Started VMI on node cn396(11)IInfo: Removing unused proxy 0 on Pe(52). Info: Removing unused proxy 1 on Pe(52). evices/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 cn391(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 64 cn391 jphillip Info: Running on 64 processors. Info: 61855 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 992897576 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 62087 kB of memory in use. Info: Entering startup phase 1 with 62087 kB of memory in use. Info: Entering startup phase 2 with 62903 kB of memory in use. Info: Entering startup phase 3 with 62903 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 62903 kB of memory in use. Info: Entering startup phase 5 with 62903 kB of memory in use. Info: Entering startup phase 6 with 62903 kB of memory in use. Info: Entering startup phase 7 with 62903 kB of memory in use. Warning: NONZERO IMPRECISION IN COULOMB TABLE: 3.30872e-24 0 Info: Entering startup phase 8 with 63127 kB of memory in use. Info: Finished startup with 63279 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 67.3910 -1227.5562 25.8678 ENERGY: 10 99.7195 249.1354 269.4827 10.3670 -1887.2901 -9.9120 0.0000 0.0000 41.4296 -1227.0679 15.9026 ENERGY: 20 107.2741 248.8309 268.4205 8.9013 -1888.9983 -9.0418 0.0000 0.0000 37.9702 -1226.6430 14.5747 ENERGY: 30 107.0128 245.3857 267.6348 8.3555 -1884.8409 -10.5688 0.0000 0.0000 40.2460 -1226.7748 15.4483 ENERGY: 40 97.8181 245.4934 267.1251 8.2836 -1879.2701 -11.1953 0.0000 0.0000 44.6472 -1227.0979 17.1377 ENERGY: 50 100.0679 248.9962 266.3385 9.2504 -1882.2260 -13.7983 0.0000 0.0000 44.3462 -1227.0251 17.0221 ENERGY: 60 105.7254 247.3969 265.4140 9.0876 -1878.5745 -15.9979 0.0000 0.0000 40.2232 -1226.7253 15.4396 ENERGY: 70 104.8848 244.7164 264.8021 8.3242 -1874.6965 -15.9647 0.0000 0.0000 41.1807 -1226.7529 15.8071 ENERGY: 80 100.4546 250.4253 263.9330 8.1953 -1879.8426 -15.9158 0.0000 0.0000 45.7353 -1227.0149 17.5553 ENERGY: 90 103.3312 246.9761 263.8853 9.0571 -1881.1949 -15.4525 0.0000 0.0000 46.3844 -1227.0133 17.8045 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 1778=18.8 dCurOverload=18.797 max=2.39963 avg=0.12766 Info: Refinement at overLoad=1.02 Info: min = 0.00010848 processor 12 Info: max = 2.39963 processor 63 Info: total = 8.17026 average = 0.12766 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=18.8 Info: min = 0.00010848 processor 12 Info: max = 2.39963 processor 63 Info: total = 8.17026 average = 0.12766 Info: Testing curOverload 889=9.91 [min,max]=0, 1778 Info: Refinement at overLoad=9.91 Info: min = 0.00010848 processor 12 Info: max = 1.25552 processor 63 Info: total = 8.17026 average = 0.12766 Info: Testing curOverload 444=5.46 [min,max]=0, 889 Info: Refinement at overLoad=5.46 Info: min = 0.00010848 processor 12 Info: max = 0.648414 processor 63 Info: total = 8.17026 average = 0.12766 Info: Testing curOverload 222=3.24 [min,max]=0, 444 Info: Refinement at overLoad=3.24 Info: min = 0.00010848 processor 12 Info: max = 0.395859 processor 17 Info: total = 8.17026 average = 0.12766 Info: Testing curOverload 111=2.13 [min,max]=0, 222 Info: Refinement at overLoad=2.13 Info: min = 0.00010848 processor 12 Info: max = 0.368127 processor 17 Info: total = 8.17026 average = 0.12766 Info: Refine: No solution found for overLoad = 2.13 Info: Testing curOverload 166=2.68 [min,max]=111, 222 Info: Refinement at overLoad=2.68 Info: min = 0.00010848 processor 12 Info: max = 0.368127 processor 17 Info: total = 8.17026 average = 0.12766 Info: Refine: No solution found for overLoad = 2.68 Info: Testing curOverload 194=2.96 [min,max]=166, 222 Info: Refinement at overLoad=2.96 Info: min = 0.00010848 processor 12 Info: max = 0.368127 processor 17 Info: total = 8.17026 average = 0.12766 Info: Testing curOverload 180=2.82 [min,max]=166, 194 Info: Refinement at overLoad=2.82 Info: min = 0.00010848 processor 12 Info: max = 0.368127 processor 17 Info: total = 8.17026 average = 0.12766 Info: Refine: No solution found for overLoad = 2.82 Info: Testing curOverload 187=2.89 [min,max]=180, 194 Info: Refinement at overLoad=2.89 Info: min = 0.00010848 processor 12 Info: max = 0.368127 processor 17 Info: total = 8.17026 average = 0.12766 Info: Testing curOverload 183=2.85 [min,max]=180, 187 Info: Refinement at overLoad=2.85 Info: min = 0.00010848 processor 12 Info: max = 0.368127 processor 17 Info: total = 8.17026 average = 0.12766 Info: Refine: No solution found for overLoad = 2.85 Info: Testing curOverload 185=2.87 [min,max]=183, 187 Info: Refinement at overLoad=2.87 Info: min = 0.00010848 processor 12 Info: max = 0.368127 processor 17 Info: total = 8.17026 average = 0.12766 Info: Refine: No solution found for overLoad = 2.87 Info: Testing curOverload 186=2.88 [min,max]=185, 187 Info: Refinement at overLoad=2.88 Info: min = 0.00010848 processor 12 Info: max = 0.368127 processor 17 Info: total = 8.17026 average = 0.12766 Info: Refine: No solution found for overLoad = 2.88 Alg7 finish time: 0.005397. Info: Warning: Processor 5 has NO moveable computes. Info: Warning: Processor 9 has NO moveable computes. Info: Warning: Processor 11 has NO moveable computes. Info: Warning: Processor 12 has NO moveable computes. Info: Warning: Processor 15 has NO moveable computes. Info: Warning: Processor 18 has NO moveable computes. Info: Warning: Processor 21 has NO moveable computes. Info: Warning: Processor 25 has NO moveable computes. Info: Warning: Processor 29 has NO moveable computes. Info: Warning: Processor 31 has NO moveable computes. Info: Warning: Processor 33 has NO moveable computes. Info: Warning: Processor 37 has NO moveable computes. Info: Warning: Processor 39 has NO moveable computes. Info: Warning: Processor 41 has NO moveable computes. Info: Warning: Processor 43 has NO moveable computes. Info: Warning: Processor 44 has NO moveable computes. Info: Warning: Processor 46 has NO moveable computes. Info: Warning: Processor 47 has NO moveable computes. Info: Warning: Processor 49 has NO moveable computes. Info: Warning: Processor 50 has NO moveable computes. Info: Warning: Processor 53 has NO moveable computes. Info: Warning: Processor 54 has NO moveable computes. Info: Warning: Processor 56 has NO moveable computes. Info: Warning: Processor 59 has NO moveable computes. Info: Initial time: 64 CPUs 0.0193606 s/step 0.224081 days/ns 63279 kB memory TIMING: 100 CPU: 8.07143, 0.0195907/step Wall: 8.07143, 0.0195907/step, 0.0266652 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 100 104.2433 244.1024 264.3052 10.0894 -1878.6384 -13.4821 0.0000 0.0000 42.6265 -1226.7537 16.3621 ENERGY: 110 105.1268 245.3298 263.5714 8.3059 -1880.4320 -9.7668 0.0000 0.0000 41.2037 -1226.6611 15.8159 ENERGY: 120 103.7637 250.4834 263.3549 7.3687 -1882.5026 -13.5460 0.0000 0.0000 44.2516 -1226.8262 16.9858 ENERGY: 130 103.4927 248.0789 262.8217 7.8784 -1880.8656 -14.4191 0.0000 0.0000 46.0901 -1226.9229 17.6915 ENERGY: 140 102.7242 242.9012 264.2550 9.8434 -1878.4617 -14.0124 0.0000 0.0000 45.9088 -1226.8416 17.6219 ENERGY: 150 104.2276 241.7115 265.3155 9.3526 -1879.9453 -13.4977 0.0000 0.0000 46.0740 -1226.7618 17.6854 ENERGY: 160 103.4123 246.5933 263.9122 7.2957 -1881.1387 -13.5637 0.0000 0.0000 46.7115 -1226.7774 17.9301 ENERGY: 170 99.9800 237.1093 264.5675 7.9276 -1876.0451 -7.7958 0.0000 0.0000 47.4647 -1226.7917 18.2192 ENERGY: 180 99.9153 247.1587 264.4398 9.6837 -1885.4068 -9.1948 0.0000 0.0000 46.6644 -1226.7397 17.9120 ENERGY: 190 106.0326 245.7603 262.4493 9.4278 -1889.8062 -9.0852 0.0000 0.0000 48.5053 -1226.7160 18.6186 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 227=3.29 dCurOverload=3.28294 max=0.492924 avg=0.150147 Info: Refinement at overLoad=1.02 Info: min = 1.88589e-05 processor 54 Info: max = 0.46277 processor 1 Info: total = 9.60942 average = 0.150147 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=3.29 Info: min = 1.88589e-05 processor 54 Info: max = 0.46277 processor 1 Info: total = 9.60942 average = 0.150147 Info: Testing curOverload 113=2.15 [min,max]=0, 227 Info: Refinement at overLoad=2.15 Info: min = 1.88589e-05 processor 54 Info: max = 0.320311 processor 63 Info: total = 9.60942 average = 0.150147 Info: Testing curOverload 56=1.58 [min,max]=0, 113 Info: Refinement at overLoad=1.58 Info: min = 1.88589e-05 processor 54 Info: max = 0.315172 processor 17 Info: total = 9.60942 average = 0.150147 Info: Refine: No solution found for overLoad = 1.58 Info: Testing curOverload 84=1.86 [min,max]=56, 113 Info: Refinement at overLoad=1.86 Info: min = 1.88589e-05 processor 54 Info: max = 0.315172 processor 17 Info: total = 9.60942 average = 0.150147 Info: Refine: No solution found for overLoad = 1.86 Info: Testing curOverload 98=2 [min,max]=84, 113 Info: Refinement at overLoad=2 Info: min = 1.88589e-05 processor 54 Info: max = 0.315172 processor 17 Info: total = 9.60942 average = 0.150147 Info: Refine: No solution found for overLoad = 2 Info: Testing curOverload 105=2.07 [min,max]=98, 113 Info: Refinement at overLoad=2.07 Info: min = 1.88589e-05 processor 54 Info: max = 0.315172 processor 17 Info: total = 9.60942 average = 0.150147 Info: Refine: No solution found for overLoad = 2.07 Info: Testing curOverload 109=2.11 [min,max]=105, 113 Info: Refinement at overLoad=2.11 Info: min = 1.88589e-05 processor 54 Info: max = 0.315172 processor 17 Info: total = 9.60942 average = 0.150147 Info: Testing curOverload 107=2.09 [min,max]=105, 109 Info: Refinement at overLoad=2.09 Info: min = 1.88589e-05 processor 54 Info: max = 0.315172 processor 17 Info: total = 9.60942 average = 0.150147 Info: Refine: No solution found for overLoad = 2.09 Info: Testing curOverload 108=2.1 [min,max]=107, 109 Info: Refinement at overLoad=2.1 Info: min = 1.88589e-05 processor 54 Info: max = 0.315172 processor 17 Info: total = 9.60942 average = 0.150147 Info: Warning: Processor 0 has NO moveable computes. Info: Warning: Processor 1 has NO moveable computes. Info: Warning: Processor 5 has NO moveable computes. Info: Warning: Processor 9 has NO moveable computes. Info: Warning: Processor 11 has NO moveable computes. Info: Warning: Processor 12 has NO moveable computes. Info: Warning: Processor 15 has NO moveable computes. Info: Warning: Processor 18 has NO moveable computes. Info: Warning: Processor 21 has NO moveable computes. Info: Warning: Processor 25 has NO moveable computes. Info: Warning: Processor 29 has NO moveable computes. Info: Warning: Processor 31 has NO moveable computes. Info: Warning: Processor 33 has NO moveable computes. Info: Warning: Processor 37 has NO moveable computes. Info: Warning: Processor 39 has NO moveable computes. Info: Warning: Processor 41 has NO moveable computes. Info: Warning: Processor 43 has NO moveable computes. Info: Warning: Processor 44 has NO moveable computes. Info: Warning: Processor 46 has NO moveable computes. Info: Warning: Processor 47 has NO moveable computes. Info: Warning: Processor 49 has NO moveable computes. Info: Warning: Processor 50 has NO moveable computes. Info: Warning: Processor 53 has NO moveable computes. Info: Warning: Processor 54 has NO moveable computes. Info: Warning: Processor 56 has NO moveable computes. TIMING: 200 CPU: 8.7196, 0.00648169/step Wall: 8.7196, 0.00648169/step, 0.00864225 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 200 101.2142 245.2864 260.9419 8.6786 -1888.9015 -4.0386 0.0000 0.0000 50.0466 -1226.7725 19.2102 ENERGY: 210 102.8585 244.0872 262.4114 8.0931 -1889.8931 -5.4463 0.0000 0.0000 51.0398 -1226.8494 19.5915 ENERGY: 220 101.4840 251.8796 261.7274 8.1628 -1898.6438 -3.1924 0.0000 0.0000 51.7632 -1226.8193 19.8691 ENERGY: 230 104.0526 251.5584 260.3463 8.4366 -1893.2503 -7.0715 0.0000 0.0000 49.2206 -1226.7074 18.8931 ENERGY: 240 101.9362 249.2579 259.4824 8.8403 -1886.8050 -9.4232 0.0000 0.0000 49.9851 -1226.7263 19.1866 ENERGY: 250 105.1611 249.7417 260.2682 8.0554 -1888.3382 -13.7243 0.0000 0.0000 51.9791 -1226.8568 19.9520 ENERGY: 260 104.3306 252.8142 258.8388 7.8759 -1892.2877 -11.0322 0.0000 0.0000 52.5790 -1226.8816 20.1823 ENERGY: 270 103.8973 252.2858 258.0848 8.5765 -1891.5615 -10.5300 0.0000 0.0000 52.4814 -1226.7658 20.1448 ENERGY: 280 106.8359 251.5887 257.8225 9.0682 -1892.0820 -13.6588 0.0000 0.0000 53.6682 -1226.7573 20.6003 ENERGY: 290 105.1367 248.4474 257.8498 7.9522 -1890.7424 -11.5133 0.0000 0.0000 55.9430 -1226.9266 21.4735 Info: Benchmark time: 64 CPUs 0.00603762 s/step 0.0698799 days/ns 63279 kB memory TIMING: 300 CPU: 9.3235, 0.00603902/step Wall: 9.3235, 0.00603902/step, 0.00788428 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 300 101.1772 250.0059 259.0475 7.5470 -1887.4049 -13.3861 0.0000 0.0000 56.0149 -1226.9985 21.5011 ENERGY: 310 101.7903 252.0985 259.2675 8.7605 -1888.3378 -14.7441 0.0000 0.0000 54.3320 -1226.8332 20.8551 ENERGY: 320 103.2517 249.3699 258.1805 9.6065 -1887.5597 -12.2912 0.0000 0.0000 52.7632 -1226.6792 20.2530 ENERGY: 330 101.3937 247.5353 258.8980 8.9630 -1888.8173 -11.1675 0.0000 0.0000 56.3764 -1226.8184 21.6399 ENERGY: 340 100.3695 245.6852 259.5810 9.8427 -1892.5062 -9.6944 0.0000 0.0000 59.7023 -1227.0198 22.9165 ENERGY: 350 102.4021 250.4682 259.1618 9.0815 -1900.0877 -5.5401 0.0000 0.0000 57.5608 -1226.9535 22.0945 ENERGY: 360 104.4267 245.7292 258.2887 9.5539 -1895.9610 -5.2642 0.0000 0.0000 56.4392 -1226.7875 21.6640 ENERGY: 370 104.3906 248.8049 259.5903 10.3094 -1894.2205 -13.4265 0.0000 0.0000 57.7342 -1226.8175 22.1611 ENERGY: 380 101.3921 251.4928 260.2162 9.6600 -1894.5358 -13.0407 0.0000 0.0000 57.8725 -1226.9428 22.2142 ENERGY: 390 101.5164 255.0434 259.4484 9.6893 -1893.6106 -16.7406 0.0000 0.0000 57.7548 -1226.8990 22.1690 TIMING: 400 CPU: 9.93632, 0.00612818/step Wall: 9.93632, 0.00612817/step, 0.00783044 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 400 99.9108 245.0500 260.5997 9.9547 -1884.7747 -14.8583 0.0000 0.0000 57.3664 -1226.7513 22.0199 ENERGY: 410 103.0413 249.8026 262.4724 9.1118 -1892.7708 -15.7972 0.0000 0.0000 57.3789 -1226.7612 22.0247 ENERGY: 420 99.5587 247.3008 262.9007 8.9534 -1890.7565 -13.2193 0.0000 0.0000 58.3650 -1226.8973 22.4032 ENERGY: 430 97.5182 247.2560 264.4544 8.9589 -1890.6802 -13.4870 0.0000 0.0000 59.0546 -1226.9251 22.6679 ENERGY: 440 100.5851 246.1812 264.0417 9.4372 -1893.5838 -10.2820 0.0000 0.0000 56.8128 -1226.8079 21.8074 ENERGY: 450 103.1338 250.5880 262.9888 9.6016 -1897.5238 -12.0857 0.0000 0.0000 56.5251 -1226.7721 21.6970 ENERGY: 460 98.3145 246.3898 263.6438 9.7860 -1889.6350 -14.3523 0.0000 0.0000 58.9959 -1226.8573 22.6454 ENERGY: 470 99.6029 245.6524 264.0269 9.6360 -1889.6861 -14.9192 0.0000 0.0000 58.8173 -1226.8699 22.5768 ENERGY: 480 102.9713 252.1288 262.7958 8.6390 -1895.7940 -14.3966 0.0000 0.0000 56.8624 -1226.7933 21.8264 ENERGY: 490 102.1654 245.7985 261.6240 8.9605 -1891.4388 -12.6122 0.0000 0.0000 58.7065 -1226.7961 22.5343 Info: Benchmark time: 64 CPUs 0.00612406 s/step 0.0708803 days/ns 63279 kB memory TIMING: 500 CPU: 10.5489, 0.00612539/step Wall: 10.5489, 0.00612539/step, 0.00765674 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 500 101.1052 244.9887 262.0706 9.6498 -1889.7885 -14.6480 0.0000 0.0000 59.7474 -1226.8747 22.9339 ENERGY: 510 101.3358 250.0403 263.6747 8.9764 -1893.6650 -15.5761 0.0000 0.0000 58.3246 -1226.8893 22.3877 ENERGY: 520 103.5695 248.8573 263.9855 8.8481 -1895.5012 -13.8291 0.0000 0.0000 57.2683 -1226.8015 21.9822 ENERGY: 530 100.7877 250.3128 262.9493 9.5352 -1890.5983 -16.2591 0.0000 0.0000 56.5529 -1226.7196 21.7076 ENERGY: 540 105.1683 252.5324 262.4934 9.9248 -1899.5038 -13.3171 0.0000 0.0000 55.9496 -1226.7524 21.4761 ENERGY: 550 104.9345 250.6176 264.2176 9.7405 -1899.6715 -13.0263 0.0000 0.0000 56.3405 -1226.8471 21.6261 ENERGY: 560 100.8014 250.8148 265.8126 9.8222 -1895.2085 -15.3242 0.0000 0.0000 56.4145 -1226.8672 21.6545 ENERGY: 570 103.6033 252.3438 266.0698 9.6256 -1899.9273 -15.4440 0.0000 0.0000 56.9241 -1226.8045 21.8501 ENERGY: 580 106.4104 248.5514 269.4398 9.9495 -1902.3459 -14.2941 0.0000 0.0000 55.5176 -1226.7713 21.3102 ENERGY: 590 100.4996 239.3095 270.9843 9.8705 -1892.8995 -13.7215 0.0000 0.0000 59.0946 -1226.8625 22.6833 TIMING: 600 CPU: 11.1628, 0.0061392/step Wall: 11.1628, 0.0061392/step, 0.00750347 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 600 101.3137 246.3636 270.8853 9.1156 -1898.1407 -14.3299 0.0000 0.0000 57.8976 -1226.8948 22.2238 ENERGY: 610 102.9327 246.3507 270.8703 8.8738 -1899.6248 -14.8611 0.0000 0.0000 58.6180 -1226.8404 22.5003 ENERGY: 620 102.5922 248.6166 270.6015 9.9864 -1902.0124 -15.4587 0.0000 0.0000 58.8887 -1226.7856 22.6042 ENERGY: 630 103.4948 246.4232 270.2814 9.9307 -1898.8483 -17.6285 0.0000 0.0000 59.5135 -1226.8332 22.8441 ENERGY: 640 101.4010 255.8735 270.6857 8.4878 -1905.8651 -17.3947 0.0000 0.0000 59.8971 -1226.9146 22.9913 ENERGY: 650 100.4809 252.2974 269.1542 7.7143 -1903.2717 -14.0532 0.0000 0.0000 60.7883 -1226.8898 23.3334 ENERGY: 660 98.6548 253.9425 268.7125 10.0196 -1902.6982 -15.3826 0.0000 0.0000 59.9515 -1226.7998 23.0122 ENERGY: 670 104.8043 251.8585 268.8098 9.6965 -1914.4364 -8.5976 0.0000 0.0000 61.0578 -1226.8072 23.4368 ENERGY: 680 103.5212 251.0253 268.6542 8.3140 -1910.4611 -8.8432 0.0000 0.0000 60.9286 -1226.8610 23.3873 ENERGY: 690 102.8698 243.8027 268.8229 8.4702 -1903.2716 -9.4233 0.0000 0.0000 61.8507 -1226.8786 23.7412 TIMING: 700 CPU: 11.7644, 0.00601619/step Wall: 11.7644, 0.0060162/step, 0.00718602 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 700 99.8226 247.0337 269.5426 10.0956 -1906.6840 -8.0872 0.0000 0.0000 61.4423 -1226.8344 23.5844 ENERGY: 710 102.8595 249.6427 270.9811 10.4164 -1910.9352 -11.1868 0.0000 0.0000 61.4048 -1226.8174 23.5700 ENERGY: 720 100.3552 248.4811 272.6988 10.0200 -1905.8681 -13.9021 0.0000 0.0000 61.3811 -1226.8338 23.5609 ENERGY: 730 101.8372 251.4552 271.4007 9.0791 -1907.9867 -14.5411 0.0000 0.0000 61.9290 -1226.8265 23.7712 ENERGY: 740 105.6847 257.6396 269.9185 9.7289 -1912.4411 -16.9039 0.0000 0.0000 59.5818 -1226.7914 22.8703 ENERGY: 750 105.3139 252.0001 268.0055 10.2413 -1911.4072 -12.1932 0.0000 0.0000 61.2227 -1226.8168 23.5001 ENERGY: 760 100.6498 254.0323 269.0656 11.0154 -1914.3305 -7.7628 0.0000 0.0000 60.4979 -1226.8323 23.2219 ENERGY: 770 104.7103 252.2927 271.1367 9.4642 -1916.4905 -9.5894 0.0000 0.0000 61.6482 -1226.8277 23.6635 ENERGY: 780 103.1193 245.7318 272.3223 8.3272 -1908.5882 -10.8622 0.0000 0.0000 63.1377 -1226.8120 24.2352 ENERGY: 790 98.6519 247.2579 273.8639 9.3564 -1910.3207 -8.1384 0.0000 0.0000 62.5130 -1226.8159 23.9954 TIMING: 800 CPU: 12.3806, 0.00616241/step Wall: 12.3806, 0.00616241/step, 0.00718948 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 800 105.3354 244.2360 272.9637 10.1191 -1916.4479 -8.3521 0.0000 0.0000 65.2958 -1226.8500 25.0636 ENERGY: 810 105.7807 244.9687 274.2456 10.2409 -1920.2273 -5.1188 0.0000 0.0000 63.2967 -1226.8134 24.2962 ENERGY: 820 98.8761 245.1140 276.3001 9.0040 -1919.4900 0.3749 0.0000 0.0000 63.0424 -1226.7786 24.1986 ENERGY: 830 104.7447 248.5439 276.2435 9.1322 -1928.8681 -1.7293 0.0000 0.0000 65.1422 -1226.7908 25.0046 ENERGY: 840 108.3250 244.3292 277.6409 9.6627 -1930.4328 -1.5610 0.0000 0.0000 65.2328 -1226.8034 25.0394 ENERGY: 850 104.6587 244.4963 279.3220 9.3070 -1929.1621 1.6712 0.0000 0.0000 62.8929 -1226.8138 24.1412 ENERGY: 860 108.7201 249.3927 279.3122 9.3265 -1934.4374 -2.2439 0.0000 0.0000 63.0909 -1226.8390 24.2172 ENERGY: 870 109.7125 252.9238 280.2760 9.8228 -1934.4430 -6.9656 0.0000 0.0000 61.8651 -1226.8084 23.7467 ENERGY: 880 106.5322 246.7392 280.4590 9.4498 -1925.4942 -7.4282 0.0000 0.0000 62.9669 -1226.7755 24.1696 ENERGY: 890 107.1883 246.1401 279.4188 9.7040 -1925.4915 -7.0299 0.0000 0.0000 63.2720 -1226.7982 24.2867 TIMING: 900 CPU: 12.9752, 0.00594577/step Wall: 12.9752, 0.00594576/step, 0.00677156 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 900 109.4202 248.1864 278.4183 10.5504 -1931.2155 -5.5757 0.0000 0.0000 63.3465 -1226.8694 24.3153 ENERGY: 910 99.6369 248.7141 278.8793 10.4585 -1925.7187 -3.2180 0.0000 0.0000 64.3454 -1226.9024 24.6988 ENERGY: 920 105.7855 243.9664 279.0350 9.4274 -1926.2009 -1.7557 0.0000 0.0000 62.8987 -1226.8436 24.1435 ENERGY: 930 107.4587 241.3083 277.2014 9.7064 -1929.8775 3.2298 0.0000 0.0000 64.1422 -1226.8307 24.6208 ENERGY: 940 105.6529 244.6085 276.9339 10.3204 -1931.3071 2.7903 0.0000 0.0000 64.1176 -1226.8834 24.6113 ENERGY: 950 102.4187 237.8856 277.7659 10.1265 -1924.8759 5.2353 0.0000 0.0000 64.5330 -1226.9109 24.7708 ENERGY: 960 102.7917 241.1775 278.9870 9.3242 -1925.8921 2.9818 0.0000 0.0000 63.7700 -1226.8599 24.4779 ENERGY: 970 101.8098 245.4692 277.6070 9.7663 -1928.9833 3.8875 0.0000 0.0000 63.6090 -1226.8345 24.4161 ENERGY: 980 103.2757 244.3108 275.1765 10.6529 -1923.0925 -0.8166 0.0000 0.0000 63.6117 -1226.8816 24.4171 ENERGY: 990 101.7867 244.8395 273.4114 10.1655 -1924.7015 1.6243 0.0000 0.0000 65.9510 -1226.9231 25.3151 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 1000 REASSIGNING VELOCITIES AT STEP 1000 TO 50 KELVIN. TIMING: 1000 CPU: 13.5657, 0.00590467/step Wall: 13.5657, 0.00590468/step, 0.00656076 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1000 104.0494 248.2930 274.1001 10.3439 -1923.1646 -4.8022 0.0000 0.0000 134.6416 -1156.5387 51.6817 ENERGY: 1010 115.2142 268.5933 278.7365 11.4243 -1919.5410 -4.7369 0.0000 0.0000 94.5128 -1155.7969 36.2784 ENERGY: 1020 123.3429 269.2266 277.4827 10.1182 -1920.3038 -0.8820 0.0000 0.0000 85.8646 -1155.1507 32.9588 ENERGY: 1030 122.9226 267.7153 278.7514 12.2572 -1923.2307 2.0714 0.0000 0.0000 84.2444 -1155.2684 32.3369 ENERGY: 1040 119.4895 264.5216 280.3301 10.9716 -1919.2235 -3.7464 0.0000 0.0000 91.9165 -1155.7406 35.2818 ENERGY: 1050 124.4084 257.3450 282.3562 11.3429 -1923.4493 -1.0877 0.0000 0.0000 93.3987 -1155.6859 35.8508 ENERGY: 1060 124.4300 265.3402 281.6147 10.2839 -1935.2552 5.3126 0.0000 0.0000 93.0140 -1155.2598 35.7031 ENERGY: 1070 121.8161 267.3702 280.2262 11.1982 -1937.2727 11.3486 0.0000 0.0000 90.1519 -1155.1615 34.6045 ENERGY: 1080 117.8083 259.2986 285.2047 12.6400 -1929.3485 7.0843 0.0000 0.0000 91.8077 -1155.5049 35.2401 ENERGY: 1090 111.9570 268.9267 285.0932 11.4777 -1934.2134 2.6069 0.0000 0.0000 98.4566 -1155.6952 37.7922 TIMING: 1100 CPU: 14.1487, 0.00583063/step Wall: 14.1487, 0.00583063/step, 0.00631652 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1100 116.4868 261.1395 284.7418 9.9657 -1925.6261 4.7068 0.0000 0.0000 93.1862 -1155.3994 35.7692 ENERGY: 1110 122.6866 258.6444 283.8542 13.6009 -1921.2738 -2.3357 0.0000 0.0000 89.6762 -1155.1471 34.4219 ENERGY: 1120 123.5091 263.9392 284.0137 13.1924 -1926.1141 -5.4865 0.0000 0.0000 91.6922 -1155.2540 35.1957 ENERGY: 1130 123.0925 270.4870 284.1128 9.3279 -1933.0509 -2.1083 0.0000 0.0000 92.6264 -1155.5126 35.5543 ENERGY: 1140 120.0819 265.8171 285.6216 9.4600 -1932.6408 3.1724 0.0000 0.0000 92.9335 -1155.5542 35.6722 ENERGY: 1150 119.4740 265.6980 285.1848 12.8652 -1934.6931 3.4937 0.0000 0.0000 92.6255 -1155.3520 35.5540 ENERGY: 1160 130.5334 269.9055 284.2456 10.9100 -1939.7755 -2.0946 0.0000 0.0000 91.0937 -1155.1819 34.9660 ENERGY: 1170 127.2790 271.3882 284.3669 9.6575 -1938.6864 -0.7520 0.0000 0.0000 91.5363 -1155.2105 35.1359 ENERGY: 1180 122.4898 269.3256 285.3426 11.0914 -1933.1830 -0.3653 0.0000 0.0000 89.9869 -1155.3121 34.5412 ENERGY: 1190 117.6203 269.4118 281.7337 11.3832 -1929.1832 -0.3499 0.0000 0.0000 94.0299 -1155.3542 36.0931 TIMING: 1200 CPU: 14.7384, 0.00589688/step Wall: 14.7384, 0.00589687/step, 0.00622447 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1200 123.4871 274.1541 279.3259 10.6447 -1928.7365 -6.9405 0.0000 0.0000 92.7756 -1155.2896 35.6116 ENERGY: 1210 121.1562 264.9704 281.3373 10.9781 -1923.8807 -3.1306 0.0000 0.0000 93.2561 -1155.3131 35.7960 ENERGY: 1220 120.4347 270.3941 282.4142 11.1704 -1931.1110 -3.0385 0.0000 0.0000 94.3502 -1155.3859 36.2160 ENERGY: 1230 128.7043 266.8437 281.3677 9.3910 -1935.9494 -2.5023 0.0000 0.0000 96.7512 -1155.3937 37.1376 ENERGY: 1240 123.8214 275.6216 281.1409 10.2555 -1934.0224 -3.7321 0.0000 0.0000 91.6261 -1155.2891 35.1703 ENERGY: 1250 124.8498 272.8806 280.3440 11.7832 -1933.9237 -7.4481 0.0000 0.0000 96.2107 -1155.3035 36.9302 ENERGY: 1260 125.7448 275.6987 281.0908 11.7965 -1938.3305 -4.9597 0.0000 0.0000 93.6331 -1155.3263 35.9408 ENERGY: 1270 115.6565 276.0426 282.2731 9.9212 -1931.3796 -4.8202 0.0000 0.0000 96.9238 -1155.3826 37.2039 ENERGY: 1280 112.9505 272.3816 282.2680 11.2936 -1924.9575 -5.7816 0.0000 0.0000 96.4282 -1155.4173 37.0136 ENERGY: 1290 117.8761 273.7355 280.3319 11.2586 -1929.5961 -6.4968 0.0000 0.0000 97.4194 -1155.4714 37.3941 TIMING: 1300 CPU: 15.3351, 0.00596664/step Wall: 15.3351, 0.00596664/step, 0.00613238 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1300 119.3930 264.8321 282.9556 11.3606 -1932.0415 -1.7164 0.0000 0.0000 99.7117 -1155.5048 38.2740 ENERGY: 1310 116.0336 264.7298 283.4553 11.0311 -1926.2815 -1.6130 0.0000 0.0000 97.2093 -1155.4355 37.3135 ENERGY: 1320 117.3744 267.8023 283.2074 11.7153 -1926.5396 -4.0645 0.0000 0.0000 95.1413 -1155.3634 36.5197 ENERGY: 1330 122.4472 260.9848 283.6773 11.4425 -1922.5152 -7.3473 0.0000 0.0000 95.9020 -1155.4087 36.8116 ENERGY: 1340 118.2019 263.2602 282.7401 10.5510 -1921.0714 -8.7089 0.0000 0.0000 99.5558 -1155.4712 38.2142 ENERGY: 1350 116.4113 269.3654 280.9787 10.3028 -1925.7425 -5.6475 0.0000 0.0000 98.9029 -1155.4289 37.9635 ENERGY: 1360 116.9952 271.0138 279.5543 11.4325 -1921.9432 -11.6633 0.0000 0.0000 99.2124 -1155.3982 38.0823 ENERGY: 1370 114.0520 268.4225 280.5779 12.6438 -1920.2055 -7.5282 0.0000 0.0000 96.6536 -1155.3838 37.1002 ENERGY: 1380 116.9401 273.7701 279.8296 10.8323 -1923.9944 -9.3094 0.0000 0.0000 96.5498 -1155.3819 37.0603 ENERGY: 1390 119.5770 266.7386 281.4997 10.0599 -1921.9947 -7.0830 0.0000 0.0000 95.8521 -1155.3505 36.7925 TIMING: 1400 CPU: 15.9332, 0.00598133/step Wall: 15.9332, 0.00598133/step, 0.00598133 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1400 117.9248 259.2882 283.4116 11.5583 -1920.4874 -4.4596 0.0000 0.0000 97.4291 -1155.3349 37.3978 ENERGY: 1410 120.2149 260.6052 279.8565 10.3123 -1921.2919 -3.5596 0.0000 0.0000 98.4911 -1155.3716 37.8055 ENERGY: 1420 118.7159 268.5824 279.5979 9.9463 -1928.6591 -1.1815 0.0000 0.0000 97.5839 -1155.4143 37.4572 ENERGY: 1430 114.6744 269.9524 281.6592 11.5822 -1934.1608 1.2441 0.0000 0.0000 99.6355 -1155.4130 38.2447 ENERGY: 1440 115.6805 275.0350 281.0617 11.6923 -1935.0639 -2.5538 0.0000 0.0000 98.7799 -1155.3684 37.9163 ENERGY: 1450 126.2230 267.5350 279.2182 10.8120 -1934.3924 -1.1281 0.0000 0.0000 96.4085 -1155.3239 37.0061 ENERGY: 1460 117.9795 280.3072 275.9869 10.5321 -1935.3851 -2.7028 0.0000 0.0000 97.9455 -1155.3367 37.5961 ENERGY: 1470 122.4815 276.9549 277.2249 10.4844 -1932.2196 -6.5046 0.0000 0.0000 96.2308 -1155.3478 36.9379 ENERGY: 1480 124.5565 266.9561 275.4587 10.6499 -1930.5176 -2.1520 0.0000 0.0000 99.6805 -1155.3679 38.2620 ENERGY: 1490 118.3616 267.1565 275.1528 12.3300 -1926.2802 -1.6625 0.0000 0.0000 99.6012 -1155.3406 38.2316 TIMING: 1500 CPU: 16.5443, 0.00611052/step Wall: 16.5443, 0.00611052/step, 0.00594078 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1500 116.7407 264.8198 277.4491 12.5913 -1926.0001 -2.4295 0.0000 0.0000 101.4251 -1155.4035 38.9317 ENERGY: 1510 121.1054 256.4228 279.4977 12.2127 -1924.2363 -1.6871 0.0000 0.0000 101.1948 -1155.4899 38.8433 ENERGY: 1520 113.5900 267.3927 279.0340 11.0337 -1918.7699 -6.8938 0.0000 0.0000 99.2266 -1155.3867 38.0878 ENERGY: 1530 116.7276 263.5632 279.9454 12.3584 -1918.7700 -5.7093 0.0000 0.0000 96.6452 -1155.2395 37.0969 ENERGY: 1540 119.4699 266.8042 280.5271 12.8059 -1926.4630 -7.4330 0.0000 0.0000 98.9999 -1155.2890 38.0008 ENERGY: 1550 122.4280 272.7076 278.8775 13.5314 -1934.6325 -5.2849 0.0000 0.0000 96.9494 -1155.4235 37.2137 ENERGY: 1560 119.6241 274.8185 277.3699 11.2460 -1929.0732 -7.9155 0.0000 0.0000 98.4558 -1155.4744 37.7919 ENERGY: 1570 118.4646 271.5995 276.1914 10.8459 -1930.3743 -2.9160 0.0000 0.0000 100.8106 -1155.3783 38.6958 ENERGY: 1580 117.0841 273.0661 277.2954 9.9212 -1928.4173 -3.3282 0.0000 0.0000 99.0383 -1155.3404 38.0155 ENERGY: 1590 113.9095 269.5540 276.5341 11.5427 -1924.8181 -6.0278 0.0000 0.0000 103.8106 -1155.4949 39.8473 TIMING: 1600 CPU: 17.1489, 0.00604635/step Wall: 17.1489, 0.00604635/step, 0.00571044 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1600 112.6271 267.5337 276.2295 11.4780 -1919.2223 -6.9355 0.0000 0.0000 102.7609 -1155.5286 39.4444 ENERGY: 1610 116.6143 256.5392 275.3547 12.0506 -1913.7149 -5.3713 0.0000 0.0000 103.0802 -1155.4473 39.5670 ENERGY: 1620 120.8092 272.3465 274.9328 11.4969 -1922.1430 -12.2511 0.0000 0.0000 99.4448 -1155.3639 38.1716 ENERGY: 1630 120.2672 265.9669 275.9011 11.1913 -1924.1572 -8.4159 0.0000 0.0000 103.7885 -1155.4582 39.8389 ENERGY: 1640 113.8178 272.0949 276.6040 11.3257 -1932.6526 -1.5131 0.0000 0.0000 104.7718 -1155.5515 40.2163 ENERGY: 1650 117.9146 280.5499 274.8395 10.2967 -1941.1924 -1.0871 0.0000 0.0000 103.2077 -1155.4710 39.6159 ENERGY: 1660 124.6450 272.6284 276.1945 11.2213 -1947.6968 3.0251 0.0000 0.0000 104.6203 -1155.3622 40.1581 ENERGY: 1670 123.8329 269.3586 277.6481 11.7144 -1946.7159 5.4768 0.0000 0.0000 103.3494 -1155.3356 39.6703 ENERGY: 1680 124.3234 274.3161 278.1508 9.8493 -1945.8936 -0.5882 0.0000 0.0000 104.4520 -1155.3902 40.0936 ENERGY: 1690 121.8701 273.5214 277.5950 10.2972 -1943.6567 -0.2455 0.0000 0.0000 105.2400 -1155.3785 40.3960 TIMING: 1700 CPU: 17.7592, 0.00610296/step Wall: 17.7592, 0.00610296/step, 0.00559438 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1700 119.0713 274.7146 278.6980 11.9232 -1940.1573 -0.7903 0.0000 0.0000 101.2485 -1155.2920 38.8639 ENERGY: 1710 120.4127 271.9551 278.8647 11.8162 -1940.1341 0.0370 0.0000 0.0000 101.7393 -1155.3092 39.0523 ENERGY: 1720 125.2273 271.9228 279.5756 11.1530 -1941.8262 -8.2416 0.0000 0.0000 106.7906 -1155.3984 40.9912 ENERGY: 1730 118.2793 272.8402 280.7065 10.0404 -1942.9643 -2.8831 0.0000 0.0000 108.5661 -1155.4148 41.6727 ENERGY: 1740 124.4421 274.2065 279.2244 10.3508 -1949.2606 -3.7873 0.0000 0.0000 109.4511 -1155.3730 42.0124 ENERGY: 1750 121.6298 281.2614 279.9394 12.2168 -1949.3261 -8.4556 0.0000 0.0000 107.3637 -1155.3706 41.2112 ENERGY: 1760 126.0128 273.4029 282.2173 11.7932 -1953.6834 -5.9920 0.0000 0.0000 110.8130 -1155.4362 42.5352 ENERGY: 1770 125.7461 276.3507 282.7887 9.5031 -1947.9764 -12.2269 0.0000 0.0000 110.3985 -1155.4162 42.3761 ENERGY: 1780 119.6947 279.6330 283.7345 10.6789 -1951.9029 -6.1815 0.0000 0.0000 108.9995 -1155.3438 41.8391 ENERGY: 1790 125.4992 275.4209 285.2283 11.2732 -1956.1459 -6.5463 0.0000 0.0000 109.9412 -1155.3294 42.2006 TIMING: 1800 CPU: 18.3684, 0.00609233/step Wall: 18.3684, 0.00609233/step, 0.0054154 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1800 128.0380 281.5143 285.8257 11.0064 -1961.8778 -7.1693 0.0000 0.0000 107.3764 -1155.2864 41.2161 ENERGY: 1810 126.9196 275.1505 286.6768 10.1903 -1960.1462 -2.7519 0.0000 0.0000 108.6742 -1155.2867 41.7142 ENERGY: 1820 121.5097 281.2137 286.2722 11.5899 -1965.2659 -1.8147 0.0000 0.0000 111.1820 -1155.3130 42.6768 ENERGY: 1830 129.4966 277.0159 282.0169 11.3890 -1963.9837 -2.3549 0.0000 0.0000 111.1199 -1155.3003 42.6530 ENERGY: 1840 122.3006 279.0289 280.5905 10.1632 -1964.5930 5.3526 0.0000 0.0000 111.8520 -1155.3053 42.9340 ENERGY: 1850 122.2389 271.0538 283.4994 10.7158 -1969.1764 12.9020 0.0000 0.0000 113.3814 -1155.3850 43.5211 ENERGY: 1860 125.1854 277.9325 282.6808 10.4937 -1969.8218 4.0805 0.0000 0.0000 113.9690 -1155.4798 43.7466 ENERGY: 1870 122.8994 277.1428 281.3540 10.1003 -1970.1614 10.3056 0.0000 0.0000 112.9145 -1155.4448 43.3418 ENERGY: 1880 118.6092 281.9600 282.1297 9.7617 -1972.0089 5.8733 0.0000 0.0000 118.2797 -1155.3953 45.4013 ENERGY: 1890 126.7892 277.5750 285.0552 10.2616 -1978.8877 7.1676 0.0000 0.0000 116.6203 -1155.4188 44.7643 TIMING: 1900 CPU: 18.9818, 0.00613346/step Wall: 18.9818, 0.00613346/step, 0.00528159 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1900 120.6452 283.7919 287.6572 11.5466 -1976.6558 2.5478 0.0000 0.0000 114.9418 -1155.5252 44.1200 ENERGY: 1910 119.4764 284.1217 287.6271 10.8756 -1969.2650 -6.9037 0.0000 0.0000 118.5056 -1155.5623 45.4880 ENERGY: 1920 127.1938 280.9277 287.6455 9.7430 -1970.3888 -5.1658 0.0000 0.0000 114.5933 -1155.4512 43.9863 ENERGY: 1930 126.1454 275.0912 288.9726 8.8836 -1966.9187 -3.1497 0.0000 0.0000 115.5803 -1155.3953 44.3651 ENERGY: 1940 119.1695 274.1468 289.8904 9.5834 -1966.3649 1.5707 0.0000 0.0000 116.5717 -1155.4323 44.7457 ENERGY: 1950 121.3834 276.5407 290.9681 10.6884 -1970.8134 -0.9777 0.0000 0.0000 116.7111 -1155.4994 44.7991 ENERGY: 1960 118.6455 277.5743 289.5571 10.0274 -1973.0977 5.3383 0.0000 0.0000 116.4657 -1155.4893 44.7050 ENERGY: 1970 124.2377 272.7190 289.6503 11.4730 -1976.6801 8.7962 0.0000 0.0000 114.4133 -1155.3906 43.9172 ENERGY: 1980 116.6201 273.4168 288.2737 10.4688 -1971.8241 11.2624 0.0000 0.0000 116.4103 -1155.3719 44.6837 ENERGY: 1990 118.6384 278.0600 286.9171 10.3488 -1975.0146 12.4003 0.0000 0.0000 113.1986 -1155.4513 43.4509 WRITING COORDINATES TO DCD FILE AT STEP 2000 REASSIGNING VELOCITIES AT STEP 2000 TO 75 KELVIN. TIMING: 2000 CPU: 19.5999, 0.00618154/step Wall: 19.5999, 0.00618154/step, 0.00515128 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2000 116.0043 272.4900 286.9145 11.5359 -1972.9168 11.5196 0.0000 0.0000 192.5623 -1081.8902 73.9144 ENERGY: 2010 133.9197 303.5870 292.4822 11.4305 -1971.7878 5.1119 0.0000 0.0000 144.2343 -1081.0221 55.3639 ENERGY: 2020 138.7056 305.3121 294.0304 11.3125 -1973.3726 8.4760 0.0000 0.0000 135.3400 -1080.1959 51.9498 ENERGY: 2030 142.0244 299.0376 293.5541 14.7380 -1971.8250 1.7920 0.0000 0.0000 140.3030 -1080.3759 53.8548 ENERGY: 2040 136.3387 303.8108 288.1806 11.5344 -1976.3640 -0.8721 0.0000 0.0000 156.3278 -1081.0437 60.0059 ENERGY: 2050 142.1482 289.8446 288.2153 10.7903 -1965.0253 -1.3319 0.0000 0.0000 154.3830 -1080.9757 59.2594 ENERGY: 2060 141.8206 290.4342 291.7272 12.3350 -1964.6565 -1.1962 0.0000 0.0000 149.0179 -1080.5179 57.2000 ENERGY: 2070 145.6596 292.3732 289.1518 12.7676 -1971.6348 -2.0325 0.0000 0.0000 153.2102 -1080.5049 58.8092 ENERGY: 2080 132.2897 302.5033 287.5105 12.1832 -1970.4111 4.0396 0.0000 0.0000 151.1729 -1080.7118 58.0272 ENERGY: 2090 132.0611 295.6540 290.2887 13.4789 -1965.3129 1.0315 0.0000 0.0000 152.0745 -1080.7243 58.3733 TIMING: 2100 CPU: 20.2212, 0.00621295/step Wall: 20.2212, 0.00621295/step, 0.00500488 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2100 135.9931 295.7031 290.9416 15.1638 -1970.3984 4.8938 0.0000 0.0000 147.2823 -1080.4206 56.5338 ENERGY: 2110 142.3354 300.9653 288.3219 12.3256 -1976.1878 8.0285 0.0000 0.0000 144.0177 -1080.1935 55.2807 ENERGY: 2120 135.2195 301.4514 289.1563 13.3676 -1973.0298 6.7160 0.0000 0.0000 146.8665 -1080.2525 56.3742 ENERGY: 2130 146.9504 295.4551 289.2077 13.5313 -1978.2412 2.9698 0.0000 0.0000 149.7388 -1080.3881 57.4767 ENERGY: 2140 139.9625 302.5712 287.2768 12.0376 -1973.3379 1.7972 0.0000 0.0000 149.3382 -1080.3543 57.3230 ENERGY: 2150 140.8363 299.4572 290.0879 11.0268 -1974.2102 6.6546 0.0000 0.0000 145.9281 -1080.2193 56.0140 ENERGY: 2160 140.9582 303.3184 292.9680 13.9843 -1981.1839 1.2222 0.0000 0.0000 148.5481 -1080.1846 57.0197 ENERGY: 2170 146.2773 297.0646 295.0327 14.6154 -1976.7173 -1.2438 0.0000 0.0000 144.8492 -1080.1219 55.5999 ENERGY: 2180 139.1624 301.5360 294.8245 11.5223 -1971.0721 1.6504 0.0000 0.0000 142.2923 -1080.0842 54.6184 ENERGY: 2190 138.0879 299.3613 294.1471 11.0560 -1974.2474 5.4147 0.0000 0.0000 146.0985 -1080.0819 56.0794 TIMING: 2200 CPU: 20.8391, 0.00617871/step Wall: 20.8391, 0.00617871/step, 0.00480566 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2200 145.9803 306.6821 293.6418 13.5084 -1987.5586 0.3117 0.0000 0.0000 147.2853 -1080.1490 56.5350 ENERGY: 2210 140.7887 292.0809 293.2601 14.0993 -1974.0861 -2.5055 0.0000 0.0000 156.0855 -1080.2769 59.9129 ENERGY: 2220 138.6317 292.2235 292.5184 11.1401 -1974.5438 7.8320 0.0000 0.0000 152.0432 -1080.1550 58.3613 ENERGY: 2230 140.8532 299.1071 289.1942 11.5859 -1979.5938 7.1370 0.0000 0.0000 151.7175 -1079.9988 58.2363 ENERGY: 2240 152.5959 286.9013 285.5279 13.3851 -1983.6691 13.1450 0.0000 0.0000 152.0949 -1080.0191 58.3811 ENERGY: 2250 137.3467 284.3418 281.9813 14.7297 -1971.0271 14.9046 0.0000 0.0000 157.4325 -1080.2905 60.4299 ENERGY: 2260 139.8805 286.4285 281.3971 12.5068 -1973.3594 16.5104 0.0000 0.0000 156.2064 -1080.4297 59.9593 ENERGY: 2270 141.0807 288.5422 282.7437 11.7695 -1972.8005 7.5822 0.0000 0.0000 160.6981 -1080.3840 61.6834 ENERGY: 2280 140.1954 294.8224 282.5898 12.6110 -1965.4714 1.7699 0.0000 0.0000 153.2002 -1080.2827 58.8054 ENERGY: 2290 135.0737 295.3656 277.0712 14.0397 -1967.4698 4.3666 0.0000 0.0000 161.0377 -1080.5152 61.8138 TIMING: 2300 CPU: 21.4535, 0.00614378/step Wall: 21.4535, 0.00614378/step, 0.00460784 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2300 142.7430 299.9874 279.1083 14.2389 -1972.6070 -3.5153 0.0000 0.0000 159.4251 -1080.6195 61.1948 ENERGY: 2310 136.9352 296.5985 279.0869 12.6665 -1959.5607 -7.4099 0.0000 0.0000 161.2409 -1080.4426 61.8918 ENERGY: 2320 143.9694 296.6398 281.9952 10.2527 -1970.1358 -1.4235 0.0000 0.0000 158.4818 -1080.2205 60.8327 ENERGY: 2330 140.5073 295.1947 278.0475 13.4383 -1968.5060 2.5444 0.0000 0.0000 158.4947 -1080.2793 60.8376 ENERGY: 2340 129.6050 294.9859 276.0435 15.1418 -1972.7107 13.5594 0.0000 0.0000 162.8838 -1080.4914 62.5224 ENERGY: 2350 125.6850 289.9028 276.1167 12.1792 -1966.8800 16.7038 0.0000 0.0000 165.6886 -1080.6038 63.5990 ENERGY: 2360 138.0653 294.3820 280.9925 10.3247 -1978.2997 13.4618 0.0000 0.0000 160.5078 -1080.5655 61.6104 ENERGY: 2370 142.6841 282.8690 282.1724 12.7375 -1970.3668 13.0447 0.0000 0.0000 156.3331 -1080.5259 60.0079 ENERGY: 2380 138.3155 288.8501 278.3701 14.4125 -1971.2063 10.4436 0.0000 0.0000 160.2985 -1080.5159 61.5300 ENERGY: 2390 138.0499 296.7562 276.7346 13.3616 -1975.1843 6.8154 0.0000 0.0000 162.9895 -1080.4771 62.5629 TIMING: 2400 CPU: 22.0713, 0.00617783/step Wall: 22.0713, 0.00617783/step, 0.00446177 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2400 132.7310 299.3435 280.0602 11.9882 -1973.8174 4.7386 0.0000 0.0000 164.4346 -1080.5214 63.1177 ENERGY: 2410 135.7057 295.8441 280.0756 12.0515 -1973.9885 1.0219 0.0000 0.0000 168.7214 -1080.5683 64.7631 ENERGY: 2420 141.1541 301.0647 278.4106 11.7574 -1982.2524 5.6422 0.0000 0.0000 163.7926 -1080.4308 62.8712 ENERGY: 2430 137.3124 303.7253 276.9123 12.3277 -1979.1851 8.0968 0.0000 0.0000 160.5507 -1080.2599 61.6268 ENERGY: 2440 135.9433 308.8891 278.6367 14.1071 -1977.6936 0.0841 0.0000 0.0000 159.7079 -1080.3253 61.3033 ENERGY: 2450 140.7681 305.7098 283.7469 12.7679 -1990.1487 4.1249 0.0000 0.0000 162.4882 -1080.5429 62.3705 ENERGY: 2460 139.5211 296.7493 282.9030 12.3414 -1990.0970 9.3960 0.0000 0.0000 168.6531 -1080.5332 64.7369 ENERGY: 2470 136.6629 285.8614 281.1986 14.4793 -1980.3562 18.0219 0.0000 0.0000 163.7946 -1080.3374 62.8720 ENERGY: 2480 137.9193 296.6629 276.7727 13.3897 -1981.7268 10.0513 0.0000 0.0000 166.5057 -1080.4251 63.9127 ENERGY: 2490 140.4627 291.9829 281.4877 12.0972 -1992.9016 15.9200 0.0000 0.0000 170.3005 -1080.6507 65.3693 TIMING: 2500 CPU: 22.6951, 0.00623862/step Wall: 22.6951, 0.00623861/step, 0.00433237 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2500 141.3305 290.2469 286.8189 11.9188 -1989.6710 7.3482 0.0000 0.0000 171.4155 -1080.5922 65.7973 ENERGY: 2510 148.5369 288.1961 284.6289 14.7797 -1990.5770 3.8072 0.0000 0.0000 170.3237 -1080.3045 65.3782 ENERGY: 2520 149.7755 298.9491 280.5340 13.2804 -1998.3102 4.3170 0.0000 0.0000 171.2222 -1080.2322 65.7230 ENERGY: 2530 148.2991 300.0885 281.4540 11.2703 -1994.8409 2.9100 0.0000 0.0000 170.4713 -1080.3477 65.4348 ENERGY: 2540 144.0532 305.6149 282.1182 12.1938 -1991.9603 -1.3737 0.0000 0.0000 168.9963 -1080.3577 64.8687 ENERGY: 2550 148.2500 296.8440 280.5022 13.4408 -1983.4665 0.9017 0.0000 0.0000 163.2576 -1080.2703 62.6659 ENERGY: 2560 142.5806 294.6686 279.2931 13.6299 -1972.4825 -6.5727 0.0000 0.0000 168.4582 -1080.4248 64.6621 ENERGY: 2570 134.8466 290.3936 286.1857 11.5191 -1961.0649 -8.7922 0.0000 0.0000 166.3164 -1080.5958 63.8400 ENERGY: 2580 137.6798 287.4077 288.5813 10.4972 -1962.1940 -6.0612 0.0000 0.0000 163.5443 -1080.5449 62.7759 ENERGY: 2590 138.7666 280.2684 290.3611 13.0960 -1962.1515 -7.2869 0.0000 0.0000 166.4545 -1080.4918 63.8930 TIMING: 2600 CPU: 23.3171, 0.00621973/step Wall: 23.3171, 0.00621974/step, 0.00414649 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2600 135.9065 279.9739 290.2815 13.8782 -1965.3924 -2.6150 0.0000 0.0000 167.3933 -1080.5741 64.2533 ENERGY: 2610 132.7172 289.1959 289.7405 11.4759 -1969.2900 0.6522 0.0000 0.0000 164.9042 -1080.6042 63.2979 ENERGY: 2620 139.2131 298.8458 286.4804 11.6888 -1977.9810 -1.5558 0.0000 0.0000 162.8244 -1080.4843 62.4996 ENERGY: 2630 136.4452 288.5635 282.6087 12.7676 -1965.6747 -3.3013 0.0000 0.0000 168.1469 -1080.4440 64.5426 ENERGY: 2640 139.2505 290.6749 277.3732 12.6451 -1967.1043 -5.8746 0.0000 0.0000 172.3152 -1080.7201 66.1426 ENERGY: 2650 134.8681 299.9726 281.5740 11.8916 -1977.5362 -2.8268 0.0000 0.0000 171.2115 -1080.8452 65.7189 ENERGY: 2660 136.1903 293.7002 286.5013 12.1558 -1976.7424 -0.5935 0.0000 0.0000 168.2309 -1080.5574 64.5749 ENERGY: 2670 142.3336 289.6974 283.4883 12.1874 -1977.7647 3.8799 0.0000 0.0000 165.8819 -1080.2963 63.6732 ENERGY: 2680 147.8925 289.7941 280.3707 13.2522 -1985.5563 7.3483 0.0000 0.0000 166.5051 -1080.3935 63.9124 ENERGY: 2690 136.3602 289.3119 279.2117 14.1049 -1986.7001 17.6371 0.0000 0.0000 169.5136 -1080.5608 65.0672 TIMING: 2700 CPU: 24.0179, 0.00700754/step Wall: 24.0179, 0.00700755/step, 0.00447705 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2700 131.3421 287.1257 283.4397 14.0182 -1983.1318 22.7326 0.0000 0.0000 164.0641 -1080.4093 62.9755 ENERGY: 2710 145.6742 284.9572 282.1686 11.1832 -1980.4776 11.9213 0.0000 0.0000 164.3058 -1080.2671 63.0682 ENERGY: 2720 144.3731 281.9453 284.2913 12.3193 -1982.9770 12.6233 0.0000 0.0000 167.0288 -1080.3958 64.1134 ENERGY: 2730 136.8376 289.3467 284.8081 14.8621 -1986.9570 7.6967 0.0000 0.0000 172.8870 -1080.5188 66.3621 ENERGY: 2740 144.9968 295.2741 286.5290 14.0168 -1990.7364 3.8890 0.0000 0.0000 165.6982 -1080.3324 63.6027 ENERGY: 2750 151.5668 291.2401 287.6983 11.0787 -1986.6592 -3.0333 0.0000 0.0000 167.8749 -1080.2336 64.4382 ENERGY: 2760 141.2171 308.5751 286.2528 12.7917 -1987.6038 -4.7183 0.0000 0.0000 163.2148 -1080.2705 62.6494 ENERGY: 2770 147.9065 300.8499 281.6093 14.3263 -1990.9938 -2.4908 0.0000 0.0000 168.3750 -1080.4177 64.6302 ENERGY: 2780 142.0807 299.9131 281.2575 13.5589 -1992.1475 2.6596 0.0000 0.0000 172.2196 -1080.4582 66.1059 ENERGY: 2790 150.6100 291.2659 283.7783 12.2178 -1991.8204 2.3288 0.0000 0.0000 171.2460 -1080.3736 65.7322 TIMING: 2800 CPU: 24.6477, 0.00629883/step Wall: 24.6477, 0.00629883/step, 0.00384929 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2800 147.0568 299.1145 281.8629 11.9324 -1996.4395 7.6662 0.0000 0.0000 168.5169 -1080.2898 64.6846 ENERGY: 2810 142.6835 300.1025 284.6900 14.2351 -2000.0067 3.8053 0.0000 0.0000 174.2229 -1080.2674 66.8749 ENERGY: 2820 144.5118 292.3001 288.7729 11.7104 -2000.3077 8.3355 0.0000 0.0000 174.4619 -1080.2152 66.9666 ENERGY: 2830 145.4773 299.5048 289.9929 11.7355 -2000.4372 -0.8339 0.0000 0.0000 174.3647 -1080.1959 66.9293 ENERGY: 2840 140.6262 301.5088 289.9540 12.6236 -1996.1823 1.1674 0.0000 0.0000 170.0663 -1080.2361 65.2794 ENERGY: 2850 142.5748 303.6784 291.0485 12.0952 -2004.4430 -0.7140 0.0000 0.0000 175.3605 -1080.3996 67.3115 ENERGY: 2860 142.8679 311.1752 291.4344 12.2503 -2004.0656 -4.4406 0.0000 0.0000 170.2771 -1080.5013 65.3603 ENERGY: 2870 147.4563 304.7479 288.9836 10.5451 -2010.9646 3.5575 0.0000 0.0000 175.0755 -1080.5987 67.2021 ENERGY: 2880 143.8546 314.2569 290.3827 12.1836 -2014.2160 -0.0985 0.0000 0.0000 173.1687 -1080.4680 66.4702 ENERGY: 2890 143.2647 315.1819 287.9170 12.0769 -2010.8126 0.5162 0.0000 0.0000 171.5483 -1080.3075 65.8482 TIMING: 2900 CPU: 25.2802, 0.00632469/step Wall: 25.2802, 0.00632468/step, 0.0036894 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2900 145.0585 311.9766 286.8635 13.2138 -2012.4525 10.3259 0.0000 0.0000 164.5927 -1080.4216 63.1783 ENERGY: 2910 137.3156 308.5308 287.6127 12.5580 -2012.5728 12.1043 0.0000 0.0000 173.7153 -1080.7361 66.6800 ENERGY: 2920 144.8473 302.2789 290.6487 13.1538 -2015.7305 9.7343 0.0000 0.0000 174.4177 -1080.6498 66.9496 ENERGY: 2930 138.6074 308.9117 290.6499 13.2351 -2019.5550 12.7406 0.0000 0.0000 174.9796 -1080.4307 67.1653 ENERGY: 2940 135.6652 296.3253 292.5370 14.0667 -2015.8039 17.8487 0.0000 0.0000 178.8106 -1080.5505 68.6358 ENERGY: 2950 134.2287 305.5607 292.8863 13.1943 -2020.8013 11.1229 0.0000 0.0000 182.9759 -1080.8325 70.2347 ENERGY: 2960 135.6389 295.8801 293.0935 11.1763 -2016.8020 15.5757 0.0000 0.0000 184.6639 -1080.7736 70.8826 ENERGY: 2970 139.2802 307.2939 291.1372 10.8269 -2020.4202 16.5429 0.0000 0.0000 174.9556 -1080.3835 67.1561 ENERGY: 2980 140.3321 308.5808 289.7150 11.9150 -2019.3633 16.8675 0.0000 0.0000 171.6401 -1080.3127 65.8835 ENERGY: 2990 137.4482 315.3250 293.9398 12.4784 -2024.9264 10.5055 0.0000 0.0000 174.6160 -1080.6134 67.0258 WRITING COORDINATES TO DCD FILE AT STEP 3000 REASSIGNING VELOCITIES AT STEP 3000 TO 100 KELVIN. TIMING: 3000 CPU: 25.9098, 0.00629627/step Wall: 25.9098, 0.00629627/step, 0.00349793 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3000 136.0763 316.7895 293.2409 11.8707 -2030.7049 6.0697 0.0000 0.0000 264.2106 -1002.4472 101.4163 ENERGY: 3010 154.6795 332.4270 302.0845 18.8328 -2021.8922 0.6834 0.0000 0.0000 211.7401 -1001.4449 81.2757 ENERGY: 3020 159.1543 341.5763 295.1504 13.6562 -2022.7848 5.6552 0.0000 0.0000 206.7859 -1000.8064 79.3741 ENERGY: 3030 158.3026 335.4998 294.3255 12.4963 -2021.5078 10.0193 0.0000 0.0000 209.7119 -1001.1523 80.4972 ENERGY: 3040 162.7770 324.5577 305.3186 13.2567 -2033.3912 12.4827 0.0000 0.0000 213.4678 -1001.5306 81.9389 ENERGY: 3050 148.0880 329.6599 304.8207 13.7936 -2023.8412 7.1662 0.0000 0.0000 218.9204 -1001.3924 84.0319 ENERGY: 3060 151.0064 338.2286 304.5525 18.2234 -2028.2392 2.5970 0.0000 0.0000 212.5569 -1001.0745 81.5892 ENERGY: 3070 151.3476 326.7371 301.8809 13.9541 -2023.4437 4.8716 0.0000 0.0000 223.3835 -1001.2689 85.7450 ENERGY: 3080 159.3040 323.1700 297.6785 15.2685 -2021.8103 2.6762 0.0000 0.0000 222.2259 -1001.4871 85.3007 ENERGY: 3090 155.3010 337.7652 297.7341 14.6394 -2029.9397 9.0356 0.0000 0.0000 214.1866 -1001.2778 82.2148 TIMING: 3100 CPU: 26.5287, 0.0061889/step Wall: 26.5287, 0.0061889/step, 0.00326636 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3100 153.9663 339.3553 294.1403 14.7286 -2022.1326 12.6448 0.0000 0.0000 206.4120 -1000.8852 79.2305 ENERGY: 3110 156.7276 337.0880 291.2654 12.1120 -2022.0487 14.6838 0.0000 0.0000 209.3802 -1000.7917 80.3699 ENERGY: 3120 157.7079 324.2068 299.3113 15.9346 -2027.9354 21.8168 0.0000 0.0000 208.0652 -1000.8928 79.8651 ENERGY: 3130 153.2661 324.8456 301.7356 15.5643 -2032.2006 28.1745 0.0000 0.0000 207.6706 -1000.9437 79.7137 ENERGY: 3140 153.5894 314.6842 305.3560 13.7984 -2027.6792 23.8546 0.0000 0.0000 215.4133 -1000.9833 82.6857 ENERGY: 3150 151.1637 328.7256 302.4606 15.7510 -2031.0418 15.3285 0.0000 0.0000 216.6064 -1001.0059 83.1436 ENERGY: 3160 155.6796 322.5818 304.8694 14.2270 -2031.1150 16.2706 0.0000 0.0000 216.4756 -1001.0111 83.0934 ENERGY: 3170 156.6542 329.1073 310.3075 14.4525 -2029.5378 5.3204 0.0000 0.0000 212.8255 -1000.8704 81.6924 ENERGY: 3180 165.8004 340.9246 308.1803 14.7088 -2035.4283 -2.6096 0.0000 0.0000 207.7745 -1000.6493 79.7535 ENERGY: 3190 174.6129 345.8655 300.5173 17.2836 -2039.4207 -8.9258 0.0000 0.0000 209.4184 -1000.6489 80.3845 TIMING: 3200 CPU: 27.1479, 0.00619196/step Wall: 27.1479, 0.00619196/step, 0.00309598 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3200 173.0951 334.1496 300.4879 15.0130 -2030.1969 -5.3113 0.0000 0.0000 211.9266 -1000.8361 81.3473 ENERGY: 3210 157.4156 350.4326 300.8581 12.6294 -2033.1636 -7.9925 0.0000 0.0000 218.7485 -1001.0718 83.9659 ENERGY: 3220 161.4431 339.1037 298.2881 15.1783 -2030.1568 -4.3959 0.0000 0.0000 219.4354 -1001.1040 84.2295 ENERGY: 3230 160.5055 344.7360 295.8645 18.0337 -2032.2879 -8.1506 0.0000 0.0000 220.3720 -1000.9268 84.5890 ENERGY: 3240 161.2966 329.9717 294.4037 16.5672 -2029.2245 3.5102 0.0000 0.0000 222.6470 -1000.8281 85.4623 ENERGY: 3250 158.8556 339.7328 298.7015 11.7180 -2041.5998 2.5882 0.0000 0.0000 229.0595 -1000.9442 87.9237 ENERGY: 3260 161.1111 325.0240 298.3434 15.0111 -2041.4452 4.1083 0.0000 0.0000 236.7794 -1001.0679 90.8870 ENERGY: 3270 159.2747 322.6909 301.5572 17.7386 -2034.7556 2.4366 0.0000 0.0000 230.2227 -1000.8349 88.3702 ENERGY: 3280 171.5304 319.1685 301.2393 16.1378 -2037.7700 2.1391 0.0000 0.0000 226.9794 -1000.5755 87.1253 ENERGY: 3290 159.1305 327.6968 298.2122 14.4789 -2026.6338 -3.9276 0.0000 0.0000 230.2304 -1000.8125 88.3732 TIMING: 3300 CPU: 27.7756, 0.00627628/step Wall: 27.7756, 0.00627629/step, 0.0029638 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3300 152.0354 333.3635 300.2045 15.1356 -2032.5259 2.0995 0.0000 0.0000 228.5093 -1001.1782 87.7125 ENERGY: 3310 153.7231 331.8927 295.5412 17.5166 -2027.2157 -1.1353 0.0000 0.0000 228.5063 -1001.1711 87.7114 ENERGY: 3320 163.7082 346.2337 293.9444 16.5460 -2042.2433 -2.7563 0.0000 0.0000 223.7624 -1000.8048 85.8904 ENERGY: 3330 151.0309 333.2685 295.7752 17.7219 -2028.6315 10.1182 0.0000 0.0000 219.9075 -1000.8092 84.4108 ENERGY: 3340 146.7768 331.7181 295.7293 14.4805 -2035.5361 10.2366 0.0000 0.0000 235.3505 -1001.2444 90.3385 ENERGY: 3350 159.5600 332.7511 297.9463 16.0118 -2033.6803 -0.3451 0.0000 0.0000 226.4912 -1001.2649 86.9379 ENERGY: 3360 152.1848 335.5960 296.4171 19.1942 -2032.1339 -6.5017 0.0000 0.0000 234.1998 -1001.0437 89.8968 ENERGY: 3370 149.8404 317.8091 299.8804 19.0392 -2022.5140 6.9825 0.0000 0.0000 228.0899 -1000.8727 87.5515 ENERGY: 3380 156.4407 313.4785 304.4159 13.9334 -2040.0244 11.3293 0.0000 0.0000 239.2592 -1001.1675 91.8388 ENERGY: 3390 146.6527 331.9210 303.4791 13.6346 -2042.2137 6.1714 0.0000 0.0000 239.1230 -1001.2319 91.7865 TIMING: 3400 CPU: 28.4074, 0.00631827/step Wall: 28.4074, 0.00631827/step, 0.00280812 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3400 144.6523 328.7906 306.8842 19.5851 -2047.2572 11.8047 0.0000 0.0000 234.6016 -1000.9388 90.0510 ENERGY: 3410 158.0098 324.9249 308.6992 15.8775 -2052.9570 17.5044 0.0000 0.0000 227.1666 -1000.7747 87.1971 ENERGY: 3420 160.6824 324.6560 305.5448 13.3582 -2047.8646 12.3866 0.0000 0.0000 230.2773 -1000.9595 88.3912 ENERGY: 3430 162.6726 330.8607 304.6613 13.2529 -2051.7618 4.5071 0.0000 0.0000 234.6851 -1001.1219 90.0831 ENERGY: 3440 170.5501 335.2021 302.1695 18.7416 -2056.0207 3.6302 0.0000 0.0000 224.7770 -1000.9501 86.2799 ENERGY: 3450 165.1288 342.4360 302.5572 15.9555 -2066.5574 15.6248 0.0000 0.0000 223.9591 -1000.8962 85.9659 ENERGY: 3460 170.7021 334.4984 301.5154 13.7574 -2062.5144 12.1263 0.0000 0.0000 228.7967 -1001.1182 87.8228 ENERGY: 3470 155.8645 343.8045 299.4640 16.3985 -2067.1115 15.3644 0.0000 0.0000 235.0465 -1001.1692 90.2218 ENERGY: 3480 161.4476 329.9428 305.8138 20.1115 -2060.9274 15.2678 0.0000 0.0000 227.4499 -1000.8940 87.3059 ENERGY: 3490 167.3143 326.4996 302.4231 16.7834 -2057.4335 11.3309 0.0000 0.0000 232.1951 -1000.8872 89.1273 TIMING: 3500 CPU: 29.0403, 0.00632881/step Wall: 29.0403, 0.0063288/step, 0.002637 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3500 164.3288 315.1535 308.0738 13.5263 -2046.6256 9.5434 0.0000 0.0000 234.9489 -1001.0509 90.1843 ENERGY: 3510 155.7245 330.7688 310.9040 15.5651 -2052.4093 11.9542 0.0000 0.0000 226.3926 -1001.1002 86.9000 ENERGY: 3520 151.5685 332.7525 307.6125 19.0489 -2043.5596 4.8793 0.0000 0.0000 226.6611 -1001.0368 87.0031 ENERGY: 3530 155.7483 317.1184 305.7065 18.9124 -2039.7146 13.9633 0.0000 0.0000 227.4394 -1000.8264 87.3018 ENERGY: 3540 148.7189 327.2330 300.5753 16.2141 -2033.2435 8.9349 0.0000 0.0000 230.7600 -1000.8074 88.5764 ENERGY: 3550 157.3623 327.6878 304.7694 16.8300 -2049.7045 15.2813 0.0000 0.0000 226.9169 -1000.8567 87.1013 ENERGY: 3560 145.6759 321.2057 304.1588 16.6823 -2044.9809 21.5730 0.0000 0.0000 234.6967 -1000.9885 90.0875 ENERGY: 3570 152.3426 310.6895 303.9930 16.3259 -2040.9153 24.4700 0.0000 0.0000 232.1409 -1000.9534 89.1065 ENERGY: 3580 156.1242 315.9134 302.2857 19.9692 -2046.8778 20.0809 0.0000 0.0000 231.6478 -1000.8566 88.9172 ENERGY: 3590 148.9207 329.8113 301.8243 16.0011 -2042.5726 11.6350 0.0000 0.0000 233.4163 -1000.9639 89.5960 TIMING: 3600 CPU: 29.6717, 0.00631453/step Wall: 29.6717, 0.00631453/step, 0.00245565 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3600 142.6762 332.6953 299.3957 17.1705 -2035.4147 13.7905 0.0000 0.0000 228.6045 -1001.0821 87.7491 ENERGY: 3610 151.5379 329.5133 296.8414 17.8668 -2031.7530 5.3955 0.0000 0.0000 229.4825 -1001.1155 88.0861 ENERGY: 3620 151.1462 329.8170 295.3678 20.4178 -2029.9556 0.2454 0.0000 0.0000 231.9659 -1000.9956 89.0393 ENERGY: 3630 154.3244 322.0607 301.0940 17.1241 -2031.6671 3.9070 0.0000 0.0000 232.2279 -1000.9289 89.1399 ENERGY: 3640 160.1841 325.7243 304.6688 16.0705 -2042.6579 -0.7729 0.0000 0.0000 235.6711 -1001.1120 90.4615 ENERGY: 3650 157.0998 321.8128 301.0560 18.4395 -2039.6772 5.4958 0.0000 0.0000 234.5089 -1001.2644 90.0154 ENERGY: 3660 152.7478 340.3166 297.2152 16.2259 -2036.5067 -3.9419 0.0000 0.0000 232.7527 -1001.1905 89.3413 ENERGY: 3670 157.3254 330.3571 294.8103 15.0864 -2031.7532 -1.9831 0.0000 0.0000 235.1952 -1000.9619 90.2789 ENERGY: 3680 164.3023 339.4594 291.9396 15.5378 -2050.5336 6.2735 0.0000 0.0000 232.1148 -1000.9062 89.0965 ENERGY: 3690 158.9665 337.7440 295.1163 18.0064 -2039.3945 5.2014 0.0000 0.0000 223.3261 -1001.0338 85.7230 TIMING: 3700 CPU: 30.3098, 0.00638093/step Wall: 30.3098, 0.00638093/step, 0.00230422 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3700 167.5539 327.9132 293.3881 16.1942 -2038.3055 -1.2273 0.0000 0.0000 233.3023 -1001.1810 89.5523 ENERGY: 3710 166.3702 322.2494 288.3770 13.9345 -2032.1730 13.9578 0.0000 0.0000 226.3310 -1000.9531 86.8764 ENERGY: 3720 153.7009 323.6909 291.1535 15.9298 -2032.6607 19.2108 0.0000 0.0000 228.1575 -1000.8172 87.5775 ENERGY: 3730 157.6010 324.2323 292.4509 17.6041 -2037.3352 13.8027 0.0000 0.0000 230.6707 -1000.9735 88.5422 ENERGY: 3740 154.0622 332.7462 291.0860 15.6508 -2046.3657 10.6696 0.0000 0.0000 240.9350 -1001.2158 92.4821 ENERGY: 3750 168.8386 334.2894 291.7558 13.6756 -2048.0569 5.4478 0.0000 0.0000 232.9112 -1001.1385 89.4022 ENERGY: 3760 164.9934 324.2647 298.6539 13.8672 -2043.9856 11.7905 0.0000 0.0000 229.3702 -1001.0458 88.0430 ENERGY: 3770 164.3603 344.4094 297.0223 13.3667 -2052.7659 2.8134 0.0000 0.0000 229.7322 -1001.0615 88.1819 ENERGY: 3780 162.3587 331.9048 290.2262 14.8301 -2052.9133 16.0831 0.0000 0.0000 236.4406 -1001.0699 90.7569 ENERGY: 3790 153.3157 326.1445 294.3644 16.7691 -2041.0576 12.6691 0.0000 0.0000 236.7950 -1000.9998 90.8930 TIMING: 3800 CPU: 30.9346, 0.00624776/step Wall: 30.9346, 0.00624777/step, 0.00208259 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3800 150.6809 326.4466 292.9933 14.2585 -2040.7264 18.9211 0.0000 0.0000 236.4559 -1000.9701 90.7628 ENERGY: 3810 158.8472 334.8180 293.0286 14.2641 -2040.6239 6.4324 0.0000 0.0000 232.1489 -1001.0847 89.1096 ENERGY: 3820 160.5246 325.7497 297.4363 15.0894 -2028.6915 -7.1514 0.0000 0.0000 235.8060 -1001.2370 90.5133 ENERGY: 3830 162.2685 324.6377 298.8130 17.0163 -2029.0030 -2.6766 0.0000 0.0000 227.9960 -1000.9481 87.5155 ENERGY: 3840 172.1587 342.0445 301.5523 15.7303 -2046.4433 -12.5657 0.0000 0.0000 226.8012 -1000.7220 87.0569 ENERGY: 3850 164.2238 343.7626 307.4982 15.8987 -2046.3920 -12.5768 0.0000 0.0000 226.6773 -1000.9080 87.0093 ENERGY: 3860 155.0105 331.0620 308.3805 16.5937 -2041.7993 -7.0343 0.0000 0.0000 236.6335 -1001.1534 90.8310 ENERGY: 3870 167.9851 334.7810 305.4024 15.2722 -2040.9303 -10.1746 0.0000 0.0000 226.7460 -1000.9181 87.0357 ENERGY: 3880 167.5962 339.1308 303.1232 17.3036 -2044.3450 -9.6251 0.0000 0.0000 226.1153 -1000.7011 86.7936 ENERGY: 3890 155.7773 341.8737 299.1723 16.0561 -2047.8733 0.0860 0.0000 0.0000 233.9468 -1000.9612 89.7997 TIMING: 3900 CPU: 31.5607, 0.0062612/step Wall: 31.5607, 0.00626119/step, 0.00191314 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3900 157.8031 328.3970 299.9813 15.0847 -2050.8056 9.1016 0.0000 0.0000 239.0535 -1001.3844 91.7599 ENERGY: 3910 150.6740 336.9605 299.1125 14.7369 -2046.3130 9.0759 0.0000 0.0000 234.4222 -1001.3310 89.9822 ENERGY: 3920 146.6376 337.4094 296.6643 13.5411 -2042.6807 13.4808 0.0000 0.0000 234.0261 -1000.9213 89.8301 ENERGY: 3930 161.0551 323.5263 296.8910 16.5867 -2051.4094 17.0463 0.0000 0.0000 235.4894 -1000.8146 90.3918 ENERGY: 3940 147.5986 334.7914 297.7313 15.3987 -2041.8938 8.5127 0.0000 0.0000 236.6812 -1001.1799 90.8493 ENERGY: 3950 152.1662 323.6240 297.9461 15.4050 -2032.9994 6.6127 0.0000 0.0000 235.8222 -1001.4233 90.5196 ENERGY: 3960 154.1268 327.7263 296.2976 15.7820 -2041.5056 15.1320 0.0000 0.0000 231.2282 -1001.2127 88.7562 ENERGY: 3970 157.3493 320.9065 302.4147 16.6620 -2037.4132 15.9120 0.0000 0.0000 223.2426 -1000.9261 85.6909 ENERGY: 3980 156.9263 323.3124 302.3131 13.3359 -2033.3035 11.7789 0.0000 0.0000 224.6890 -1000.9478 86.2461 ENERGY: 3990 151.7425 320.2845 299.2545 14.2406 -2021.4118 8.8804 0.0000 0.0000 225.8408 -1001.1685 86.6882 WRITING COORDINATES TO DCD FILE AT STEP 4000 REASSIGNING VELOCITIES AT STEP 4000 TO 125 KELVIN. TIMING: 4000 CPU: 32.1946, 0.00633848/step Wall: 32.1946, 0.00633848/step, 0.00176069 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4000 158.9836 319.2798 298.9308 15.5389 -2037.8312 10.1779 0.0000 0.0000 314.7621 -920.1582 120.8203 ENERGY: 4010 173.9878 333.8065 305.7097 15.4621 -2021.2377 6.0262 0.0000 0.0000 267.3356 -918.9098 102.6159 ENERGY: 4020 186.2347 338.4170 303.2303 14.7182 -2030.8758 10.5807 0.0000 0.0000 259.6804 -918.0146 99.6774 ENERGY: 4030 177.1862 340.8550 298.4365 17.0664 -2035.3927 18.8623 0.0000 0.0000 264.4796 -918.5067 101.5196 ENERGY: 4040 176.4962 336.4877 292.9078 16.0312 -2040.6622 18.9828 0.0000 0.0000 280.5382 -919.2184 107.6836 ENERGY: 4050 177.7997 353.7000 294.9977 17.2755 -2047.1521 14.9882 0.0000 0.0000 269.5962 -918.7949 103.4836 ENERGY: 4060 187.1691 347.7891 295.3974 15.1683 -2056.1072 25.3901 0.0000 0.0000 267.0718 -918.1215 102.5146 ENERGY: 4070 172.2796 347.4267 292.6611 16.1115 -2048.7138 26.4768 0.0000 0.0000 275.4363 -918.3218 105.7253 ENERGY: 4080 165.7244 347.8441 291.7258 17.0777 -2031.4155 14.6587 0.0000 0.0000 275.4494 -918.9353 105.7303 ENERGY: 4090 169.3005 347.0607 295.4668 17.1695 -2035.5362 4.1078 0.0000 0.0000 283.3735 -919.0574 108.7720 TIMING: 4100 CPU: 32.827, 0.00632426/step Wall: 32.827, 0.00632426/step, 0.00158106 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4100 185.0392 341.4347 299.6637 17.1548 -2038.9643 11.8637 0.0000 0.0000 265.3370 -918.4712 101.8487 ENERGY: 4110 183.6719 350.0780 300.9667 17.9647 -2033.2897 0.4775 0.0000 0.0000 261.9814 -918.1496 100.5607 ENERGY: 4120 183.7403 348.2198 301.0420 17.8637 -2028.0000 -1.2996 0.0000 0.0000 260.0987 -918.3350 99.8380 ENERGY: 4130 180.1441 353.7583 297.9204 14.3944 -2030.1977 2.2784 0.0000 0.0000 263.0836 -918.6185 100.9838 ENERGY: 4140 169.5127 328.2206 300.0003 15.3862 -2021.7856 17.5617 0.0000 0.0000 272.4241 -918.6800 104.5691 ENERGY: 4150 179.9475 362.2465 303.6510 18.5376 -2040.8275 -0.6262 0.0000 0.0000 258.8556 -918.2155 99.3608 ENERGY: 4160 186.9701 356.4072 302.6923 17.3439 -2042.4792 4.9707 0.0000 0.0000 256.0928 -918.0022 98.3004 ENERGY: 4170 179.5051 351.9035 304.0337 15.6878 -2033.7191 -0.7384 0.0000 0.0000 265.0164 -918.3109 101.7257 ENERGY: 4180 187.0906 340.3666 301.2135 15.8728 -2026.1354 5.1109 0.0000 0.0000 257.9874 -918.4935 99.0276 ENERGY: 4190 186.1786 352.9990 293.8658 14.8705 -2034.9009 2.1551 0.0000 0.0000 266.4159 -918.4159 102.2628 Info: Load balance cycle 3 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 233=3.35 dCurOverload=3.34862 max=0.513918 avg=0.153472 Info: Ignoring donor 0 because no computes Info: Refinement at overLoad=1.02 Info: min = 1.81913e-05 processor 25 Info: max = 0.368677 processor 0 Info: total = 9.82219 average = 0.153472 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=3.35 Info: min = 1.81913e-05 processor 25 Info: max = 0.368677 processor 0 Info: total = 9.82219 average = 0.153472 Info: Testing curOverload 116=2.18 [min,max]=0, 233 Info: Ignoring donor 0 because no computes Info: Refinement at overLoad=2.18 Info: min = 1.81913e-05 processor 25 Info: max = 0.368677 processor 0 Info: total = 9.82219 average = 0.153472 Info: Testing curOverload 58=1.6 [min,max]=0, 116 Info: Ignoring donor 0 because no computes Info: Refinement at overLoad=1.6 Info: min = 1.81913e-05 processor 25 Info: max = 0.368677 processor 0 Info: total = 9.82219 average = 0.153472 Info: Refine: No solution found for overLoad = 1.6 Info: Testing curOverload 87=1.89 [min,max]=58, 116 Info: Ignoring donor 0 because no computes Info: Refinement at overLoad=1.89 Info: min = 1.81913e-05 processor 25 Info: max = 0.368677 processor 0 Info: total = 9.82219 average = 0.153472 Info: Testing curOverload 72=1.74 [min,max]=58, 87 Info: Ignoring donor 0 because no computes Info: Refinement at overLoad=1.74 Info: min = 1.81913e-05 processor 25 Info: max = 0.368677 processor 0 Info: total = 9.82219 average = 0.153472 Info: Refine: No solution found for overLoad = 1.74 Info: Testing curOverload 79=1.81 [min,max]=72, 87 Info: Ignoring donor 0 because no computes Info: Refinement at overLoad=1.81 Info: min = 1.81913e-05 processor 25 Info: max = 0.368677 processor 0 Info: total = 9.82219 average = 0.153472 Info: Refine: No solution found for overLoad = 1.81 Info: Testing curOverload 83=1.85 [min,max]=79, 87 Info: Ignoring donor 0 because no computes Info: Refinement at overLoad=1.85 Info: min = 1.81913e-05 processor 25 Info: max = 0.368677 processor 0 Info: total = 9.82219 average = 0.153472 Info: Refine: No solution found for overLoad = 1.85 Info: Testing curOverload 85=1.87 [min,max]=83, 87 Info: Ignoring donor 0 because no computes Info: Refinement at overLoad=1.87 Info: min = 1.81913e-05 processor 25 Info: max = 0.368677 processor 0 Info: total = 9.82219 average = 0.153472 Info: Refine: No solution found for overLoad = 1.87 Info: Testing curOverload 86=1.88 [min,max]=85, 87 Info: Ignoring donor 0 because no computes Info: Refinement at overLoad=1.88 Info: min = 1.81913e-05 processor 25 Info: max = 0.368677 processor 0 Info: total = 9.82219 average = 0.153472 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 5 has NO moveable computes. Info: Warning: Processor 9 has NO moveable computes. Info: Warning: Processor 11 has NO moveable computes. Info: Warning: Processor 12 has NO moveable computes. Info: Warning: Processor 15 has NO moveable computes. Info: Warning: Processor 18 has NO moveable computes. Info: Warning: Processor 21 has NO moveable computes. Info: Warning: Processor 25 has NO moveable computes. Info: Warning: Processor 29 has NO moveable computes. Info: Warning: Processor 31 has NO moveable computes. Info: Warning: Processor 33 has NO moveable computes. Info: Warning: Processor 37 has NO moveable computes. Info: Warning: Processor 39 has NO moveable computes. Info: Warning: Processor 41 has NO moveable computes. Info: Warning: Processor 43 has NO moveable computes. Info: Warning: Processor 44 has NO moveable computes. TIMING: 4200 CPU: 33.4554, 0.00628462/step Wall: 33.4554, 0.00628463/step, 0.00139658 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4200 174.8454 342.5862 295.2177 16.7061 -2021.0368 8.4992 0.0000 0.0000 264.9161 -918.2661 101.6871 ENERGY: 4210 173.0151 349.2595 295.9757 16.9647 -2032.7579 9.2249 0.0000 0.0000 269.7660 -918.5519 103.5488 ENERGY: 4220 181.1418 341.6364 292.4550 16.1698 -2036.3972 12.0104 0.0000 0.0000 274.1654 -918.8183 105.2374 ENERGY: 4230 183.5305 354.7724 294.4381 14.6064 -2032.5908 5.8830 0.0000 0.0000 260.8725 -918.4880 100.1350 ENERGY: 4240 174.5623 360.2505 296.4319 14.1984 -2026.7700 -3.5695 0.0000 0.0000 266.6496 -918.2469 102.3525 ENERGY: 4250 181.1391 348.3126 296.7693 18.4936 -2027.7220 -4.8436 0.0000 0.0000 269.4304 -918.4206 103.4199 ENERGY: 4260 173.7557 346.8186 298.3740 16.1703 -2027.8776 -0.9451 0.0000 0.0000 274.9662 -918.7378 105.5448 ENERGY: 4270 182.7220 333.5615 295.4223 16.2545 -2024.3083 7.6383 0.0000 0.0000 270.0751 -918.6345 103.6674 ENERGY: 4280 178.6262 341.7921 292.3625 16.8228 -2020.6765 6.6514 0.0000 0.0000 265.9560 -918.4657 102.0863 ENERGY: 4290 181.6461 342.2836 289.4978 18.2338 -2013.5515 1.6523 0.0000 0.0000 261.5745 -918.6634 100.4045 TIMING: 4300 CPU: 34.0233, 0.005679/step Wall: 34.0233, 0.00567898/step, 0.00110425 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4300 162.3925 359.9401 288.4796 16.7989 -2018.0324 0.4763 0.0000 0.0000 270.9372 -919.0078 103.9983 ENERGY: 4310 169.6468 351.7992 296.7379 18.2814 -2018.1580 -4.0595 0.0000 0.0000 266.9769 -918.7753 102.4782 ENERGY: 4320 180.9920 355.3730 296.7698 16.7097 -2022.1913 -6.9335 0.0000 0.0000 260.9268 -918.3536 100.1559 ENERGY: 4330 177.6431 345.9209 292.6686 17.9296 -2012.6518 -11.6437 0.0000 0.0000 271.4591 -918.6743 104.1987 ENERGY: 4340 174.5826 351.2781 291.7678 17.6530 -2011.3837 -6.7978 0.0000 0.0000 263.9429 -918.9571 101.3136 ENERGY: 4350 181.1958 342.1114 294.5069 18.6155 -2027.4431 -1.8009 0.0000 0.0000 273.9810 -918.8336 105.1667 ENERGY: 4360 183.0422 340.6641 301.3725 15.2721 -2026.3661 0.2137 0.0000 0.0000 267.3676 -918.4340 102.6282 ENERGY: 4370 183.5014 334.8294 301.6960 14.5449 -2027.0892 3.1980 0.0000 0.0000 270.7978 -918.5216 103.9448 ENERGY: 4380 170.6536 333.1577 297.8878 17.6602 -2016.4842 5.5206 0.0000 0.0000 272.8468 -918.7576 104.7313 ENERGY: 4390 169.6721 332.5399 297.2562 21.0667 -2017.7155 10.1280 0.0000 0.0000 268.5103 -918.5423 103.0667 TIMING: 4400 CPU: 34.6032, 0.00579806/step Wall: 34.6031, 0.00579807/step, 0.000966345 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4400 167.5999 333.5561 301.9882 17.2126 -2017.4197 15.8850 0.0000 0.0000 262.8978 -918.2801 100.9124 ENERGY: 4410 164.7558 338.8322 293.2184 15.9628 -2025.4801 19.1973 0.0000 0.0000 275.0561 -918.4575 105.5793 ENERGY: 4420 173.9788 333.2522 296.3515 18.7780 -2030.5072 18.2105 0.0000 0.0000 271.2831 -918.6530 104.1311 ENERGY: 4430 169.1175 335.5033 294.7343 17.1380 -2034.7035 15.8662 0.0000 0.0000 283.5896 -918.7545 108.8549 ENERGY: 4440 175.5440 332.7564 296.3164 16.9968 -2030.8504 13.8867 0.0000 0.0000 276.7385 -918.6116 106.2251 ENERGY: 4450 169.6662 350.7909 297.6517 17.1073 -2036.8551 10.1680 0.0000 0.0000 272.9764 -918.4945 104.7810 ENERGY: 4460 176.5299 341.1612 298.8573 17.0326 -2032.7036 17.9306 0.0000 0.0000 262.9142 -918.2779 100.9187 ENERGY: 4470 168.7001 336.1955 304.7579 18.5660 -2033.3931 18.9143 0.0000 0.0000 267.9917 -918.2675 102.8677 ENERGY: 4480 174.6674 338.8574 302.7459 16.5730 -2021.6757 8.1060 0.0000 0.0000 262.2518 -918.4744 100.6644 ENERGY: 4490 168.2552 344.9623 309.2191 16.9202 -2039.6929 8.7450 0.0000 0.0000 272.8235 -918.7676 104.7224 TIMING: 4500 CPU: 35.2016, 0.00598455/step Wall: 35.2016, 0.00598456/step, 0.000831189 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4500 179.7918 322.6138 306.9238 15.5472 -2031.2560 8.1654 0.0000 0.0000 279.5557 -918.6583 107.3065 ENERGY: 4510 183.3240 334.3828 301.0409 16.7662 -2031.3346 3.4643 0.0000 0.0000 273.8132 -918.5433 105.1023 ENERGY: 4520 172.8639 354.1807 299.0034 19.5926 -2034.9315 -1.4858 0.0000 0.0000 272.1623 -918.6144 104.4686 ENERGY: 4530 173.9040 355.7658 298.7540 19.3876 -2035.1160 0.9615 0.0000 0.0000 267.8095 -918.5335 102.7978 ENERGY: 4540 179.3742 345.3274 298.4292 16.9276 -2034.2803 14.4576 0.0000 0.0000 261.4466 -918.3177 100.3554 ENERGY: 4550 185.5894 346.0979 300.0817 17.8716 -2029.6448 9.7351 0.0000 0.0000 252.0588 -918.2102 96.7519 ENERGY: 4560 177.3872 350.6899 299.8714 19.4863 -2033.3484 -2.8141 0.0000 0.0000 270.1030 -918.6248 103.6781 ENERGY: 4570 174.8101 346.6922 297.2970 17.0501 -2027.7241 2.1834 0.0000 0.0000 270.9346 -918.7566 103.9973 ENERGY: 4580 180.1397 340.9356 301.0060 14.7268 -2026.4824 3.2308 0.0000 0.0000 267.9635 -918.4800 102.8569 ENERGY: 4590 180.1105 340.2526 305.3623 17.4465 -2021.7761 1.0732 0.0000 0.0000 259.2486 -918.2823 99.5117 TIMING: 4600 CPU: 35.8173, 0.0061565/step Wall: 35.8173, 0.0061565/step, 0.000684056 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4600 167.9061 356.1612 299.6654 21.8450 -2029.2633 -3.2820 0.0000 0.0000 268.3833 -918.5843 103.0180 ENERGY: 4610 159.6838 347.4641 298.7939 16.6245 -2029.5313 13.3280 0.0000 0.0000 274.9118 -918.7253 105.5240 ENERGY: 4620 172.3699 328.0352 302.8931 15.8099 -2033.1210 22.2597 0.0000 0.0000 273.2899 -918.4632 104.9014 ENERGY: 4630 170.4489 344.7555 299.9711 17.4537 -2038.1711 20.1582 0.0000 0.0000 267.0350 -918.3488 102.5005 ENERGY: 4640 172.7001 349.2258 297.9797 17.9067 -2042.1655 14.3682 0.0000 0.0000 271.3434 -918.6418 104.1542 ENERGY: 4650 174.8153 334.0594 295.2542 19.6044 -2026.6880 9.9281 0.0000 0.0000 274.1440 -918.8825 105.2292 ENERGY: 4660 170.1150 344.9843 296.6201 18.5737 -2037.8119 9.5361 0.0000 0.0000 279.1082 -918.8745 107.1347 ENERGY: 4670 178.7073 350.6506 294.2588 17.0559 -2035.3889 11.1632 0.0000 0.0000 265.0207 -918.5322 101.7273 ENERGY: 4680 178.6202 373.5499 293.4029 17.8143 -2040.5564 -3.6995 0.0000 0.0000 262.5381 -918.3304 100.7743 ENERGY: 4690 186.3644 353.4335 291.4820 17.4489 -2025.1163 -5.9683 0.0000 0.0000 263.9152 -918.4407 101.3030 TIMING: 4700 CPU: 36.4174, 0.00600133/step Wall: 36.4174, 0.00600132/step, 0.00050011 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4700 187.0049 344.0854 293.1453 16.6944 -2024.6292 -8.0949 0.0000 0.0000 273.0547 -918.7395 104.8111 ENERGY: 4710 185.5146 346.3998 295.9078 16.3213 -2023.9200 -9.2160 0.0000 0.0000 270.2672 -918.7252 103.7411 ENERGY: 4720 186.8889 341.1814 298.5500 17.7837 -2028.6730 -8.2031 0.0000 0.0000 273.9468 -918.5253 105.1536 ENERGY: 4730 171.6193 351.0636 295.9172 16.0615 -2027.3844 -0.0765 0.0000 0.0000 274.2580 -918.5413 105.2730 ENERGY: 4740 175.5303 340.5060 296.0250 14.8292 -2021.0365 3.3408 0.0000 0.0000 272.0958 -918.7094 104.4431 ENERGY: 4750 173.3407 339.6564 299.8385 19.9377 -2027.9618 -3.0501 0.0000 0.0000 279.4510 -918.7876 107.2663 ENERGY: 4760 186.7759 334.4851 299.5601 17.5341 -2024.3331 -1.1710 0.0000 0.0000 268.6511 -918.4978 103.1208 ENERGY: 4770 184.3631 347.0230 296.1382 16.0757 -2028.7613 -4.0824 0.0000 0.0000 270.8956 -918.3480 103.9823 ENERGY: 4780 181.8823 348.2980 296.9724 17.2850 -2034.1056 -3.4491 0.0000 0.0000 274.6607 -918.4563 105.4276 ENERGY: 4790 170.0703 360.3934 304.0682 17.1537 -2044.3510 -2.4335 0.0000 0.0000 276.4032 -918.6956 106.0964 TIMING: 4800 CPU: 36.9872, 0.0056986/step Wall: 36.9872, 0.0056986/step, 0.000316589 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4800 186.5260 349.1812 299.0392 16.8352 -2045.2781 1.1225 0.0000 0.0000 273.7254 -918.8487 105.0686 ENERGY: 4810 180.0539 358.9759 304.2002 17.4241 -2042.1931 0.4619 0.0000 0.0000 262.4182 -918.6590 100.7283 ENERGY: 4820 185.2283 353.4657 307.1490 17.9888 -2043.4853 -1.0060 0.0000 0.0000 262.1896 -918.4697 100.6406 ENERGY: 4830 184.6896 346.5089 301.9988 17.4595 -2048.0126 3.7175 0.0000 0.0000 275.1284 -918.5099 105.6071 ENERGY: 4840 191.5130 344.6714 304.4150 16.1625 -2047.6689 6.6352 0.0000 0.0000 265.7210 -918.5508 101.9961 ENERGY: 4850 180.0879 350.1829 301.2070 15.3497 -2044.9703 8.5141 0.0000 0.0000 270.9150 -918.7136 103.9898 ENERGY: 4860 184.1442 342.1498 297.0661 17.0432 -2044.2546 11.2025 0.0000 0.0000 273.8610 -918.7878 105.1206 ENERGY: 4870 167.9198 346.5734 292.9714 21.6244 -2031.1717 13.3513 0.0000 0.0000 270.0343 -918.6969 103.6518 ENERGY: 4880 177.9899 341.9438 295.5188 19.0476 -2030.1284 10.2900 0.0000 0.0000 266.7615 -918.5768 102.3955 ENERGY: 4890 186.3383 330.4588 296.3013 16.1692 -2030.7781 3.2636 0.0000 0.0000 279.5893 -918.6576 107.3194 TIMING: 4900 CPU: 37.5694, 0.00582161/step Wall: 37.5694, 0.0058216/step, 0.000161711 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4900 178.7570 336.4639 298.9205 17.9209 -2024.9732 -0.1894 0.0000 0.0000 274.4205 -918.6798 105.3354 ENERGY: 4910 181.1061 330.3291 297.9517 17.8576 -2028.8322 8.7982 0.0000 0.0000 274.1734 -918.6161 105.2405 ENERGY: 4920 189.7709 342.0511 296.2529 19.9132 -2039.3791 5.0930 0.0000 0.0000 267.7500 -918.5482 102.7749 ENERGY: 4930 183.7239 331.2702 297.6117 14.9351 -2031.5515 10.0572 0.0000 0.0000 275.2954 -918.6580 105.6712 ENERGY: 4940 168.6120 349.8413 300.3313 17.7822 -2035.7980 8.6733 0.0000 0.0000 271.8627 -918.6952 104.3536 ENERGY: 4950 184.2420 337.6188 301.3041 19.1705 -2044.0784 10.8693 0.0000 0.0000 272.2050 -918.6687 104.4850 ENERGY: 4960 180.9827 340.9854 304.9566 18.9329 -2045.0083 8.6314 0.0000 0.0000 271.9249 -918.5944 104.3775 ENERGY: 4970 178.2224 339.9006 301.9410 15.8048 -2031.9516 7.3814 0.0000 0.0000 270.1759 -918.5254 103.7061 ENERGY: 4980 178.1650 324.2438 302.7045 17.5006 -2020.0118 7.3281 0.0000 0.0000 271.5069 -918.5629 104.2170 ENERGY: 4990 187.2392 334.2545 299.6545 17.7975 -2020.9834 -3.6904 0.0000 0.0000 267.0754 -918.6526 102.5160 REASSIGNING VELOCITIES AT STEP 5000 TO 150 KELVIN. TIMING: 5000 CPU: 38.1646, 0.00595238/step Wall: 38.1646, 0.00595239/step, 0 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 5000 170.8879 344.6698 295.7406 15.1624 -2020.4728 0.6593 0.0000 0.0000 409.6061 -783.7468 157.2259 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: 38.220890 CPUTime: 38.220921 Memory: 63279 kB