213 has NO moveable computes. Info: Warning: Processor 214 has NO moveable computes. Info: Warning: Processor 216 has NO moveable computes. Info: Warning: Processor 217 has NO moveable computes. Info: Warning: Processor 218 has NO moveable computes. Info: Warning: Processor 219 has NO moveable computes. Info: Warning: Processor 222 has NO moveable computes. Info: Warning: Processor 223 has NO moveable computes. Info: Warning: Processor 224 has NO moveable computes. Info: Warning: Processor 225 has NO moveable computes. Info: Warning: Processor 226 has NO moveable computes. Info: Warning: Processor 227 has NO moveable computes. Info: Warning: Processor 228 has NO moveable computes. Info: Warning: Processor 229 has NO moveable computes. Info: Warning: Processor 230 has NO moveable computes. Info: Warning: Processor 231 has NO moveable computes. Info: Warning: Processor 232 has NO moveable computes. Info: Warning: Processor 233 has NO moveable computes. Info: Warning: Processor 234 has NO moveable computes. Info: Warning: Processor 235 has NO moveable computes. Info: Warning: Processor 236 has NO moveable computes. Info: Warning: Processor 237 has NO moveable computes. Info: Warning: Processor 238 has NO moveable computes. Info: Warning: Processor 239 has NO moveable computes. Info: Warning: Processor 240 has NO moveable computes. Info: Warning: Processor 242 has NO moveable computes. Info: Warning: Processor 243 has NO moveable computes. Info: Warning: Processor 244 has NO moveable computes. Info: Warning: Processor 245 has NO moveable computes. Info: Warning: Processor 246 has NO moveable computes. Info: Warning: Processor 247 has NO moveable computes. TIMING: 200 CPU: 8.98203, 0.00717748/step Wall: 8.98203, 0.00717747/step, 0.00956996 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 200 105.7497 243.3140 260.5885 8.5677 -1886.0050 -9.1868 0.0000 0.0000 48.5620 -1228.4099 18.6404 ENERGY: 210 101.0929 249.2533 259.0721 8.4557 -1885.7758 -9.6313 0.0000 0.0000 49.1016 -1228.4315 18.8475 ENERGY: 220 104.3212 248.9736 259.2944 9.0500 -1890.6058 -9.7157 0.0000 0.0000 50.2963 -1228.3861 19.3061 ENERGY: 230 103.7692 251.9086 258.0734 7.9601 -1888.0083 -11.1568 0.0000 0.0000 49.1291 -1228.3248 18.8580 ENERGY: 240 107.3228 249.1544 257.1171 7.2449 -1883.6492 -15.9778 0.0000 0.0000 50.4222 -1228.3656 19.3544 ENERGY: 250 106.1635 250.5202 258.4398 8.6682 -1885.6962 -19.1068 0.0000 0.0000 52.5648 -1228.4464 20.1768 ENERGY: 260 110.3579 251.5819 258.3238 10.0484 -1891.9024 -19.9042 0.0000 0.0000 53.0587 -1228.4360 20.3664 ENERGY: 270 105.8506 251.9795 258.4302 8.1865 -1886.6550 -17.3229 0.0000 0.0000 51.1828 -1228.3484 19.6463 ENERGY: 280 107.9224 253.4496 259.8031 7.5729 -1888.3321 -19.9936 0.0000 0.0000 51.1987 -1228.3789 19.6524 ENERGY: 290 107.2154 248.3856 261.1078 8.1844 -1892.1755 -15.9688 0.0000 0.0000 54.7223 -1228.5288 21.0050 Info: Benchmark time: 256 CPUs 0.00634066 s/step 0.0733873 days/ns 109567 kB memory TIMING: 300 CPU: 9.61622, 0.0063419/step Wall: 9.61622, 0.0063419/step, 0.0082797 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 300 102.7959 249.7100 261.6252 9.5044 -1893.0376 -13.4503 0.0000 0.0000 54.3036 -1228.5488 20.8442 ENERGY: 310 104.8669 250.2859 260.8761 9.0145 -1890.6368 -15.8926 0.0000 0.0000 53.0734 -1228.4124 20.3721 ENERGY: 320 103.2244 250.8982 260.7668 8.2515 -1890.2317 -13.5746 0.0000 0.0000 52.3204 -1228.3450 20.0830 ENERGY: 330 101.4763 248.5706 260.8481 8.8591 -1888.5377 -13.6647 0.0000 0.0000 53.9970 -1228.4513 20.7266 ENERGY: 340 101.5141 248.7925 261.0829 9.6931 -1891.4935 -12.4111 0.0000 0.0000 54.3019 -1228.5201 20.8436 ENERGY: 350 102.8714 249.4279 261.3763 9.2594 -1897.2984 -8.2404 0.0000 0.0000 54.1447 -1228.4591 20.7833 ENERGY: 360 102.0606 248.7369 260.5091 8.3073 -1894.3860 -6.6286 0.0000 0.0000 52.9937 -1228.4070 20.3414 ENERGY: 370 101.8774 248.3994 260.6105 9.3481 -1895.8884 -7.0475 0.0000 0.0000 54.2280 -1228.4725 20.8152 ENERGY: 380 97.9479 247.8826 261.8568 9.9985 -1896.5235 -4.6074 0.0000 0.0000 54.9394 -1228.5057 21.0883 ENERGY: 390 102.5711 247.4808 261.8090 9.0889 -1898.8704 -5.1652 0.0000 0.0000 54.6377 -1228.4481 20.9725 TIMING: 400 CPU: 10.2685, 0.00652276/step Wall: 10.2685, 0.00652276/step, 0.00833464 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 400 103.1218 249.7174 261.2368 8.4745 -1899.7328 -7.1503 0.0000 0.0000 55.9061 -1228.4265 21.4594 ENERGY: 410 97.2293 253.9912 262.8279 9.1958 -1901.0391 -6.8816 0.0000 0.0000 56.2062 -1228.4704 21.5746 ENERGY: 420 103.0888 248.3871 263.7498 8.9385 -1904.2654 -5.0060 0.0000 0.0000 56.6208 -1228.4863 21.7337 ENERGY: 430 103.8376 253.7122 264.5682 9.3151 -1909.6403 -6.2410 0.0000 0.0000 56.0026 -1228.4457 21.4964 ENERGY: 440 106.9349 251.6603 265.8151 9.1326 -1908.5636 -8.5700 0.0000 0.0000 55.1461 -1228.4446 21.1676 ENERGY: 450 103.9400 250.3542 266.2200 9.2345 -1906.0687 -8.2029 0.0000 0.0000 56.0217 -1228.5012 21.5038 ENERGY: 460 103.0088 250.2675 265.5644 8.5003 -1901.0977 -12.1328 0.0000 0.0000 57.3795 -1228.5100 22.0249 ENERGY: 470 99.8008 251.5734 266.2505 9.3270 -1896.0272 -14.9804 0.0000 0.0000 55.6174 -1228.4385 21.3486 ENERGY: 480 102.9633 246.9934 266.3449 9.8715 -1889.6633 -19.1726 0.0000 0.0000 54.2613 -1228.4015 20.8280 ENERGY: 490 103.5262 245.5664 265.5389 8.2355 -1890.7134 -16.6313 0.0000 0.0000 56.0137 -1228.4639 21.5007 Info: Benchmark time: 256 CPUs 0.00648174 s/step 0.0750201 days/ns 109567 kB memory TIMING: 500 CPU: 10.9168, 0.00648299/step Wall: 10.9168, 0.00648299/step, 0.00810374 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 500 99.2542 246.8739 264.2911 7.5887 -1890.1499 -13.4961 0.0000 0.0000 57.1132 -1228.5250 21.9227 ENERGY: 510 101.2260 248.4409 265.6733 9.4433 -1897.6506 -12.1944 0.0000 0.0000 56.5591 -1228.5023 21.7100 ENERGY: 520 101.4620 247.3300 265.5313 10.0732 -1897.8938 -11.1226 0.0000 0.0000 56.1867 -1228.4331 21.5671 ENERGY: 530 100.3172 250.1550 264.6402 8.6827 -1896.9700 -9.2770 0.0000 0.0000 54.0641 -1228.3877 20.7523 ENERGY: 540 100.0028 249.5829 262.7705 8.1683 -1899.9423 -3.4527 0.0000 0.0000 54.4473 -1228.4231 20.8994 ENERGY: 550 103.4829 252.8067 262.6112 8.8898 -1903.2066 -8.1137 0.0000 0.0000 55.0572 -1228.4725 21.1335 ENERGY: 560 97.5881 253.0599 265.3873 9.3701 -1901.4525 -6.4811 0.0000 0.0000 54.0778 -1228.4504 20.7576 ENERGY: 570 102.5098 252.3177 266.0070 9.0769 -1903.2797 -9.0755 0.0000 0.0000 54.0425 -1228.4014 20.7440 ENERGY: 580 102.7825 250.7912 266.8084 8.9271 -1901.0481 -10.8733 0.0000 0.0000 54.1942 -1228.4180 20.8023 ENERGY: 590 101.1776 249.4862 267.3330 8.7589 -1899.5048 -11.9180 0.0000 0.0000 56.1538 -1228.5133 21.5544 TIMING: 600 CPU: 11.5613, 0.0064454/step Wall: 11.5613, 0.0064454/step, 0.00787771 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 600 101.6909 249.1280 268.2221 8.8501 -1897.6718 -14.3196 0.0000 0.0000 55.5705 -1228.5300 21.3305 ENERGY: 610 105.5475 244.3321 268.9179 8.6831 -1896.3047 -15.1495 0.0000 0.0000 55.5195 -1228.4541 21.3110 ENERGY: 620 103.2589 244.8788 270.0125 9.2839 -1896.3702 -14.8614 0.0000 0.0000 55.3766 -1228.4208 21.2561 ENERGY: 630 102.6942 245.7432 269.4287 9.2722 -1895.4144 -17.1464 0.0000 0.0000 56.9329 -1228.4896 21.8535 ENERGY: 640 103.9094 247.3957 268.9353 8.6069 -1897.0739 -17.7269 0.0000 0.0000 57.4180 -1228.5356 22.0397 ENERGY: 650 104.6801 247.6584 268.3730 8.1570 -1900.6959 -15.1657 0.0000 0.0000 58.4977 -1228.4954 22.4542 ENERGY: 660 107.9573 247.0240 268.4709 9.5907 -1906.5902 -13.5851 0.0000 0.0000 58.6937 -1228.4388 22.5294 ENERGY: 670 106.3553 247.5067 267.3682 9.2165 -1910.3207 -7.7556 0.0000 0.0000 59.1786 -1228.4510 22.7155 ENERGY: 680 106.1908 249.1953 267.2391 8.2989 -1912.5085 -6.0718 0.0000 0.0000 59.1780 -1228.4783 22.7153 ENERGY: 690 104.8810 248.9287 268.5621 8.7513 -1910.3798 -8.3568 0.0000 0.0000 59.1458 -1228.4679 22.7029 TIMING: 700 CPU: 12.1902, 0.00628866/step Wall: 12.1902, 0.00628867/step, 0.00751147 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 700 98.9421 249.8102 269.8212 9.9934 -1912.4171 -5.8068 0.0000 0.0000 61.1919 -1228.4651 23.4883 ENERGY: 710 98.9906 247.9523 269.8829 9.0481 -1907.6312 -7.5538 0.0000 0.0000 60.8604 -1228.4508 23.3610 ENERGY: 720 100.2543 249.8691 271.6914 9.0462 -1910.6104 -9.7639 0.0000 0.0000 61.0719 -1228.4414 23.4422 ENERGY: 730 101.0910 246.1034 272.3843 9.5218 -1908.6655 -10.5891 0.0000 0.0000 61.7043 -1228.4497 23.6850 ENERGY: 740 98.9420 247.1594 270.6462 8.7922 -1908.8543 -7.2093 0.0000 0.0000 62.0561 -1228.4677 23.8200 ENERGY: 750 103.3218 249.1661 271.0732 9.4854 -1914.7905 -7.8855 0.0000 0.0000 61.1664 -1228.4632 23.4785 ENERGY: 760 102.0932 249.3448 272.0181 10.1101 -1915.3641 -7.2698 0.0000 0.0000 60.6191 -1228.4486 23.2684 ENERGY: 770 103.1318 249.9052 272.1942 9.3417 -1917.8444 -5.9855 0.0000 0.0000 60.8098 -1228.4473 23.3416 ENERGY: 780 102.5933 249.6767 270.6590 8.5353 -1913.8426 -9.2237 0.0000 0.0000 63.1453 -1228.4568 24.2381 ENERGY: 790 103.9309 251.0262 272.4543 10.3037 -1917.1603 -10.4921 0.0000 0.0000 61.5010 -1228.4362 23.6069 TIMING: 800 CPU: 12.817, 0.00626781/step Wall: 12.817, 0.0062678/step, 0.00731243 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 800 102.5767 250.9232 274.4003 9.8623 -1920.7083 -7.7666 0.0000 0.0000 62.2735 -1228.4388 23.9035 ENERGY: 810 105.0171 250.1924 274.6803 8.4485 -1922.2831 -6.0639 0.0000 0.0000 61.5653 -1228.4434 23.6316 ENERGY: 820 105.5178 246.4735 277.3134 9.5980 -1924.0595 -3.8425 0.0000 0.0000 60.5694 -1228.4300 23.2494 ENERGY: 830 102.9812 246.0931 279.2399 10.4674 -1926.4789 -0.3470 0.0000 0.0000 59.6383 -1228.4060 22.8920 ENERGY: 840 103.0981 246.9576 278.4923 9.1621 -1925.7732 -0.6779 0.0000 0.0000 60.3053 -1228.4357 23.1480 ENERGY: 850 101.0093 244.6751 279.4232 9.1116 -1923.4032 0.1422 0.0000 0.0000 60.5586 -1228.4831 23.2452 ENERGY: 860 104.8933 242.9141 280.4803 9.5053 -1924.6369 -2.0875 0.0000 0.0000 60.4596 -1228.4719 23.2072 ENERGY: 870 103.4182 249.6677 278.4650 9.8156 -1927.6943 -1.9539 0.0000 0.0000 59.8676 -1228.4142 22.9800 ENERGY: 880 104.5032 248.9412 278.6273 10.1439 -1924.4303 -4.9373 0.0000 0.0000 58.7428 -1228.4091 22.5482 ENERGY: 890 107.0234 247.5960 279.3737 8.7885 -1926.7939 -5.8070 0.0000 0.0000 61.3204 -1228.4989 23.5376 TIMING: 900 CPU: 13.4372, 0.00620195/step Wall: 13.4372, 0.00620195/step, 0.00706333 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 900 106.2103 249.0051 279.6852 8.7964 -1930.9159 -2.4365 0.0000 0.0000 61.1444 -1228.5109 23.4701 ENERGY: 910 105.6027 248.7005 277.1399 9.4865 -1931.4340 0.8616 0.0000 0.0000 61.1984 -1228.4444 23.4908 ENERGY: 920 105.3167 250.8576 276.9854 10.5384 -1932.3770 -0.0363 0.0000 0.0000 60.3008 -1228.4144 23.1463 ENERGY: 930 103.9845 247.4402 278.0139 9.7591 -1931.2069 2.4735 0.0000 0.0000 61.0688 -1228.4668 23.4410 ENERGY: 940 100.3114 245.6129 277.4635 9.1807 -1927.6368 4.2661 0.0000 0.0000 62.2983 -1228.5038 23.9130 ENERGY: 950 102.1807 243.2593 277.0963 8.4901 -1926.8531 5.0724 0.0000 0.0000 62.2850 -1228.4692 23.9079 ENERGY: 960 99.1637 246.2158 277.1724 8.9777 -1925.1931 3.2725 0.0000 0.0000 61.9398 -1228.4513 23.7754 ENERGY: 970 100.9791 241.5003 275.2645 9.9393 -1921.6452 3.1812 0.0000 0.0000 62.3063 -1228.4746 23.9161 ENERGY: 980 101.1601 246.8176 273.5985 8.8970 -1923.0935 0.4800 0.0000 0.0000 63.6672 -1228.4730 24.4384 ENERGY: 990 103.0807 244.9179 275.0355 8.2990 -1923.5863 -0.3290 0.0000 0.0000 64.1387 -1228.4435 24.6194 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 1000 REASSIGNING VELOCITIES AT STEP 1000 TO 50 KELVIN. TIMING: 1000 CPU: 14.0682, 0.00631015/step Wall: 14.0682, 0.00631015/step, 0.00701128 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1000 103.5672 245.7167 274.5192 9.8411 -1926.0932 -0.0309 0.0000 0.0000 131.0854 -1161.3945 50.3167 ENERGY: 1010 115.5600 267.8805 277.1902 12.3667 -1925.2977 0.6070 0.0000 0.0000 90.9815 -1160.7118 34.9230 ENERGY: 1020 124.2654 262.3992 276.7205 10.7364 -1924.5069 7.0010 0.0000 0.0000 83.3173 -1160.0672 31.9811 ENERGY: 1030 120.4299 262.3414 277.1014 9.5726 -1920.8811 7.7334 0.0000 0.0000 83.5153 -1160.1872 32.0571 ENERGY: 1040 110.1876 269.5436 279.1454 7.9175 -1925.6201 3.7219 0.0000 0.0000 94.4167 -1160.6873 36.2415 ENERGY: 1050 113.6008 272.1678 279.9373 10.5311 -1925.2704 -3.3048 0.0000 0.0000 91.7519 -1160.5864 35.2186 ENERGY: 1060 123.2674 268.9083 279.7031 11.9142 -1929.1805 -0.4129 0.0000 0.0000 85.6451 -1160.1553 32.8746 ENERGY: 1070 123.9019 263.3686 278.9208 8.7707 -1926.6071 3.7478 0.0000 0.0000 87.7227 -1160.1746 33.6721 ENERGY: 1080 117.2042 277.2059 279.7946 9.0987 -1934.5183 -1.2385 0.0000 0.0000 91.9259 -1160.5276 35.2854 ENERGY: 1090 116.0327 270.1699 280.9137 11.2702 -1935.3282 3.4697 0.0000 0.0000 92.9072 -1160.5648 35.6621 TIMING: 1100 CPU: 14.6781, 0.00609916/step Wall: 14.6781, 0.00609916/step, 0.00660742 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1100 122.8315 261.1925 282.1738 12.5460 -1932.1287 5.6007 0.0000 0.0000 87.5929 -1160.1914 33.6223 ENERGY: 1110 125.6060 264.6706 281.0077 9.3010 -1926.5722 0.8061 0.0000 0.0000 85.1981 -1159.9827 32.7030 ENERGY: 1120 116.5864 271.2504 280.3863 9.4164 -1922.4883 -2.7292 0.0000 0.0000 87.4258 -1160.1522 33.5581 ENERGY: 1130 112.5861 270.4607 281.3432 11.1096 -1929.9345 1.8446 0.0000 0.0000 92.2182 -1160.3720 35.3976 ENERGY: 1140 119.9387 271.3090 282.8376 13.0385 -1932.5320 -3.5385 0.0000 0.0000 88.6636 -1160.2831 34.0332 ENERGY: 1150 120.6363 269.7746 281.2056 10.7566 -1928.6557 -1.4189 0.0000 0.0000 87.6129 -1160.0886 33.6299 ENERGY: 1160 119.8570 271.8689 280.5883 10.4141 -1926.9065 -3.3955 0.0000 0.0000 87.5012 -1160.0724 33.5870 ENERGY: 1170 124.9222 267.7996 283.4882 11.8600 -1931.2302 -6.1702 0.0000 0.0000 89.1800 -1160.1503 34.2314 ENERGY: 1180 124.4435 267.1215 280.9436 13.3205 -1934.4943 -2.4644 0.0000 0.0000 91.0085 -1160.1211 34.9333 ENERGY: 1190 123.2652 272.1363 279.0878 11.3879 -1932.5420 -2.0701 0.0000 0.0000 88.7161 -1160.0189 34.0534 TIMING: 1200 CPU: 15.2775, 0.00599356/step Wall: 15.2775, 0.00599356/step, 0.00632653 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1200 125.0083 275.0399 279.4981 10.9806 -1934.0356 -6.5563 0.0000 0.0000 89.9586 -1160.1064 34.5303 ENERGY: 1210 125.2537 269.4169 277.7938 10.3463 -1928.3990 -6.5428 0.0000 0.0000 91.8521 -1160.2791 35.2571 ENERGY: 1220 121.1622 271.9003 274.2645 10.3905 -1920.7377 -6.6345 0.0000 0.0000 89.4228 -1160.2320 34.3246 ENERGY: 1230 122.6129 271.7416 273.3107 12.2432 -1925.4009 -3.8176 0.0000 0.0000 89.2538 -1160.0562 34.2598 ENERGY: 1240 123.2886 273.1732 275.7295 11.9911 -1928.7906 -2.0959 0.0000 0.0000 86.6920 -1160.0121 33.2764 ENERGY: 1250 117.1394 271.4950 275.3601 9.8178 -1925.2902 -3.3570 0.0000 0.0000 94.5870 -1160.2478 36.3069 ENERGY: 1260 115.8630 272.8986 274.6229 11.7084 -1925.3953 -3.1242 0.0000 0.0000 93.1248 -1160.3018 35.7456 ENERGY: 1270 120.8241 272.7197 276.5421 11.7491 -1929.2340 -2.7661 0.0000 0.0000 90.0433 -1160.1219 34.5628 ENERGY: 1280 126.5015 266.2285 277.2583 10.0116 -1929.7854 -4.3120 0.0000 0.0000 93.9808 -1160.1168 36.0742 ENERGY: 1290 121.0372 266.9361 278.9419 9.6677 -1927.2206 -4.0153 0.0000 0.0000 94.3012 -1160.3518 36.1972 TIMING: 1300 CPU: 15.8763, 0.00598823/step Wall: 15.8763, 0.00598823/step, 0.00615457 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1300 110.6053 264.3752 278.4796 11.2828 -1925.9739 1.9369 0.0000 0.0000 98.7807 -1160.5134 37.9166 ENERGY: 1310 117.5028 271.2503 277.2853 11.8770 -1930.0029 -1.6574 0.0000 0.0000 93.4448 -1160.3000 35.8685 ENERGY: 1320 122.6342 265.9030 277.2683 10.3006 -1928.7594 -0.5774 0.0000 0.0000 93.1131 -1160.1176 35.7411 ENERGY: 1330 117.9833 264.4700 280.7920 10.4848 -1928.9893 -3.1908 0.0000 0.0000 98.1851 -1160.2648 37.6880 ENERGY: 1340 121.3129 261.0945 280.1729 11.2442 -1926.1587 -9.3421 0.0000 0.0000 101.2136 -1160.4626 38.8505 ENERGY: 1350 120.0245 263.0044 278.0204 10.4732 -1923.7068 -9.6527 0.0000 0.0000 101.4229 -1160.4140 38.9309 ENERGY: 1360 119.5247 268.6776 273.9431 10.9151 -1926.3804 -7.6628 0.0000 0.0000 100.7077 -1160.2749 38.6563 ENERGY: 1370 115.4825 267.5545 274.8467 11.7659 -1929.6612 -3.6073 0.0000 0.0000 103.3372 -1160.2817 39.6656 ENERGY: 1380 112.3747 267.3146 276.6604 12.1285 -1934.2079 1.4744 0.0000 0.0000 103.8932 -1160.3621 39.8790 ENERGY: 1390 114.7249 267.2321 277.7280 11.1468 -1940.3651 4.3769 0.0000 0.0000 104.7733 -1160.3830 40.2169 TIMING: 1400 CPU: 16.4792, 0.00602887/step Wall: 16.4792, 0.00602887/step, 0.00602887 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1400 118.1471 272.2389 278.3647 11.4226 -1945.6737 5.6910 0.0000 0.0000 99.5203 -1160.2892 38.2005 ENERGY: 1410 119.5274 266.5802 276.5092 10.1031 -1943.6604 10.2664 0.0000 0.0000 100.4162 -1160.2579 38.5444 ENERGY: 1420 118.7762 266.8152 277.6027 11.6990 -1940.9743 7.8144 0.0000 0.0000 97.9898 -1160.2771 37.6130 ENERGY: 1430 121.5663 275.0352 275.9480 11.5970 -1947.2862 3.4365 0.0000 0.0000 99.3553 -1160.3480 38.1372 ENERGY: 1440 117.3265 280.1533 278.8848 12.2032 -1950.8310 3.5465 0.0000 0.0000 98.4012 -1160.3153 37.7710 ENERGY: 1450 122.5989 272.7937 279.1831 10.9619 -1943.4682 -0.0812 0.0000 0.0000 97.8234 -1160.1883 37.5492 ENERGY: 1460 123.4211 276.2525 278.7566 10.4834 -1954.0370 2.4658 0.0000 0.0000 102.5347 -1160.1229 39.3576 ENERGY: 1470 128.6085 270.2795 283.3456 11.0485 -1955.2336 -1.9110 0.0000 0.0000 103.6815 -1160.1811 39.7978 ENERGY: 1480 121.6467 273.4709 283.1042 10.0259 -1955.5237 3.3330 0.0000 0.0000 103.6623 -1160.2807 39.7904 ENERGY: 1490 127.2037 271.0348 281.6433 11.1532 -1953.9606 0.9392 0.0000 0.0000 101.6906 -1160.2958 39.0336 TIMING: 1500 CPU: 17.0928, 0.00613597/step Wall: 17.0928, 0.00613597/step, 0.00596553 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1500 124.0192 273.1042 278.3394 11.3602 -1950.4161 -1.3577 0.0000 0.0000 104.6470 -1160.3037 40.1684 ENERGY: 1510 121.8959 271.7400 280.0833 11.9271 -1948.8861 0.3547 0.0000 0.0000 102.5781 -1160.3072 39.3742 ENERGY: 1520 119.2857 275.7076 280.3655 11.5593 -1946.0998 -1.5944 0.0000 0.0000 100.5031 -1160.2730 38.5778 ENERGY: 1530 127.2079 272.3776 280.6294 10.5432 -1952.9981 -1.3803 0.0000 0.0000 103.4493 -1160.1710 39.7087 ENERGY: 1540 124.5618 276.5717 281.4774 10.2643 -1959.0078 3.1115 0.0000 0.0000 102.9173 -1160.1038 39.5044 ENERGY: 1550 128.3298 271.4237 283.1257 11.2268 -1962.9990 1.6497 0.0000 0.0000 106.9826 -1160.2608 41.0649 ENERGY: 1560 125.1762 283.0943 280.2987 12.3568 -1973.5097 1.5936 0.0000 0.0000 110.5638 -1160.4263 42.4395 ENERGY: 1570 121.0625 279.9879 280.4526 9.9934 -1968.2261 8.2769 0.0000 0.0000 108.0971 -1160.3558 41.4927 ENERGY: 1580 123.0169 273.2776 280.2532 8.9429 -1969.3685 13.9363 0.0000 0.0000 109.7051 -1160.2365 42.1099 ENERGY: 1590 124.2553 270.5611 281.9055 11.3872 -1967.3405 10.9087 0.0000 0.0000 108.0615 -1160.2612 41.4790 TIMING: 1600 CPU: 17.7099, 0.00617079/step Wall: 17.7099, 0.00617079/step, 0.00582797 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1600 117.0780 277.7791 279.4796 12.7784 -1971.9016 13.6191 0.0000 0.0000 110.7827 -1160.3846 42.5236 ENERGY: 1610 116.2065 270.7956 279.2590 11.0254 -1969.3637 22.1966 0.0000 0.0000 109.5721 -1160.3085 42.0589 ENERGY: 1620 117.2735 278.7086 281.0642 10.4850 -1971.9151 16.1694 0.0000 0.0000 108.0411 -1160.1733 41.4712 ENERGY: 1630 115.4549 275.2930 283.5674 10.4818 -1968.7140 11.8083 0.0000 0.0000 111.8052 -1160.3033 42.9160 ENERGY: 1640 114.2626 282.3165 286.7408 12.0517 -1969.9542 5.0099 0.0000 0.0000 109.0653 -1160.5075 41.8643 ENERGY: 1650 114.1170 280.2567 286.8889 9.9238 -1972.6380 7.4399 0.0000 0.0000 113.5263 -1160.4853 43.5767 ENERGY: 1660 124.0492 271.4344 286.7176 9.7039 -1965.7648 5.2187 0.0000 0.0000 108.4539 -1160.1871 41.6297 ENERGY: 1670 121.0773 280.1063 285.1060 10.3563 -1964.9648 -0.8356 0.0000 0.0000 109.0427 -1160.1117 41.8557 ENERGY: 1680 124.5124 276.2812 282.9977 9.4731 -1966.0941 0.4609 0.0000 0.0000 112.0916 -1160.2772 43.0260 ENERGY: 1690 120.7075 288.1854 283.5507 10.8182 -1970.5841 -7.7324 0.0000 0.0000 114.6861 -1160.3687 44.0219 TIMING: 1700 CPU: 18.3259, 0.00616013/step Wall: 18.3259, 0.00616013/step, 0.00564679 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1700 123.6849 271.3823 284.0837 11.5913 -1967.5389 0.2777 0.0000 0.0000 116.2345 -1160.2846 44.6162 ENERGY: 1710 123.2697 282.2095 281.8611 10.0539 -1971.2407 -0.9675 0.0000 0.0000 114.6223 -1160.1917 43.9974 ENERGY: 1720 126.0953 281.1974 276.2369 8.9010 -1975.8894 11.3409 0.0000 0.0000 111.8893 -1160.2286 42.9483 ENERGY: 1730 122.4205 275.2071 277.4170 13.0785 -1976.3170 16.3385 0.0000 0.0000 111.5785 -1160.2770 42.8290 ENERGY: 1740 130.0319 266.3259 278.0040 13.4534 -1978.9531 15.3699 0.0000 0.0000 115.5275 -1160.2406 44.3448 ENERGY: 1750 130.1455 277.6405 277.7297 10.4873 -1978.9595 9.2850 0.0000 0.0000 113.5394 -1160.1320 43.5817 ENERGY: 1760 128.4832 275.7571 276.6194 10.9051 -1975.3353 7.5974 0.0000 0.0000 115.8304 -1160.1426 44.4611 ENERGY: 1770 123.1851 279.8712 275.3404 12.3543 -1974.9610 8.4865 0.0000 0.0000 115.4947 -1160.2288 44.3322 ENERGY: 1780 127.7488 279.9002 278.0225 12.2947 -1974.8242 3.6346 0.0000 0.0000 112.9405 -1160.2830 43.3518 ENERGY: 1790 128.0409 279.4668 280.2036 10.9006 -1972.2461 1.4438 0.0000 0.0000 111.9391 -1160.2513 42.9675 TIMING: 1800 CPU: 18.9536, 0.00627766/step Wall: 18.9536, 0.00627765/step, 0.00558013 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1800 128.7929 272.7503 283.3508 10.9134 -1963.8474 -0.4266 0.0000 0.0000 108.3242 -1160.1423 41.5799 ENERGY: 1810 126.2688 276.5386 281.7276 11.1785 -1974.5971 7.4982 0.0000 0.0000 111.2310 -1160.1544 42.6956 ENERGY: 1820 127.4847 278.0007 278.4572 11.9817 -1973.9049 3.4813 0.0000 0.0000 114.2629 -1160.2364 43.8594 ENERGY: 1830 125.6815 274.7313 278.5420 12.3878 -1972.5061 6.0521 0.0000 0.0000 114.8744 -1160.2370 44.0942 ENERGY: 1840 126.9464 275.1513 280.6240 12.5977 -1983.2025 10.9353 0.0000 0.0000 116.7158 -1160.2320 44.8010 ENERGY: 1850 128.8612 277.1002 280.3636 11.3388 -1982.9977 11.6873 0.0000 0.0000 113.3363 -1160.3105 43.5037 ENERGY: 1860 123.4383 273.8937 278.5485 10.9375 -1978.8419 14.9533 0.0000 0.0000 116.6280 -1160.4425 44.7673 ENERGY: 1870 126.2679 278.7005 280.5735 12.3896 -1978.7696 7.5571 0.0000 0.0000 112.9259 -1160.3550 43.3462 ENERGY: 1880 125.1632 279.9238 283.2386 11.5100 -1983.0107 7.6185 0.0000 0.0000 115.3330 -1160.2237 44.2702 ENERGY: 1890 116.3820 278.6986 284.3063 9.4279 -1973.6025 7.2688 0.0000 0.0000 117.2931 -1160.2258 45.0226 TIMING: 1900 CPU: 19.6051, 0.0065145/step Wall: 19.6051, 0.00651451/step, 0.00560972 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1900 117.3302 276.6501 283.3566 10.4557 -1970.7140 1.7197 0.0000 0.0000 120.8364 -1160.3651 46.3827 ENERGY: 1910 126.5722 270.4343 282.0628 11.0422 -1970.5078 -1.7239 0.0000 0.0000 121.7255 -1160.3947 46.7239 ENERGY: 1920 123.1114 274.4497 281.2795 10.9129 -1965.5678 -3.5475 0.0000 0.0000 119.0627 -1160.2990 45.7018 ENERGY: 1930 122.0357 277.7365 277.9611 9.7567 -1962.3173 -4.9223 0.0000 0.0000 119.4380 -1160.3116 45.8459 ENERGY: 1940 117.3774 289.7152 279.3210 11.0909 -1969.3681 -7.0987 0.0000 0.0000 118.5497 -1160.4127 45.5049 ENERGY: 1950 117.0462 283.1725 281.6327 11.5661 -1970.9954 -4.5481 0.0000 0.0000 121.6838 -1160.4424 46.7079 ENERGY: 1960 121.8811 274.1778 284.9489 12.6326 -1969.6722 -2.6371 0.0000 0.0000 118.3891 -1160.2797 45.4432 ENERGY: 1970 122.8496 281.0499 285.4010 10.5012 -1976.6110 -1.2602 0.0000 0.0000 117.8561 -1160.2133 45.2387 ENERGY: 1980 121.3283 270.0362 286.9946 9.6205 -1974.4456 6.3349 0.0000 0.0000 119.7933 -1160.3377 45.9823 ENERGY: 1990 114.4088 280.5643 285.6779 10.7550 -1975.3180 2.3907 0.0000 0.0000 121.0665 -1160.4549 46.4710 WRITING COORDINATES TO DCD FILE AT STEP 2000 REASSIGNING VELOCITIES AT STEP 2000 TO 75 KELVIN. TIMING: 2000 CPU: 20.2467, 0.00641636/step Wall: 20.2467, 0.00641635/step, 0.00534696 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2000 127.8784 269.2648 282.8630 12.4756 -1975.5485 4.1751 0.0000 0.0000 188.9207 -1089.9709 72.5166 ENERGY: 2010 135.0829 304.3105 285.0926 15.0963 -1977.7523 7.6426 0.0000 0.0000 141.4658 -1089.0617 54.3012 ENERGY: 2020 138.4863 296.1528 282.3059 12.0193 -1972.8559 13.7079 0.0000 0.0000 141.7835 -1088.4001 54.4231 ENERGY: 2030 133.2397 300.5913 281.4740 12.4728 -1972.8996 9.7478 0.0000 0.0000 146.6653 -1088.7087 56.2970 ENERGY: 2040 133.6539 295.7100 283.3636 11.1104 -1972.2008 10.4302 0.0000 0.0000 148.7166 -1089.2162 57.0844 ENERGY: 2050 126.3558 304.7534 281.7789 10.7530 -1976.0509 8.8108 0.0000 0.0000 154.4962 -1089.1027 59.3029 ENERGY: 2060 136.4598 302.9942 284.4500 12.5572 -1973.6305 3.2279 0.0000 0.0000 145.3694 -1088.5719 55.7996 ENERGY: 2070 142.9500 301.5575 283.4065 11.4425 -1977.6804 0.2095 0.0000 0.0000 149.5236 -1088.5908 57.3941 ENERGY: 2080 134.4561 294.8473 285.5305 10.3774 -1977.4752 9.4537 0.0000 0.0000 153.8178 -1088.9924 59.0424 ENERGY: 2090 130.8104 296.2745 288.1445 13.1691 -1977.2237 1.9911 0.0000 0.0000 157.7743 -1089.0597 60.5611 TIMING: 2100 CPU: 20.89, 0.00643269/step Wall: 20.89, 0.0064327/step, 0.0051819 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2100 141.5484 291.3863 284.8863 14.1011 -1971.2843 0.4761 0.0000 0.0000 150.2572 -1088.6289 57.6757 ENERGY: 2110 143.6829 296.2656 284.5901 11.7781 -1964.3261 -5.3398 0.0000 0.0000 145.0073 -1088.3419 55.6606 ENERGY: 2120 136.5929 299.4479 284.0964 12.1257 -1967.9503 -1.8962 0.0000 0.0000 149.0647 -1088.5191 57.2180 ENERGY: 2130 135.8909 305.1147 287.2538 14.0883 -1978.1433 -3.4046 0.0000 0.0000 150.3951 -1088.8050 57.7286 ENERGY: 2140 145.5803 287.1933 288.0071 13.3980 -1975.8583 1.7565 0.0000 0.0000 151.1005 -1088.8224 57.9994 ENERGY: 2150 141.3722 299.0326 287.2262 11.4728 -1978.6896 -2.1823 0.0000 0.0000 153.1394 -1088.6287 58.7821 ENERGY: 2160 146.8906 297.7964 286.8385 13.0064 -1986.3531 -0.5730 0.0000 0.0000 153.8366 -1088.5576 59.0496 ENERGY: 2170 141.8617 294.3531 286.6663 13.7485 -1983.7273 4.0840 0.0000 0.0000 154.3596 -1088.6542 59.2504 ENERGY: 2180 138.5844 299.8958 286.5581 13.9261 -1985.7489 7.0497 0.0000 0.0000 151.0601 -1088.6747 57.9839 ENERGY: 2190 139.3051 299.3170 287.3088 12.8043 -1982.2999 6.7507 0.0000 0.0000 148.2825 -1088.5315 56.9177 TIMING: 2200 CPU: 21.532, 0.00641985/step Wall: 21.532, 0.00641985/step, 0.00499322 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2200 136.7851 303.7117 288.8385 12.9743 -1976.1281 -0.9661 0.0000 0.0000 146.2995 -1088.4853 56.1565 ENERGY: 2210 133.0964 288.9474 288.0132 12.8888 -1966.6579 8.4322 0.0000 0.0000 146.6207 -1088.6593 56.2798 ENERGY: 2220 132.3991 294.5691 288.0757 12.4187 -1970.0227 1.2486 0.0000 0.0000 152.5307 -1088.7807 58.5484 ENERGY: 2230 137.6887 295.3487 289.9758 12.2180 -1977.0645 3.2214 0.0000 0.0000 150.0287 -1088.5832 57.5880 ENERGY: 2240 137.4388 293.9933 287.7281 13.0152 -1985.4243 9.4915 0.0000 0.0000 155.2668 -1088.4907 59.5986 ENERGY: 2250 138.2534 289.3863 285.1158 10.9393 -1980.3042 10.3917 0.0000 0.0000 157.5167 -1088.7011 60.4622 ENERGY: 2260 134.5065 294.1449 284.0678 13.3831 -1986.1977 15.1330 0.0000 0.0000 156.0873 -1088.8752 59.9136 ENERGY: 2270 133.2529 298.3206 284.4686 13.5976 -1988.6562 13.1496 0.0000 0.0000 157.1295 -1088.7373 60.3136 ENERGY: 2280 135.9061 305.9518 286.7593 13.2173 -1996.5870 15.6270 0.0000 0.0000 150.5449 -1088.5807 57.7862 ENERGY: 2290 137.2780 297.8187 286.6115 11.4498 -1998.1058 15.6807 0.0000 0.0000 160.4327 -1088.8343 61.5815 TIMING: 2300 CPU: 22.1558, 0.00623779/step Wall: 22.1558, 0.00623779/step, 0.00467834 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2300 134.4916 306.9596 288.7443 12.4962 -2005.1908 14.7207 0.0000 0.0000 158.8075 -1088.9707 60.9577 ENERGY: 2310 132.3941 306.6451 287.6788 12.2977 -1996.4654 11.4735 0.0000 0.0000 157.2339 -1088.7422 60.3537 ENERGY: 2320 136.6781 305.8459 285.2134 12.1838 -1995.5825 11.1222 0.0000 0.0000 156.0356 -1088.5035 59.8937 ENERGY: 2330 136.4022 306.4325 287.2161 11.1720 -1993.4294 8.2320 0.0000 0.0000 155.3207 -1088.6540 59.6193 ENERGY: 2340 138.8686 299.2536 288.4713 12.6204 -1990.8062 0.8615 0.0000 0.0000 161.7510 -1088.9799 62.0876 ENERGY: 2350 135.0860 304.7427 288.7871 13.2458 -1992.7829 -0.5467 0.0000 0.0000 162.5166 -1088.9513 62.3815 ENERGY: 2360 137.8074 315.9295 288.3430 11.4546 -1997.5851 -3.1670 0.0000 0.0000 158.5481 -1088.6696 60.8581 ENERGY: 2370 131.5397 314.0281 287.0200 10.7653 -1994.0744 5.6963 0.0000 0.0000 156.4147 -1088.6103 60.0393 ENERGY: 2380 135.4592 310.2980 286.9941 12.6119 -1998.3078 7.1349 0.0000 0.0000 157.0765 -1088.7332 60.2933 ENERGY: 2390 134.2953 312.1992 286.9825 12.8554 -2004.5655 11.2701 0.0000 0.0000 158.2935 -1088.6694 60.7604 TIMING: 2400 CPU: 22.7722, 0.00616419/step Wall: 22.7722, 0.00616418/step, 0.00445191 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2400 140.5388 302.1443 289.2051 11.9881 -1998.9751 7.6997 0.0000 0.0000 158.8620 -1088.5372 60.9786 ENERGY: 2410 140.8205 296.0154 293.0923 12.7158 -1999.9607 14.3634 0.0000 0.0000 154.4042 -1088.5491 59.2675 ENERGY: 2420 141.5851 302.2456 292.6760 11.6423 -2013.1191 14.1718 0.0000 0.0000 162.1512 -1088.6473 62.2412 ENERGY: 2430 135.3518 312.4288 295.4466 12.9181 -2019.2216 14.6706 0.0000 0.0000 159.7857 -1088.6201 61.3332 ENERGY: 2440 136.0100 308.7339 294.2255 13.0952 -2014.6351 9.4473 0.0000 0.0000 164.4738 -1088.6496 63.1327 ENERGY: 2450 141.1277 303.1911 296.2773 12.1518 -2009.6723 3.8518 0.0000 0.0000 164.4042 -1088.6683 63.1060 ENERGY: 2460 145.4345 305.2787 292.9800 8.4700 -2017.0764 9.8285 0.0000 0.0000 166.4643 -1088.6204 63.8967 ENERGY: 2470 148.2411 305.7192 290.7424 11.8230 -2011.9684 -0.6613 0.0000 0.0000 167.5630 -1088.5410 64.3185 ENERGY: 2480 140.3351 304.9610 292.1223 17.0959 -2008.3114 3.2908 0.0000 0.0000 162.0017 -1088.5045 62.1838 ENERGY: 2490 144.1676 311.2549 291.2831 12.8893 -2018.6632 -0.8027 0.0000 0.0000 171.2572 -1088.6138 65.7365 TIMING: 2500 CPU: 23.3887, 0.00616512/step Wall: 23.3887, 0.00616514/step, 0.00428135 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2500 145.4143 302.8832 294.6374 9.2887 -2010.0524 1.3548 0.0000 0.0000 167.8562 -1088.6179 64.4310 ENERGY: 2510 149.2086 304.2877 300.2112 10.6964 -2014.6865 -3.3554 0.0000 0.0000 165.0934 -1088.5446 63.3705 ENERGY: 2520 145.5912 292.7239 304.1691 12.6869 -2014.1159 1.6432 0.0000 0.0000 168.7710 -1088.5306 64.7822 ENERGY: 2530 143.1468 305.2787 304.0142 10.7201 -2017.4957 -2.2749 0.0000 0.0000 168.0443 -1088.5666 64.5032 ENERGY: 2540 139.7133 304.5470 301.7614 10.5909 -2015.6405 -0.8270 0.0000 0.0000 171.2320 -1088.6228 65.7268 ENERGY: 2550 140.7195 293.0497 302.0096 12.4000 -2008.2263 4.6509 0.0000 0.0000 166.7826 -1088.6140 64.0189 ENERGY: 2560 137.6128 296.5443 301.4710 14.0938 -2020.2164 9.7770 0.0000 0.0000 172.0049 -1088.7126 66.0235 ENERGY: 2570 139.0425 299.8007 300.7979 13.4681 -2025.2157 12.2695 0.0000 0.0000 171.1149 -1088.7220 65.6819 ENERGY: 2580 141.1216 304.5816 300.1400 11.4310 -2031.1872 12.7003 0.0000 0.0000 172.4737 -1088.7390 66.2034 ENERGY: 2590 138.6367 295.8616 301.4853 14.4074 -2029.5556 18.9558 0.0000 0.0000 171.4447 -1088.7642 65.8085 TIMING: 2600 CPU: 24.0011, 0.00612389/step Wall: 24.0011, 0.00612388/step, 0.00408259 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2600 136.5834 310.3106 306.1319 13.6768 -2038.2944 10.8912 0.0000 0.0000 171.9609 -1088.7396 66.0066 ENERGY: 2610 140.0139 298.6116 304.5169 12.4465 -2031.5228 12.5458 0.0000 0.0000 174.7146 -1088.6735 67.0636 ENERGY: 2620 131.3776 295.2808 307.2506 11.7855 -2019.1875 9.6459 0.0000 0.0000 175.1821 -1088.6651 67.2431 ENERGY: 2630 132.9752 303.6310 306.5927 13.3778 -2022.8727 12.4354 0.0000 0.0000 165.1390 -1088.7216 63.3880 ENERGY: 2640 136.2190 309.7859 305.1697 11.8743 -2028.8006 4.4903 0.0000 0.0000 172.4033 -1088.8580 66.1764 ENERGY: 2650 149.9412 296.3603 304.5284 12.5553 -2025.3482 4.6241 0.0000 0.0000 168.5743 -1088.7645 64.7067 ENERGY: 2660 150.1536 297.5409 304.2003 14.0070 -2028.3078 7.9604 0.0000 0.0000 165.7762 -1088.6695 63.6326 ENERGY: 2670 148.8826 305.2921 302.1855 14.2253 -2029.8135 4.0095 0.0000 0.0000 166.5364 -1088.6821 63.9244 ENERGY: 2680 143.4388 306.9020 297.0185 12.4435 -2037.0659 15.3366 0.0000 0.0000 173.2910 -1088.6353 66.5172 ENERGY: 2690 141.0426 313.5806 292.6979 12.4646 -2033.6323 16.9139 0.0000 0.0000 168.4788 -1088.4541 64.6700 TIMING: 2700 CPU: 24.629, 0.00627941/step Wall: 24.629, 0.00627942/step, 0.00401185 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2700 141.4497 306.2128 293.9081 11.7673 -2033.8404 13.6226 0.0000 0.0000 178.3022 -1088.5777 68.4407 ENERGY: 2710 149.2650 295.5977 295.4562 12.8177 -2032.8318 11.4872 0.0000 0.0000 179.4640 -1088.7440 68.8866 ENERGY: 2720 143.3203 297.8827 295.6586 13.7863 -2026.6402 11.8068 0.0000 0.0000 175.4950 -1088.6906 67.3632 ENERGY: 2730 147.8146 301.6824 297.2955 12.9900 -2033.3969 10.1404 0.0000 0.0000 174.9560 -1088.5181 67.1563 ENERGY: 2740 149.9485 311.1815 299.3040 14.5736 -2038.9731 3.3493 0.0000 0.0000 172.1354 -1088.4807 66.0736 ENERGY: 2750 131.3164 309.9679 301.5215 13.8035 -2033.9440 10.8809 0.0000 0.0000 177.7654 -1088.6885 68.2346 ENERGY: 2760 147.1663 307.8728 302.9452 13.0072 -2043.7209 14.7176 0.0000 0.0000 169.3794 -1088.6325 65.0157 ENERGY: 2770 150.1719 315.4645 304.3116 13.5616 -2051.4059 7.5928 0.0000 0.0000 171.8020 -1088.5016 65.9456 ENERGY: 2780 144.8292 319.5559 305.3050 14.1099 -2044.5832 4.1812 0.0000 0.0000 168.1105 -1088.4914 64.5286 ENERGY: 2790 139.1959 309.0699 304.2690 13.1467 -2031.7778 11.7202 0.0000 0.0000 165.7366 -1088.6395 63.6174 TIMING: 2800 CPU: 25.237, 0.00607938/step Wall: 25.2369, 0.00607937/step, 0.00371517 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2800 139.8036 310.4916 300.5380 12.0424 -2026.3301 1.8774 0.0000 0.0000 172.8948 -1088.6823 66.3651 ENERGY: 2810 142.2513 307.2855 300.2436 14.7272 -2026.0159 5.2835 0.0000 0.0000 167.7398 -1088.4850 64.3864 ENERGY: 2820 141.7122 308.8396 299.4714 13.0184 -2029.1925 3.9279 0.0000 0.0000 173.7235 -1088.4995 66.6832 ENERGY: 2830 141.0294 304.6103 300.7199 12.8816 -2032.1328 11.0126 0.0000 0.0000 173.3059 -1088.5731 66.5229 ENERGY: 2840 141.1309 310.1724 301.0713 13.4047 -2035.5584 11.9591 0.0000 0.0000 169.2435 -1088.5763 64.9635 ENERGY: 2850 146.1218 303.4838 302.2336 13.1265 -2028.9543 2.6305 0.0000 0.0000 172.7810 -1088.5770 66.3214 ENERGY: 2860 143.0217 317.6892 302.1542 13.0304 -2038.8658 2.9158 0.0000 0.0000 171.4698 -1088.5847 65.8181 ENERGY: 2870 136.7165 313.8113 302.6598 13.4860 -2036.7503 8.6006 0.0000 0.0000 172.8370 -1088.6392 66.3429 ENERGY: 2880 138.0575 315.4506 300.9840 14.6928 -2035.1111 4.4098 0.0000 0.0000 172.9063 -1088.6099 66.3695 ENERGY: 2890 143.2978 306.8872 296.8976 13.5278 -2035.9736 13.2551 0.0000 0.0000 173.5478 -1088.5603 66.6157 TIMING: 2900 CPU: 25.8541, 0.00617192/step Wall: 25.8541, 0.00617192/step, 0.00360029 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2900 137.8015 298.1551 298.7002 14.5343 -2025.9612 13.0023 0.0000 0.0000 175.1132 -1088.6546 67.2166 ENERGY: 2910 139.9065 301.3215 298.4929 14.9450 -2033.8300 9.5877 0.0000 0.0000 180.7327 -1088.8437 69.3736 ENERGY: 2920 141.6901 296.2976 297.5192 16.1408 -2026.5099 10.3775 0.0000 0.0000 175.6804 -1088.8043 67.4343 ENERGY: 2930 136.3913 292.9004 294.3544 13.6081 -2012.1412 7.1824 0.0000 0.0000 178.9906 -1088.7139 68.7049 ENERGY: 2940 135.2772 297.2342 294.4356 13.1886 -2015.8508 5.7689 0.0000 0.0000 181.1950 -1088.7512 69.5511 ENERGY: 2950 127.9782 297.9542 297.8253 15.2604 -2014.2040 3.0764 0.0000 0.0000 183.2399 -1088.8696 70.3360 ENERGY: 2960 135.5455 297.3709 298.7125 15.8855 -2026.0729 11.7414 0.0000 0.0000 177.8862 -1088.9309 68.2810 ENERGY: 2970 139.5676 294.8312 302.3897 16.4416 -2026.8848 10.5435 0.0000 0.0000 174.2507 -1088.8605 66.8855 ENERGY: 2980 144.6282 301.2591 302.0385 14.6311 -2035.5781 10.8110 0.0000 0.0000 173.5570 -1088.6531 66.6193 ENERGY: 2990 138.8564 305.5171 301.5113 16.0032 -2038.4317 15.8732 0.0000 0.0000 172.0327 -1088.6378 66.0342 WRITING COORDINATES TO DCD FILE AT STEP 3000 REASSIGNING VELOCITIES AT STEP 3000 TO 100 KELVIN. TIMING: 3000 CPU: 26.4699, 0.00615749/step Wall: 26.4699, 0.00615749/step, 0.00342083 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3000 136.0324 306.4549 300.3626 15.0702 -2040.8499 9.0330 0.0000 0.0000 262.8200 -1011.0769 100.8826 ENERGY: 3010 157.8658 324.2298 302.9596 16.9152 -2031.3333 11.0153 0.0000 0.0000 208.1866 -1010.1610 79.9117 ENERGY: 3020 168.4078 327.6969 300.3016 15.2031 -2030.1573 8.2372 0.0000 0.0000 200.9701 -1009.3405 77.1417 ENERGY: 3030 156.1749 329.4034 303.9198 19.0425 -2027.0126 7.0940 0.0000 0.0000 201.9020 -1009.4760 77.4994 ENERGY: 3040 151.5704 328.0941 300.6992 16.0695 -2027.5334 12.4840 0.0000 0.0000 208.6364 -1009.9797 80.0844 ENERGY: 3050 150.5557 324.1594 296.1038 15.1201 -2013.9839 8.8429 0.0000 0.0000 209.2781 -1009.9241 80.3307 ENERGY: 3060 155.7106 322.5656 292.6823 14.3656 -2019.4144 13.6140 0.0000 0.0000 210.9837 -1009.4925 80.9854 ENERGY: 3070 155.6801 314.9841 292.2394 18.0523 -2020.5240 12.1765 0.0000 0.0000 217.9521 -1009.4395 83.6602 ENERGY: 3080 156.1180 309.3006 298.4170 17.7680 -2028.3518 14.1982 0.0000 0.0000 222.7981 -1009.7520 85.5203 ENERGY: 3090 149.2828 336.3088 295.5827 17.2897 -2033.4081 7.3461 0.0000 0.0000 217.7914 -1009.8066 83.5985 TIMING: 3100 CPU: 27.0814, 0.00611473/step Wall: 27.0814, 0.00611473/step, 0.00322722 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3100 161.4853 330.5592 298.9337 16.0752 -2034.3647 9.4752 0.0000 0.0000 208.2975 -1009.5387 79.9543 ENERGY: 3110 161.5709 331.6555 299.6820 17.4254 -2039.0399 9.5985 0.0000 0.0000 209.7539 -1009.3537 80.5133 ENERGY: 3120 163.7351 330.9202 297.2567 16.1382 -2042.1593 11.0037 0.0000 0.0000 213.5959 -1009.5094 81.9881 ENERGY: 3130 157.0513 339.9591 297.2427 15.0036 -2042.2847 7.7165 0.0000 0.0000 215.5324 -1009.7790 82.7314 ENERGY: 3140 159.4412 334.6355 296.8230 14.7594 -2045.6513 11.1721 0.0000 0.0000 218.9035 -1009.9165 84.0254 ENERGY: 3150 153.0582 342.0416 300.1651 17.6189 -2042.4198 2.8851 0.0000 0.0000 216.8446 -1009.8061 83.2351 ENERGY: 3160 167.7234 327.6773 300.1731 16.3015 -2042.7239 8.9825 0.0000 0.0000 212.2741 -1009.5921 81.4807 ENERGY: 3170 160.3452 338.8193 302.2430 13.7176 -2046.0964 11.6713 0.0000 0.0000 209.8850 -1009.4152 80.5636 ENERGY: 3180 165.1243 346.1983 301.0979 14.6933 -2044.2556 -0.4197 0.0000 0.0000 208.2068 -1009.3546 79.9195 ENERGY: 3190 163.8984 340.6259 294.5411 16.8313 -2041.8476 0.0165 0.0000 0.0000 216.5795 -1009.3549 83.1333 TIMING: 3200 CPU: 27.7045, 0.00623108/step Wall: 27.7045, 0.00623108/step, 0.00311554 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3200 164.7286 339.4129 294.1356 13.9349 -2035.3995 -2.1866 0.0000 0.0000 215.9858 -1009.3883 82.9054 ENERGY: 3210 165.8218 328.8522 292.9743 13.1874 -2036.5247 3.0113 0.0000 0.0000 222.9964 -1009.6812 85.5964 ENERGY: 3220 162.0653 332.0286 294.7277 14.7137 -2037.1368 -1.7344 0.0000 0.0000 225.4530 -1009.8828 86.5394 ENERGY: 3230 154.8366 340.2147 291.6049 15.8341 -2036.3683 0.2871 0.0000 0.0000 223.7736 -1009.8173 85.8947 ENERGY: 3240 164.1004 317.9805 290.7924 12.9024 -2033.4261 17.1962 0.0000 0.0000 220.8106 -1009.6437 84.7574 ENERGY: 3250 155.7075 320.6579 293.7296 14.9839 -2034.2315 22.4889 0.0000 0.0000 217.0633 -1009.6005 83.3190 ENERGY: 3260 154.4738 327.1321 302.6726 15.4112 -2042.4762 15.4490 0.0000 0.0000 217.5694 -1009.7681 83.5133 ENERGY: 3270 154.9854 316.7393 303.6489 14.6689 -2041.9220 19.3060 0.0000 0.0000 222.6941 -1009.8795 85.4804 ENERGY: 3280 147.5909 323.4187 299.4214 12.4000 -2037.1031 23.3266 0.0000 0.0000 221.1738 -1009.7718 84.8968 ENERGY: 3290 160.3228 320.3312 295.6885 12.5338 -2037.4631 26.5880 0.0000 0.0000 212.3359 -1009.6628 81.5044 TIMING: 3300 CPU: 28.3182, 0.00613765/step Wall: 28.3182, 0.00613765/step, 0.00289833 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3300 151.3654 315.5601 291.2017 12.6687 -2028.4398 26.4757 0.0000 0.0000 221.3525 -1009.8156 84.9654 ENERGY: 3310 141.6562 328.0756 285.6093 15.2495 -2026.8054 22.8582 0.0000 0.0000 223.4354 -1009.9212 85.7649 ENERGY: 3320 161.3144 330.2097 295.9301 17.6820 -2039.1891 13.2431 0.0000 0.0000 211.1677 -1009.6420 81.0560 ENERGY: 3330 158.8870 337.4481 302.2415 13.2007 -2036.8911 6.7826 0.0000 0.0000 208.9812 -1009.3501 80.2167 ENERGY: 3340 162.7996 320.9340 295.4614 13.5987 -2029.4709 10.1001 0.0000 0.0000 217.0906 -1009.4865 83.3295 ENERGY: 3350 160.0156 323.9824 292.2844 13.8104 -2027.9074 -0.9784 0.0000 0.0000 228.8002 -1009.9929 87.8242 ENERGY: 3360 161.7494 337.2501 296.6926 17.8522 -2039.1217 -8.6690 0.0000 0.0000 224.1358 -1010.1105 86.0338 ENERGY: 3370 157.8066 333.2308 295.7613 16.1621 -2039.5748 3.6307 0.0000 0.0000 223.1739 -1009.8094 85.6645 ENERGY: 3380 164.3027 328.2081 289.3893 12.4589 -2041.6602 18.8831 0.0000 0.0000 218.9143 -1009.5039 84.0295 ENERGY: 3390 156.4217 345.3998 291.0202 14.0225 -2052.6005 21.4810 0.0000 0.0000 214.6840 -1009.5714 82.4057 TIMING: 3400 CPU: 28.9425, 0.00624306/step Wall: 28.9425, 0.00624306/step, 0.00277469 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3400 165.3175 332.4168 285.6880 19.3547 -2052.0063 17.5473 0.0000 0.0000 221.8571 -1009.8249 85.1591 ENERGY: 3410 158.0224 328.5636 286.9561 18.8877 -2044.1691 21.8842 0.0000 0.0000 220.1010 -1009.7541 84.4850 ENERGY: 3420 160.0147 322.4801 294.9739 12.9013 -2036.7590 16.2082 0.0000 0.0000 220.4946 -1009.6861 84.6361 ENERGY: 3430 157.1237 334.3934 298.2880 13.6013 -2034.4311 -1.0942 0.0000 0.0000 222.3402 -1009.7787 85.3445 ENERGY: 3440 155.0429 321.1053 290.1351 16.6162 -2023.7480 0.5959 0.0000 0.0000 230.3140 -1009.9386 88.4052 ENERGY: 3450 148.2523 330.0563 289.7316 19.2283 -2018.9790 -5.9400 0.0000 0.0000 227.8342 -1009.8163 87.4534 ENERGY: 3460 162.3121 328.8923 295.5690 12.7625 -2029.7929 -2.8222 0.0000 0.0000 223.5302 -1009.5490 85.8013 ENERGY: 3470 160.1773 335.1001 295.3933 11.2586 -2031.2157 2.5692 0.0000 0.0000 217.2459 -1009.4713 83.3891 ENERGY: 3480 155.9186 329.8774 295.9295 14.0872 -2026.5835 2.0212 0.0000 0.0000 219.1405 -1009.6091 84.1163 ENERGY: 3490 155.3285 331.5260 297.8279 16.4972 -2039.0849 4.7594 0.0000 0.0000 223.3808 -1009.7651 85.7440 TIMING: 3500 CPU: 29.5655, 0.00622945/step Wall: 29.5655, 0.00622945/step, 0.0025956 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3500 159.9127 334.8037 294.6874 14.2594 -2037.9480 5.5460 0.0000 0.0000 218.9098 -1009.8291 84.0278 ENERGY: 3510 154.1371 320.6722 298.6534 11.2527 -2035.7861 17.8101 0.0000 0.0000 223.3763 -1009.8842 85.7422 ENERGY: 3520 158.8087 329.0578 298.8463 14.9429 -2039.7842 16.2231 0.0000 0.0000 212.1712 -1009.7344 81.4412 ENERGY: 3530 164.6856 340.8635 294.4628 14.3513 -2042.5110 8.4849 0.0000 0.0000 210.1673 -1009.4956 80.6720 ENERGY: 3540 164.2181 326.3688 297.1862 14.8112 -2044.7611 17.6113 0.0000 0.0000 215.1436 -1009.4220 82.5821 ENERGY: 3550 154.5592 332.3012 297.1648 12.4281 -2037.7038 12.3385 0.0000 0.0000 219.3404 -1009.5716 84.1931 ENERGY: 3560 156.2012 333.5734 298.0996 14.7900 -2040.1317 8.0133 0.0000 0.0000 219.7375 -1009.7167 84.3455 ENERGY: 3570 155.2980 345.2400 294.2199 14.0659 -2047.1772 6.7284 0.0000 0.0000 221.8952 -1009.7298 85.1737 ENERGY: 3580 155.7950 331.7552 295.8327 16.2424 -2037.4874 7.1145 0.0000 0.0000 221.0812 -1009.6664 84.8612 ENERGY: 3590 163.0633 324.1178 298.4219 16.1977 -2044.1693 6.5032 0.0000 0.0000 226.0544 -1009.8109 86.7702 TIMING: 3600 CPU: 30.2118, 0.00646299/step Wall: 30.2118, 0.006463/step, 0.00251339 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3600 158.5223 329.7507 297.8541 13.8839 -2041.1745 8.9945 0.0000 0.0000 222.2340 -1009.9350 85.3038 ENERGY: 3610 158.7621 331.6502 297.8727 18.7694 -2046.0132 14.9337 0.0000 0.0000 214.1812 -1009.8438 82.2127 ENERGY: 3620 165.3762 335.2702 297.7513 17.6140 -2046.5754 9.6955 0.0000 0.0000 211.1974 -1009.6709 81.0674 ENERGY: 3630 160.1882 340.8633 291.7797 14.7771 -2043.0088 7.6795 0.0000 0.0000 218.0613 -1009.6597 83.7021 ENERGY: 3640 160.2885 345.0930 285.7738 16.4973 -2044.6118 8.9476 0.0000 0.0000 218.3047 -1009.7068 83.7955 ENERGY: 3650 155.5865 337.3172 288.3741 19.1552 -2041.9027 13.5165 0.0000 0.0000 218.1944 -1009.7589 83.7532 ENERGY: 3660 152.1800 334.8793 292.1106 18.1657 -2048.4128 18.5180 0.0000 0.0000 222.8015 -1009.7576 85.5216 ENERGY: 3670 151.5400 336.6388 294.5973 14.7103 -2050.0209 28.5244 0.0000 0.0000 214.4011 -1009.6090 82.2971 ENERGY: 3680 147.8106 320.2369 292.5688 13.6369 -2029.4173 27.9490 0.0000 0.0000 217.6413 -1009.5739 83.5409 ENERGY: 3690 147.9679 312.0109 295.4833 17.5356 -2032.0604 25.2990 0.0000 0.0000 224.0362 -1009.7275 85.9955 TIMING: 3700 CPU: 30.8592, 0.00647389/step Wall: 30.8592, 0.00647388/step, 0.00233779 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3700 154.1831 317.6051 291.0587 15.7588 -2033.6552 17.2038 0.0000 0.0000 228.0270 -1009.8187 87.5274 ENERGY: 3710 155.4828 324.3948 290.7294 15.2424 -2030.1303 14.8028 0.0000 0.0000 219.7002 -1009.7779 84.3312 ENERGY: 3720 151.9940 324.8393 292.9294 17.4399 -2040.5993 18.9256 0.0000 0.0000 224.5551 -1009.9159 86.1947 ENERGY: 3730 148.7134 328.1668 292.4383 14.2607 -2040.5699 19.4954 0.0000 0.0000 227.4597 -1010.0356 87.3096 ENERGY: 3740 160.3159 330.4297 290.6305 13.3973 -2044.8011 16.5375 0.0000 0.0000 223.5128 -1009.9773 85.7946 ENERGY: 3750 160.1971 325.1734 292.8677 14.8764 -2038.7707 12.3242 0.0000 0.0000 223.5538 -1009.7781 85.8104 ENERGY: 3760 153.5461 342.6218 292.7523 16.4144 -2042.1780 5.9208 0.0000 0.0000 221.2909 -1009.6316 84.9418 ENERGY: 3770 157.6894 348.2521 292.3670 15.5248 -2047.1755 5.6570 0.0000 0.0000 218.0602 -1009.6251 83.7017 ENERGY: 3780 158.4340 345.4483 292.7932 16.2464 -2040.1134 4.2903 0.0000 0.0000 213.2544 -1009.6469 81.8570 ENERGY: 3790 162.0105 320.5071 295.5907 16.7826 -2037.0403 14.4589 0.0000 0.0000 218.0590 -1009.6314 83.7012 TIMING: 3800 CPU: 31.5282, 0.00668983/step Wall: 31.5282, 0.00668983/step, 0.00222994 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3800 170.9820 337.0798 296.4019 16.8453 -2046.1722 3.7122 0.0000 0.0000 211.5552 -1009.5959 81.2047 ENERGY: 3810 158.7981 343.3345 296.1335 14.8822 -2052.9578 13.8423 0.0000 0.0000 216.2726 -1009.6947 83.0155 ENERGY: 3820 157.1481 331.0260 303.0848 17.7441 -2058.4799 28.6068 0.0000 0.0000 211.1749 -1009.6951 81.0588 ENERGY: 3830 155.9555 334.6525 306.0777 17.8193 -2059.7706 17.5767 0.0000 0.0000 218.0852 -1009.6037 83.7113 ENERGY: 3840 155.8890 332.9017 306.8383 17.6530 -2056.7226 23.6482 0.0000 0.0000 210.2511 -1009.5413 80.7042 ENERGY: 3850 147.2378 325.8277 305.7054 16.0349 -2052.4977 23.3590 0.0000 0.0000 224.4320 -1009.9009 86.1475 ENERGY: 3860 158.2480 318.7222 302.5100 17.9065 -2050.0658 14.5472 0.0000 0.0000 228.0180 -1010.1139 87.5240 ENERGY: 3870 150.8695 316.7653 301.3840 16.6358 -2036.2563 12.2775 0.0000 0.0000 228.3150 -1010.0092 87.6379 ENERGY: 3880 148.4059 321.6692 295.2537 13.7781 -2024.2104 6.6446 0.0000 0.0000 228.6869 -1009.7720 87.7807 ENERGY: 3890 155.3843 318.9440 294.1884 18.2609 -2020.8218 6.1479 0.0000 0.0000 218.2680 -1009.6283 83.7814 TIMING: 3900 CPU: 32.1598, 0.00631678/step Wall: 32.1598, 0.00631678/step, 0.00193013 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3900 149.0842 330.0222 293.0674 16.0348 -2031.1422 9.3962 0.0000 0.0000 223.8222 -1009.7152 85.9134 ENERGY: 3910 155.5734 331.9416 294.6225 16.7886 -2040.1723 12.3673 0.0000 0.0000 219.2032 -1009.6757 84.1404 ENERGY: 3920 158.0367 337.8629 291.7884 17.0427 -2049.4215 17.8773 0.0000 0.0000 217.1620 -1009.6515 83.3569 ENERGY: 3930 162.5734 325.3119 287.0849 18.5428 -2044.4197 21.8653 0.0000 0.0000 219.3063 -1009.7349 84.1800 ENERGY: 3940 154.7402 341.9414 286.9775 15.5679 -2045.4967 16.6392 0.0000 0.0000 219.8067 -1009.8239 84.3721 ENERGY: 3950 160.3837 332.8834 288.8455 17.0095 -2051.5872 18.6115 0.0000 0.0000 224.0324 -1009.8212 85.9941 ENERGY: 3960 158.3911 340.7100 286.1230 17.0470 -2050.2550 18.6823 0.0000 0.0000 219.5607 -1009.7408 84.2776 ENERGY: 3970 162.8177 328.8292 284.1302 15.0722 -2047.8137 20.7435 0.0000 0.0000 226.4514 -1009.7695 86.9226 ENERGY: 3980 155.7632 332.3936 285.0112 15.2672 -2040.9454 14.2907 0.0000 0.0000 228.4567 -1009.7628 87.6923 ENERGY: 3990 168.6569 328.0066 285.9110 15.1813 -2051.8791 17.5726 0.0000 0.0000 226.7834 -1009.7674 87.0500 WRITING COORDINATES TO DCD FILE AT STEP 4000 REASSIGNING VELOCITIES AT STEP 4000 TO 125 KELVIN. TIMING: 4000 CPU: 32.7969, 0.00637096/step Wall: 32.7969, 0.00637096/step, 0.00176971 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4000 158.5154 331.3108 283.9965 14.8677 -2045.0992 12.9137 0.0000 0.0000 314.2880 -929.2071 120.6384 ENERGY: 4010 178.3783 339.6287 284.5004 14.7145 -2036.0055 23.2192 0.0000 0.0000 267.1817 -928.3828 102.5568 ENERGY: 4020 179.3692 364.3806 290.1830 15.0662 -2052.9575 15.3612 0.0000 0.0000 261.2107 -927.3865 100.2648 ENERGY: 4030 184.9214 351.3570 294.6397 17.7131 -2044.2233 10.3927 0.0000 0.0000 257.9995 -927.1999 99.0322 ENERGY: 4040 163.0083 356.7608 291.9528 17.2002 -2027.0632 5.5743 0.0000 0.0000 264.8059 -927.7609 101.6448 ENERGY: 4050 161.0410 339.1403 292.8750 15.6596 -2026.1893 17.3981 0.0000 0.0000 271.9910 -928.0842 104.4028 ENERGY: 4060 172.8279 347.0879 301.0885 19.0390 -2048.7969 13.4695 0.0000 0.0000 267.5419 -927.7422 102.6950 ENERGY: 4070 189.5550 336.2882 301.7625 14.0888 -2039.4977 12.8016 0.0000 0.0000 257.7033 -927.2983 98.9185 ENERGY: 4080 167.9605 345.3814 298.3170 18.4454 -2037.4864 15.8788 0.0000 0.0000 264.1709 -927.3323 101.4011 ENERGY: 4090 180.5452 354.3550 300.2539 15.8028 -2050.6849 7.6666 0.0000 0.0000 264.5452 -927.5162 101.5448 TIMING: 4100 CPU: 33.4532, 0.00656311/step Wall: 33.4532, 0.00656311/step, 0.00164078 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4100 169.7450 360.4160 297.8238 20.3617 -2037.0020 2.5821 0.0000 0.0000 258.4348 -927.6387 99.1993 ENERGY: 4110 165.8523 357.6899 290.0875 16.6441 -2032.2182 11.4891 0.0000 0.0000 262.9272 -927.5282 100.9237 ENERGY: 4120 177.0945 354.5893 296.1815 16.4336 -2045.3356 12.9221 0.0000 0.0000 260.8144 -927.3002 100.1127 ENERGY: 4130 196.1676 340.1451 300.2739 17.1975 -2046.6900 3.0522 0.0000 0.0000 262.6028 -927.2507 100.7992 ENERGY: 4140 183.4340 343.7377 299.3926 16.2473 -2041.2113 11.8735 0.0000 0.0000 259.1803 -927.3458 99.4855 ENERGY: 4150 183.3034 350.6786 299.6943 16.0546 -2052.8277 3.5206 0.0000 0.0000 271.9886 -927.5876 104.4019 ENERGY: 4160 191.9842 350.4105 303.9735 18.8257 -2057.5399 2.6881 0.0000 0.0000 262.3191 -927.3389 100.6903 ENERGY: 4170 183.9274 347.5793 302.7157 15.9347 -2040.8507 7.1797 0.0000 0.0000 256.6508 -926.8633 98.5145 ENERGY: 4180 193.5828 346.5856 299.2977 15.5284 -2036.0846 1.9320 0.0000 0.0000 252.3671 -926.7911 96.8702 ENERGY: 4190 193.3052 352.0357 302.2228 14.2867 -2052.9025 5.0690 0.0000 0.0000 258.8648 -927.1183 99.3644 Info: Load balance cycle 3 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 1012=11.14 dCurOverload=11.1345 max=0.437268 avg=0.0392714 Info: Refinement at overLoad=1.02 Info: min = 1.11818e-05 processor 145 Info: max = 0.391829 processor 255 Info: total = 10.0535 average = 0.0392714 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=11.14 Info: min = 1.11818e-05 processor 145 Info: max = 0.391829 processor 255 Info: total = 10.0535 average = 0.0392714 Info: Testing curOverload 506=6.08 [min,max]=0, 1012 Info: Refinement at overLoad=6.08 Info: min = 1.11818e-05 processor 145 Info: max = 0.390335 processor 254 Info: total = 10.0535 average = 0.0392714 Info: Refine: No solution found for overLoad = 6.08 Info: Testing curOverload 759=8.61 [min,max]=506, 1012 Info: Refinement at overLoad=8.61 Info: min = 1.11818e-05 processor 145 Info: max = 0.390335 processor 254 Info: total = 10.0535 average = 0.0392714 Info: Refine: No solution found for overLoad = 8.61 Info: Testing curOverload 885=9.87 [min,max]=759, 1012 Info: Refinement at overLoad=9.87 Info: min = 1.11818e-05 processor 145 Info: max = 0.380975 processor 1 Info: total = 10.0535 average = 0.0392714 Info: Testing curOverload 822=9.24 [min,max]=759, 885 Info: Refinement at overLoad=9.24 Info: min = 1.11818e-05 processor 145 Info: max = 0.377395 processor 243 Info: total = 10.0535 average = 0.0392714 Info: Refine: No solution found for overLoad = 9.24 Info: Testing curOverload 853=9.55 [min,max]=822, 885 Info: Refinement at overLoad=9.55 Info: min = 1.11818e-05 processor 145 Info: max = 0.377395 processor 243 Info: total = 10.0535 average = 0.0392714 Info: Refine: No solution found for overLoad = 9.55 Info: Testing curOverload 869=9.71 [min,max]=853, 885 Info: Refinement at overLoad=9.71 Info: min = 1.11818e-05 processor 145 Info: max = 0.377395 processor 243 Info: total = 10.0535 average = 0.0392714 Info: Testing curOverload 861=9.63 [min,max]=853, 869 Info: Refinement at overLoad=9.63 Info: min = 1.11818e-05 processor 145 Info: max = 0.377395 processor 243 Info: total = 10.0535 average = 0.0392714 Info: Testing curOverload 857=9.59 [min,max]=853, 861 Info: Refinement at overLoad=9.59 Info: min = 1.11818e-05 processor 145 Info: max = 0.377395 processor 243 Info: total = 10.0535 average = 0.0392714 Info: Refine: No solution found for overLoad = 9.59 Info: Testing curOverload 859=9.61 [min,max]=857, 861 Info: Refinement at overLoad=9.61 Info: min = 1.11818e-05 processor 145 Info: max = 0.377395 processor 243 Info: total = 10.0535 average = 0.0392714 Info: Testing curOverload 858=9.6 [min,max]=857, 859 Info: Refinement at overLoad=9.6 Info: min = 1.11818e-05 processor 145 Info: max = 0.377395 processor 243 Info: total = 10.0535 average = 0.0392714 Info: Refine: No solution found for overLoad = 9.6 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 4 has NO moveable computes. Info: Warning: Processor 5 has NO moveable computes. Info: Warning: Processor 12 has NO moveable computes. Info: Warning: Processor 15 has NO moveable computes. Info: Warning: Processor 16 has NO moveable computes. Info: Warning: Processor 17 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 25 has NO moveable computes. Info: Warning: Processor 26 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 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 47 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 55 has NO moveable computes. Info: Warning: Processor 56 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 62 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 74 has NO moveable computes. Info: Warning: Processor 75 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 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 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 98 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 109 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 115 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 120 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: Warning: Processor 126 has NO moveable computes. Info: Warning: Processor 127 has NO moveable computes. Info: Warning: Processor 128 has NO moveable computes. Info: Warning: Processor 129 has NO moveable computes. Info: Warning: Processor 130 has NO moveable computes. Info: Warning: Processor 131 has NO moveable computes. Info: Warning: Processor 132 has NO moveable computes. Info: Warning: Processor 133 has NO moveable computes. Info: Warning: Processor 134 has NO moveable computes. Info: Warning: Processor 135 has NO moveable computes. Info: Warning: Processor 136 has NO moveable computes. Info: Warning: Processor 137 has NO moveable computes. Info: Warning: Processor 138 has NO moveable computes. Info: Warning: Processor 139 has NO moveable computes. Info: Warning: Processor 140 has NO moveable computes. Info: Warning: Processor 141 has NO moveable computes. Info: Warning: Processor 142 has NO moveable computes. Info: Warning: Processor 143 has NO moveable computes. Info: Warning: Processor 144 has NO moveable computes. Info: Warning: Processor 145 has NO moveable computes. Info: Warning: Processor 146 has NO moveable computes. Info: Warning: Processor 147 has NO moveable computes. Info: Warning: Processor 148 has NO moveable computes. Info: Warning: Processor 149 has NO moveable computes. Info: Warning: Processor 150 has NO moveable computes. Info: Warning: Processor 151 has NO moveable computes. Info: Warning: Processor 152 has NO moveable computes. Info: Warning: Processor 153 has NO moveable computes. Info: Warning: Processor 154 has NO moveable computes. Info: Warning: Processor 155 has NO moveable computes. Info: Warning: Processor 156 has NO moveable computes. Info: Warning: Processor 157 has NO moveable computes. Info: Warning: Processor 158 has NO moveable computes. Info: Warning: Processor 159 has NO moveable computes. Info: Warning: Processor 160 has NO moveable computes. Info: Warning: Processor 161 has NO moveable computes. Info: Warning: Processor 162 has NO moveable computes. Info: Warning: Processor 163 has NO moveable computes. Info: Warning: Processor 164 has NO moveable computes. Info: Warning: Processor 165 has NO moveable computes. Info: Warning: Processor 166 has NO moveable computes. Info: Warning: Processor 167 has NO moveable computes. Info: Warning: Processor 168 has NO moveable computes. Info: Warning: Processor 169 has NO moveable computes. Info: Warning: Processor 170 has NO moveable computes. Info: Warning: Processor 171 has NO moveable computes. Info: Warning: Processor 173 has NO moveable computes. Info: Warning: Processor 174 has NO moveable computes. Info: Warning: Processor 175 has NO moveable computes. Info: Warning: Processor 176 has NO moveable computes. Info: Warning: Processor 177 has NO moveable computes. Info: Warning: Processor 178 has NO moveable computes. Info: Warning: Processor 179 has NO moveable computes. Info: Warning: Processor 182 has NO moveable computes. Info: Warning: Processor 183 has NO moveable computes. Info: Warning: Processor 184 has NO moveable computes. Info: Warning: Processor 185 has NO moveable computes. Info: Warning: Processor 186 has NO moveable computes. Info: Warning: Processor 187 has NO moveable computes. Info: Warning: Processor 188 has NO moveable computes. Info: Warning: Processor 189 has NO moveable computes. Info: Warning: Processor 190 has NO moveable computes. Info: Warning: Processor 191 has NO moveable computes. Info: Warning: Processor 193 has NO moveable computes. Info: Warning: Processor 194 has NO moveable computes. Info: Warning: Processor 196 has NO moveable computes. Info: Warning: Processor 197 has NO moveable computes. Info: Warning: Processor 199 has NO moveable computes. Info: Warning: Processor 200 has NO moveable computes. Info: Warning: Processor 201 has NO moveable computes. Info: Warning: Processor 202 has NO moveable computes. Info: Warning: Processor 203 has NO moveable computes. Info: Warning: Processor 204 has NO moveable computes. Info: Warning: Processor 205 has NO moveable computes. Info: Warning: Processor 206 has NO moveable computes. Info: Warning: Processor 207 has NO moveable computes. Info: Warning: Processor 208 has NO moveable computes. Info: Warning: Processor 209 has NO moveable computes. Info: Warning: Processor 210 has NO moveable computes. Info: Warning: Processor 211 has NO moveable computes. Info: Warning: Processor 212 has NO moveable computes. Info: Warning: Processor 213 has NO moveable computes. Info: Warning: Processor 214 has NO moveable computes. Info: Warning: Processor 216 has NO moveable computes. Info: Warning: Processor 217 has NO moveable computes. Info: Warning: Processor 218 has NO moveable computes. Info: Warning: Processor 219 has NO moveable computes. Info: Warning: Processor 222 has NO moveable computes. Info: Warning: Processor 223 has NO moveable computes. Info: Warning: Processor 224 has NO moveable computes. Info: Warning: Processor 225 has NO moveable computes. Info: Warning: Processor 226 has NO moveable computes. Info: Warning: Processor 227 has NO moveable computes. Info: Warning: Processor 228 has NO moveable computes. Info: Warning: Processor 229 has NO moveable computes. Info: Warning: Processor 230 has NO moveable computes. Info: Warning: Processor 231 has NO moveable computes. Info: Warning: Processor 232 has NO moveable computes. Info: Warning: Processor 233 has NO moveable computes. Info: Warning: Processor 234 has NO moveable computes. Info: Warning: Processor 235 has NO moveable computes. Info: Warning: Processor 236 has NO moveable computes. Info: Warning: Processor 237 has NO moveable computes. Info: Warning: Processor 238 has NO moveable computes. Info: Warning: Processor 239 has NO moveable computes. Info: Warning: Processor 242 has NO moveable computes. Info: Warning: Processor 254 has NO moveable computes. TIMING: 4200 CPU: 34.1586, 0.00705373/step Wall: 34.1586, 0.00705374/step, 0.0015675 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4200 186.1201 348.8296 307.5982 15.4807 -2044.6221 -2.1863 0.0000 0.0000 261.3209 -927.4589 100.3071 ENERGY: 4210 184.2332 346.5088 302.6226 14.1566 -2039.9234 0.3224 0.0000 0.0000 264.5193 -927.5605 101.5348 ENERGY: 4220 193.6799 358.8871 299.1388 14.0158 -2050.8056 1.2945 0.0000 0.0000 256.5138 -927.2757 98.4620 ENERGY: 4230 190.1716 352.0890 298.8675 17.1914 -2048.0281 5.1815 0.0000 0.0000 257.4255 -927.1016 98.8119 ENERGY: 4240 189.5165 345.6557 294.2974 14.7526 -2041.5903 5.2175 0.0000 0.0000 264.8202 -927.3305 101.6503 ENERGY: 4250 185.1137 349.5349 297.9563 15.8192 -2044.5074 10.3363 0.0000 0.0000 258.2004 -927.5467 99.1093 ENERGY: 4260 174.5386 349.3885 294.8911 13.6860 -2046.0666 17.7757 0.0000 0.0000 268.3337 -927.4531 102.9990 ENERGY: 4270 178.8158 346.0333 292.5922 18.0732 -2043.9242 17.9695 0.0000 0.0000 263.2187 -927.2217 101.0356 ENERGY: 4280 179.0580 339.7114 290.5760 17.6349 -2040.7832 24.9965 0.0000 0.0000 261.5084 -927.2980 100.3791 ENERGY: 4290 174.5203 355.9633 294.7234 15.8388 -2047.5336 19.8975 0.0000 0.0000 258.9454 -927.6449 99.3953 TIMING: 4300 CPU: 34.7899, 0.00631257/step Wall: 34.7899, 0.00631257/step, 0.00122744 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4300 172.5513 343.4122 298.2848 17.8715 -2045.8896 14.3307 0.0000 0.0000 271.4650 -927.9740 104.2009 ENERGY: 4310 175.1167 336.3113 300.5396 19.5960 -2043.9597 14.5372 0.0000 0.0000 270.1529 -927.7061 103.6973 ENERGY: 4320 175.6768 341.8139 296.5651 14.7262 -2040.5340 16.5327 0.0000 0.0000 267.8689 -927.3504 102.8206 ENERGY: 4330 184.2126 354.1470 299.4627 15.1837 -2051.9359 13.2687 0.0000 0.0000 258.4626 -927.1987 99.2100 ENERGY: 4340 179.8420 348.1945 306.8949 15.7514 -2056.7884 10.6679 0.0000 0.0000 267.8677 -927.5701 102.8201 ENERGY: 4350 175.9267 351.0291 304.7883 17.9141 -2058.4897 10.2370 0.0000 0.0000 270.7228 -927.8717 103.9160 ENERGY: 4360 182.8676 356.5556 295.3558 17.1307 -2048.1308 0.5326 0.0000 0.0000 267.9138 -927.7747 102.8378 ENERGY: 4370 179.7090 351.8916 297.9485 16.5435 -2041.8871 3.1363 0.0000 0.0000 265.1439 -927.5143 101.7746 ENERGY: 4380 182.5146 355.9215 298.6445 15.5114 -2052.7805 4.9470 0.0000 0.0000 267.8409 -927.4005 102.8098 ENERGY: 4390 177.0353 363.0755 298.9804 18.3613 -2056.7149 13.0096 0.0000 0.0000 258.8227 -927.4301 99.3482 TIMING: 4400 CPU: 35.386, 0.00596117/step Wall: 35.386, 0.00596116/step, 0.000993527 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4400 172.5141 365.7533 298.5311 18.5554 -2059.8546 12.8032 0.0000 0.0000 264.0807 -927.6168 101.3665 ENERGY: 4410 183.3464 343.1711 298.8589 17.9548 -2059.5135 23.5688 0.0000 0.0000 265.0575 -927.5560 101.7414 ENERGY: 4420 187.9572 338.3327 295.9408 16.0681 -2048.0806 22.4429 0.0000 0.0000 260.0516 -927.2874 99.8199 ENERGY: 4430 173.2993 353.6947 297.1344 17.7307 -2051.4321 10.4391 0.0000 0.0000 271.8035 -927.3304 104.3308 ENERGY: 4440 183.3770 337.1943 301.1955 16.5370 -2057.9675 19.0394 0.0000 0.0000 273.0591 -927.5652 104.8128 ENERGY: 4450 179.8902 360.4723 302.0987 15.2826 -2057.3860 6.9354 0.0000 0.0000 265.0562 -927.6506 101.7409 ENERGY: 4460 184.8794 330.1000 299.0686 16.8319 -2053.0848 25.2655 0.0000 0.0000 269.5229 -927.4164 103.4554 ENERGY: 4470 191.7141 360.6431 296.4204 17.5102 -2063.2129 12.1259 0.0000 0.0000 257.8474 -926.9519 98.9738 ENERGY: 4480 196.4875 341.9017 297.6520 16.7694 -2063.3735 16.5937 0.0000 0.0000 266.9176 -927.0516 102.4554 ENERGY: 4490 178.4092 351.8898 299.3715 17.8615 -2064.1935 23.8292 0.0000 0.0000 265.4717 -927.3606 101.9004 TIMING: 4500 CPU: 35.9957, 0.00609748/step Wall: 35.9957, 0.00609748/step, 0.000846872 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4500 181.3160 354.5524 295.9087 16.5986 -2058.1930 13.3633 0.0000 0.0000 268.8559 -927.5981 103.1994 ENERGY: 4510 176.4477 347.3072 299.4651 19.0188 -2053.0527 9.7447 0.0000 0.0000 273.4807 -927.5885 104.9746 ENERGY: 4520 179.3791 347.0912 297.3743 16.3287 -2046.6023 16.0202 0.0000 0.0000 263.0889 -927.3198 100.9858 ENERGY: 4530 179.2597 351.6699 303.7989 16.8233 -2051.3023 15.3320 0.0000 0.0000 257.2488 -927.1697 98.7441 ENERGY: 4540 188.3189 332.2009 302.9309 16.7698 -2046.8348 11.3017 0.0000 0.0000 268.0223 -927.2903 102.8795 ENERGY: 4550 159.7382 351.5888 307.4270 19.6687 -2048.1845 15.0033 0.0000 0.0000 267.2722 -927.4862 102.5915 ENERGY: 4560 181.2086 339.4278 305.6007 18.0903 -2059.2531 12.7923 0.0000 0.0000 274.5250 -927.6083 105.3755 ENERGY: 4570 182.2832 354.9699 307.5385 16.2306 -2061.0822 6.2202 0.0000 0.0000 266.4920 -927.3478 102.2920 ENERGY: 4580 191.6827 348.4820 309.7290 16.6965 -2062.0166 16.9045 0.0000 0.0000 251.3685 -927.1534 96.4869 ENERGY: 4590 178.5156 346.4056 310.2328 19.1258 -2065.2027 12.4675 0.0000 0.0000 270.9110 -927.5444 103.9883 TIMING: 4600 CPU: 36.6046, 0.006089/step Wall: 36.6046, 0.006089/step, 0.000676556 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4600 185.4557 359.7739 306.8350 20.6452 -2071.9243 5.5101 0.0000 0.0000 266.0658 -927.6387 102.1284 ENERGY: 4610 186.2303 357.0990 305.0202 17.1889 -2066.7058 6.4339 0.0000 0.0000 267.2683 -927.4652 102.5900 ENERGY: 4620 192.7203 351.4158 306.1910 14.1902 -2052.8662 -2.5943 0.0000 0.0000 263.7887 -927.1545 101.2544 ENERGY: 4630 180.8094 352.9961 304.4779 16.6360 -2046.8518 4.4473 0.0000 0.0000 260.3215 -927.1636 99.9235 ENERGY: 4640 174.0332 348.7160 300.2616 17.9799 -2043.4334 4.1337 0.0000 0.0000 270.7453 -927.5636 103.9247 ENERGY: 4650 171.5667 341.0288 303.0175 17.4280 -2040.8651 4.4182 0.0000 0.0000 275.6093 -927.7966 105.7917 ENERGY: 4660 171.5213 350.9609 305.7364 17.4503 -2046.0384 2.3346 0.0000 0.0000 270.3763 -927.6587 103.7830 ENERGY: 4670 176.6678 340.8652 301.6723 16.6705 -2052.4674 19.3458 0.0000 0.0000 269.6570 -927.5888 103.5069 ENERGY: 4680 174.3385 356.0224 301.3607 17.1584 -2059.6611 18.1617 0.0000 0.0000 265.0442 -927.5753 101.7363 ENERGY: 4690 178.5323 349.9912 295.2128 19.9880 -2053.5855 11.2210 0.0000 0.0000 271.1712 -927.4691 104.0881 TIMING: 4700 CPU: 37.2439, 0.00639253/step Wall: 37.2439, 0.00639253/step, 0.000532711 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4700 184.3014 356.8335 295.6721 17.4156 -2053.9417 5.8822 0.0000 0.0000 266.5217 -927.3151 102.3035 ENERGY: 4710 188.8219 351.6899 295.5917 15.7437 -2056.5007 9.6653 0.0000 0.0000 267.5615 -927.4268 102.7026 ENERGY: 4720 184.5294 355.4386 297.6117 16.8537 -2057.3498 5.7392 0.0000 0.0000 269.6806 -927.4965 103.5160 ENERGY: 4730 193.9574 343.0910 296.7140 20.3914 -2052.4088 4.6615 0.0000 0.0000 266.2586 -927.3349 102.2024 ENERGY: 4740 186.2436 356.1525 290.8393 18.5490 -2049.3466 7.6523 0.0000 0.0000 262.6985 -927.2114 100.8359 ENERGY: 4750 182.4217 367.5444 295.5274 13.9878 -2063.3727 13.2505 0.0000 0.0000 263.2939 -927.3469 101.0645 ENERGY: 4760 186.5420 341.0465 299.0768 16.3811 -2052.6166 12.6313 0.0000 0.0000 269.4309 -927.5080 103.4201 ENERGY: 4770 184.1144 355.3380 296.5316 19.1401 -2045.2061 -0.3041 0.0000 0.0000 262.9608 -927.4253 100.9366 ENERGY: 4780 181.4778 349.1944 295.4369 17.9289 -2039.7897 2.2041 0.0000 0.0000 266.1574 -927.3902 102.1636 ENERGY: 4790 179.6275 358.8733 294.9718 17.1303 -2042.9887 -0.5313 0.0000 0.0000 265.4508 -927.4662 101.8924 TIMING: 4800 CPU: 37.8648, 0.00620911/step Wall: 37.8648, 0.00620911/step, 0.000344951 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4800 180.4612 346.6428 300.3923 17.0056 -2040.2297 -1.9182 0.0000 0.0000 269.9554 -927.6906 103.6215 ENERGY: 4810 181.1906 352.7107 302.1635 18.6169 -2044.0803 -5.0133 0.0000 0.0000 266.8597 -927.5522 102.4332 ENERGY: 4820 194.3492 348.1772 300.6149 18.8199 -2053.3027 7.0408 0.0000 0.0000 257.1547 -927.1460 98.7080 ENERGY: 4830 196.8068 357.8030 301.7469 19.3968 -2064.1969 7.2452 0.0000 0.0000 254.0887 -927.1096 97.5311 ENERGY: 4840 182.2242 343.0568 303.6199 19.3236 -2053.7296 12.2187 0.0000 0.0000 265.8261 -927.4604 102.0364 ENERGY: 4850 178.1682 353.4905 301.9374 16.2742 -2061.0932 12.8278 0.0000 0.0000 270.7313 -927.6637 103.9193 ENERGY: 4860 189.9167 340.9908 300.9927 16.9513 -2051.9462 6.6644 0.0000 0.0000 268.9126 -927.5176 103.2212 ENERGY: 4870 189.0560 348.1055 298.4912 21.7747 -2047.5978 -1.1374 0.0000 0.0000 263.9936 -927.3143 101.3330 ENERGY: 4880 190.0284 345.3030 293.1431 17.5765 -2045.5883 3.3696 0.0000 0.0000 268.6552 -927.5124 103.1224 ENERGY: 4890 190.0776 355.0365 297.3507 14.0480 -2047.5278 -3.9193 0.0000 0.0000 267.2671 -927.6673 102.5896 TIMING: 4900 CPU: 38.4899, 0.00625078/step Wall: 38.4899, 0.00625078/step, 0.000173633 hours remaining, 109567 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4900 178.7597 347.9786 298.6508 15.6681 -2034.1186 1.3999 0.0000 0.0000 264.0849 -927.5766 101.3681 ENERGY: 4910 180.3897 349.6070 296.4945 17.4203 -2033.9608 -2.7537 0.0000 0.0000 265.3689 -927.4341 101.8609 ENERGY: 4920 188.2676 347.7709 300.5402 18.4384 -2051.8692 3.8047 0.0000 0.0000 265.7183 -927.3292 101.9951 ENERGY: 4930 182.3393 346.6628 299.6578 15.3593 -2051.4932 8.3023 0.0000 0.0000 271.7188 -927.4530 104.2983 ENERGY: 4940 177.9099 342.4375 302.6526 18.3159 -2054.8107 14.9822 0.0000 0.0000 270.9165 -927.5960 103.9904 ENERGY: 4950 188.8440 345.5167 300.5457 16.6509 -2058.0602 8.3088 0.0000 0.0000 270.5803 -927.6138 103.8613 ENERGY: 4960 185.7545 357.5967 307.6189 18.1310 -2069.8512 6.5882 0.0000 0.0000 266.6217 -927.5401 102.3418 ENERGY: 4970 185.0780 337.5773 304.7292 16.2356 -2064.6233 21.8434 0.0000 0.0000 271.7339 -927.4259 104.3041 ENERGY: 4980 185.5847 350.6899 303.0215 14.1115 -2073.2598 23.5146 0.0000 0.0000 268.9255 -927.4121 103.2261 ENERGY: 4990 168.7454 344.3891 303.5729 19.8695 -2067.4021 32.8122 0.0000 0.0000 270.4349 -927.5781 103.8055 REASSIGNING VELOCITIES AT STEP 5000 TO 150 KELVIN. TIMING: 5000 CPU: 39.0817, 0.00591811/step Wall: 39.0817, 0.00591812/step, 0 hours remaining, 109575 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 5000 165.6874 348.9198 302.2863 17.0448 -2057.0080 18.5512 0.0000 0.0000 393.6062 -810.9123 151.0844 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: 39.138229 CPUTime: 39.138260 Memory: 109575 kB