Started VMI on node cn455(4) IInfo: Removing unused proxy 6 on Pe(17). 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 cn451(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 32 cn451 jphillip Info: Running on 32 processors. Info: 54183 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 54399 kB of memory in use. Info: Entering startup phase 1 with 54399 kB of memory in use. Info: Entering startup phase 2 with 55207 kB of memory in use. Info: Entering startup phase 3 with 55207 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 55207 kB of memory in use. Info: Entering startup phase 5 with 55207 kB of memory in use. Info: Entering startup phase 6 with 55207 kB of memory in use. Info: Entering startup phase 7 with 55207 kB of memory in use. Warning: NONZERO IMPRECISION IN COULOMB TABLE: 3.30872e-24 0 Info: Entering startup phase 8 with 55207 kB of memory in use. Info: Finished startup with 55511 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 179=2.81 dCurOverload=2.80104 max=0.70337 avg=0.251111 Info: Refinement at overLoad=1.02 Info: min = 5.94974e-05 processor 22 Info: max = 0.70337 processor 31 Info: total = 8.03554 average = 0.251111 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=2.81 Info: min = 5.94974e-05 processor 22 Info: max = 0.70337 processor 31 Info: total = 8.03554 average = 0.251111 Info: Testing curOverload 89=1.91 [min,max]=0, 179 Info: Refinement at overLoad=1.91 Info: min = 5.94974e-05 processor 22 Info: max = 0.370772 processor 31 Info: total = 8.03554 average = 0.251111 Info: Testing curOverload 44=1.46 [min,max]=0, 89 Info: Refinement at overLoad=1.46 Info: min = 5.94974e-05 processor 22 Info: max = 0.370772 processor 31 Info: total = 8.03554 average = 0.251111 Info: Refine: No solution found for overLoad = 1.46 Info: Testing curOverload 66=1.68 [min,max]=44, 89 Info: Refinement at overLoad=1.68 Info: min = 5.94974e-05 processor 22 Info: max = 0.370772 processor 31 Info: total = 8.03554 average = 0.251111 Info: Testing curOverload 55=1.57 [min,max]=44, 66 Info: Refinement at overLoad=1.57 Info: min = 5.94974e-05 processor 22 Info: max = 0.370772 processor 31 Info: total = 8.03554 average = 0.251111 Info: Testing curOverload 49=1.51 [min,max]=44, 55 Info: Refinement at overLoad=1.51 Info: min = 5.94974e-05 processor 22 Info: max = 0.370772 processor 31 Info: total = 8.03554 average = 0.251111 Info: Testing curOverload 46=1.48 [min,max]=44, 49 Info: Refinement at overLoad=1.48 Info: min = 5.94974e-05 processor 22 Info: max = 0.370772 processor 31 Info: total = 8.03554 average = 0.251111 Info: Testing curOverload 45=1.47 [min,max]=44, 46 Info: Refinement at overLoad=1.47 Info: min = 5.94974e-05 processor 22 Info: max = 0.370772 processor 31 Info: total = 8.03554 average = 0.251111 Info: Refine: No solution found for overLoad = 1.47 Alg7 finish time: 0.002566. Info: Warning: Processor 22 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: Initial time: 32 CPUs 0.0192534 s/step 0.22284 days/ns 55511 kB memory TIMING: 100 CPU: 5.55971, 0.0193957/step Wall: 5.55971, 0.0193957/step, 0.0263997 hours remaining, 55511 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 45=1.47 dCurOverload=1.466 max=0.432463 avg=0.294994 Info: Refinement at overLoad=1.02 Info: min = 0.135952 processor 4 Info: max = 0.344208 processor 31 Info: total = 9.43981 average = 0.294994 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=1.47 Info: min = 0.135952 processor 4 Info: max = 0.344208 processor 31 Info: total = 9.43981 average = 0.294994 Info: Testing curOverload 22=1.24 [min,max]=0, 45 Info: Refinement at overLoad=1.24 Info: min = 0.135952 processor 4 Info: max = 0.344208 processor 31 Info: total = 9.43981 average = 0.294994 Info: Testing curOverload 11=1.13 [min,max]=0, 22 Info: Refinement at overLoad=1.13 Info: min = 0.135952 processor 4 Info: max = 0.344208 processor 31 Info: total = 9.43981 average = 0.294994 Info: Refine: No solution found for overLoad = 1.13 Info: Testing curOverload 16=1.18 [min,max]=11, 22 Info: Refinement at overLoad=1.18 Info: min = 0.135952 processor 4 Info: max = 0.344208 processor 31 Info: total = 9.43981 average = 0.294994 Info: Testing curOverload 13=1.15 [min,max]=11, 16 Info: Refinement at overLoad=1.15 Info: min = 0.135952 processor 4 Info: max = 0.344208 processor 31 Info: total = 9.43981 average = 0.294994 Info: Refine: No solution found for overLoad = 1.15 Info: Testing curOverload 14=1.16 [min,max]=13, 16 Info: Refinement at overLoad=1.16 Info: min = 0.135952 processor 4 Info: max = 0.344208 processor 31 Info: total = 9.43981 average = 0.294994 Info: Refine: No solution found for overLoad = 1.16 Info: Testing curOverload 15=1.17 [min,max]=14, 16 Info: Refinement at overLoad=1.17 Info: min = 0.135952 processor 4 Info: max = 0.344208 processor 31 Info: total = 9.43981 average = 0.294994 Info: Warning: Processor 2 has NO moveable computes. Info: Warning: Processor 4 has NO moveable computes. Info: Warning: Processor 7 has NO moveable computes. TIMING: 200 CPU: 6.15239, 0.00592681/step Wall: 6.15239, 0.00592681/step, 0.00790241 hours remaining, 55511 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: 32 CPUs 0.00578028 s/step 0.0669014 days/ns 55511 kB memory TIMING: 300 CPU: 6.73054, 0.00578144/step Wall: 6.73054, 0.00578144/step, 0.00754799 hours remaining, 55511 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: 7.31287, 0.00582336/step Wall: 7.31287, 0.00582336/step, 0.00744096 hours remaining, 55511 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: 32 CPUs 0.0058661 s/step 0.0678947 days/ns 55511 kB memory TIMING: 500 CPU: 7.8996, 0.00586727/step Wall: 7.8996, 0.00586728/step, 0.0073341 hours remaining, 55511 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: 8.4823, 0.00582705/step Wall: 8.4823, 0.00582704/step, 0.00712194 hours remaining, 55511 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: 9.06348, 0.00581176/step Wall: 9.06348, 0.00581176/step, 0.00694182 hours remaining, 55511 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: 9.6462, 0.00582723/step Wall: 9.6462, 0.00582723/step, 0.00679844 hours remaining, 55511 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: 10.2186, 0.00572374/step Wall: 10.2186, 0.00572374/step, 0.0065187 hours remaining, 55511 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 REASSIGNING VELOCITIES AT STEP 1000 TO 50 KELVIN. TIMING: 1000 CPU: 10.7883, 0.00569683/step Wall: 10.7883, 0.00569683/step, 0.00632981 hours remaining, 55511 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 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 1000 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: 11.3605, 0.00572281/step Wall: 11.3605, 0.00572282/step, 0.00619972 hours remaining, 55511 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: 11.9269, 0.00566361/step Wall: 11.9269, 0.00566361/step, 0.00597825 hours remaining, 55511 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: 12.4958, 0.00568877/step Wall: 12.4958, 0.00568877/step, 0.00584679 hours remaining, 55511 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: 13.068, 0.00572232/step Wall: 13.068, 0.00572231/step, 0.00572231 hours remaining, 55511 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: 13.646, 0.00578038/step Wall: 13.646, 0.00578038/step, 0.00561981 hours remaining, 55511 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: 14.2205, 0.00574491/step Wall: 14.2205, 0.00574491/step, 0.00542575 hours remaining, 55511 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: 14.8003, 0.0057981/step Wall: 14.8003, 0.0057981/step, 0.00531493 hours remaining, 55511 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: 15.3808, 0.00580412/step Wall: 15.3808, 0.00580412/step, 0.00515922 hours remaining, 55511 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: 15.964, 0.00583232/step Wall: 15.964, 0.00583233/step, 0.00502228 hours remaining, 55511 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: 16.5499, 0.00585953/step Wall: 16.5499, 0.00585952/step, 0.00488293 hours remaining, 55511 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: 17.1362, 0.00586236/step Wall: 17.1362, 0.00586237/step, 0.00472247 hours remaining, 55511 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: 17.7207, 0.00584494/step Wall: 17.7207, 0.00584493/step, 0.00454606 hours remaining, 55511 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: 18.3013, 0.00580653/step Wall: 18.3013, 0.00580653/step, 0.0043549 hours remaining, 55511 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: 18.8849, 0.00583574/step Wall: 18.8849, 0.00583575/step, 0.00421471 hours remaining, 55511 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: 19.4692, 0.00584264/step Wall: 19.4692, 0.00584264/step, 0.00405739 hours remaining, 55511 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: 20.0551, 0.00585946/step Wall: 20.0551, 0.00585945/step, 0.0039063 hours remaining, 55511 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: 20.642, 0.0058687/step Wall: 20.642, 0.0058687/step, 0.00374945 hours remaining, 55511 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: 21.2331, 0.0059116/step Wall: 21.2331, 0.00591161/step, 0.00361265 hours remaining, 55511 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: 21.8261, 0.00592937/step Wall: 21.8261, 0.00592936/step, 0.00345879 hours remaining, 55511 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 REASSIGNING VELOCITIES AT STEP 3000 TO 100 KELVIN. TIMING: 3000 CPU: 22.4137, 0.00587648/step Wall: 22.4137, 0.00587647/step, 0.00326471 hours remaining, 55511 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 WRITING COORDINATES TO DCD FILE AT STEP 3000 ENERGY: 3010 153.2525 333.0007 301.8998 18.7752 -2021.9211 1.2742 0.0000 0.0000 212.2351 -1001.4836 81.4657 ENERGY: 3020 159.1095 341.7975 295.0859 14.0964 -2022.8739 5.7282 0.0000 0.0000 206.2387 -1000.8177 79.1640 ENERGY: 3030 158.7163 335.2832 294.2560 12.8643 -2021.7537 9.7224 0.0000 0.0000 209.7794 -1001.1320 80.5231 ENERGY: 3040 162.5443 323.6454 305.6537 13.0556 -2033.2498 13.1467 0.0000 0.0000 213.6701 -1001.5341 82.0166 ENERGY: 3050 148.2466 329.9627 305.0801 13.7711 -2024.1027 6.9036 0.0000 0.0000 218.7121 -1001.4265 83.9519 ENERGY: 3060 150.3224 338.3034 304.5500 18.3180 -2027.9886 2.3935 0.0000 0.0000 213.0000 -1001.1012 81.7593 ENERGY: 3070 151.3178 326.9143 301.7586 14.1659 -2023.1818 5.1041 0.0000 0.0000 222.6682 -1001.2529 85.4704 ENERGY: 3080 158.6916 323.2097 297.7901 15.5701 -2021.7346 3.0769 0.0000 0.0000 221.9202 -1001.4760 85.1833 ENERGY: 3090 154.4307 337.9214 297.9648 14.6156 -2029.4687 8.9304 0.0000 0.0000 214.3099 -1001.2959 82.2621 TIMING: 3100 CPU: 22.9946, 0.00580843/step Wall: 22.9946, 0.00580845/step, 0.00306557 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3100 153.5786 339.1805 294.4562 14.4697 -2022.3263 13.0304 0.0000 0.0000 206.7058 -1000.9052 79.3433 ENERGY: 3110 156.8843 334.9896 291.4623 12.0537 -2022.3527 16.1849 0.0000 0.0000 209.9885 -1000.7895 80.6034 ENERGY: 3120 157.1016 324.1648 299.7961 16.2196 -2028.8410 21.6703 0.0000 0.0000 208.9886 -1000.9001 80.2196 ENERGY: 3130 153.4585 323.7758 302.1394 15.7578 -2033.4267 28.5192 0.0000 0.0000 208.7976 -1000.9783 80.1462 ENERGY: 3140 153.1766 315.1922 305.8676 13.4314 -2027.9663 23.3399 0.0000 0.0000 215.9542 -1001.0045 82.8933 ENERGY: 3150 150.7806 328.7525 303.0019 15.6309 -2030.9838 15.1816 0.0000 0.0000 216.6279 -1001.0084 83.1519 ENERGY: 3160 156.0084 322.0205 305.6383 14.5372 -2031.8016 15.8595 0.0000 0.0000 216.7123 -1001.0256 83.1843 ENERGY: 3170 156.9697 328.4547 310.7931 14.2272 -2029.7507 5.8977 0.0000 0.0000 212.5236 -1000.8847 81.5765 ENERGY: 3180 166.1495 340.0585 308.6093 14.4700 -2035.5970 -1.5306 0.0000 0.0000 207.1894 -1000.6509 79.5290 ENERGY: 3190 174.3010 346.0316 300.5817 17.3597 -2040.7605 -7.9773 0.0000 0.0000 209.8005 -1000.6631 80.5312 TIMING: 3200 CPU: 23.5715, 0.0057694/step Wall: 23.5715, 0.0057694/step, 0.0028847 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3200 172.5875 334.0727 300.3052 15.0595 -2031.4710 -4.0620 0.0000 0.0000 212.6407 -1000.8674 81.6214 ENERGY: 3210 157.0428 350.6298 300.7788 12.5683 -2034.1851 -6.8211 0.0000 0.0000 218.8970 -1001.0895 84.0229 ENERGY: 3220 162.8695 338.1095 298.2480 15.0779 -2031.6432 -3.9174 0.0000 0.0000 220.1440 -1001.1117 84.5015 ENERGY: 3230 162.4836 343.4250 295.9472 18.0659 -2034.3966 -7.9986 0.0000 0.0000 221.5335 -1000.9401 85.0349 ENERGY: 3240 162.3411 329.9192 294.2391 16.1083 -2030.8970 4.1744 0.0000 0.0000 223.2643 -1000.8507 85.6992 ENERGY: 3250 159.3648 339.2351 298.3197 11.9638 -2042.4203 3.0414 0.0000 0.0000 229.5306 -1000.9649 88.1045 ENERGY: 3260 161.6090 326.4311 297.6689 14.9322 -2041.8303 3.8024 0.0000 0.0000 236.3173 -1001.0694 90.7096 ENERGY: 3270 159.4801 323.1205 301.3190 17.5630 -2033.7723 2.4638 0.0000 0.0000 228.9861 -1000.8398 87.8955 ENERGY: 3280 170.7737 319.2520 300.8721 15.8673 -2035.6547 1.1334 0.0000 0.0000 227.1477 -1000.6085 87.1899 ENERGY: 3290 159.7208 325.8004 297.9221 14.7898 -2025.4786 -4.4932 0.0000 0.0000 230.8902 -1000.8486 88.6264 TIMING: 3300 CPU: 24.159, 0.00587524/step Wall: 24.159, 0.00587524/step, 0.00277442 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3300 153.4484 332.1773 300.5725 15.0447 -2032.3797 1.5695 0.0000 0.0000 228.3754 -1001.1920 87.6611 ENERGY: 3310 154.1643 331.6550 295.5947 17.0944 -2026.4733 -1.0740 0.0000 0.0000 227.8639 -1001.1750 87.4648 ENERGY: 3320 164.3555 347.8745 293.7838 16.7275 -2042.1086 -3.6814 0.0000 0.0000 222.2300 -1000.8188 85.3022 ENERGY: 3330 150.4982 334.7435 295.6246 17.9339 -2028.5800 9.4642 0.0000 0.0000 219.4935 -1000.8221 84.2518 ENERGY: 3340 147.5099 332.4000 295.1935 14.4180 -2035.1800 9.3112 0.0000 0.0000 235.1111 -1001.2363 90.2466 ENERGY: 3350 160.1960 333.6546 297.9347 16.0883 -2033.8800 -1.5930 0.0000 0.0000 226.3280 -1001.2715 86.8752 ENERGY: 3360 152.7915 334.3264 296.1698 18.8190 -2033.6616 -5.6279 0.0000 0.0000 236.0878 -1001.0949 90.6215 ENERGY: 3370 150.1343 316.6803 299.9513 18.7152 -2024.0500 7.7463 0.0000 0.0000 229.9027 -1000.9199 88.2474 ENERGY: 3380 158.3757 313.4270 304.2507 13.7394 -2041.5292 11.5765 0.0000 0.0000 238.9977 -1001.1621 91.7385 ENERGY: 3390 147.1472 332.2970 302.7062 13.8333 -2042.6567 6.5958 0.0000 0.0000 238.8619 -1001.2153 91.6863 TIMING: 3400 CPU: 24.745, 0.00585942/step Wall: 24.745, 0.00585942/step, 0.00260419 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3400 144.7389 329.6579 305.7690 19.4867 -2047.1902 12.6854 0.0000 0.0000 233.9050 -1000.9472 89.7836 ENERGY: 3410 158.5833 324.3932 307.2237 15.8439 -2053.5531 17.3798 0.0000 0.0000 229.3172 -1000.8121 88.0226 ENERGY: 3420 160.9061 326.9292 303.9539 13.7260 -2048.2577 12.1635 0.0000 0.0000 229.6216 -1000.9573 88.1395 ENERGY: 3430 164.0866 330.3064 302.3016 13.4549 -2052.0909 6.4010 0.0000 0.0000 234.4240 -1001.1164 89.9829 ENERGY: 3440 170.4456 337.8353 300.6497 18.6633 -2057.2736 3.6291 0.0000 0.0000 225.0751 -1000.9756 86.3943 ENERGY: 3450 165.1495 341.3291 300.8686 15.8311 -2065.2441 15.9205 0.0000 0.0000 225.2043 -1000.9411 86.4439 ENERGY: 3460 169.9641 334.6556 299.5120 13.9497 -2060.2802 11.1202 0.0000 0.0000 229.9501 -1001.1287 88.2655 ENERGY: 3470 156.5974 344.0070 298.2329 16.8577 -2066.1639 15.4493 0.0000 0.0000 233.8793 -1001.1405 89.7738 ENERGY: 3480 161.8281 331.8317 303.7584 20.4900 -2060.9584 15.0570 0.0000 0.0000 227.0922 -1000.9009 87.1686 ENERGY: 3490 167.4394 327.6500 299.6453 16.6299 -2056.1246 11.6394 0.0000 0.0000 232.2018 -1000.9187 89.1299 TIMING: 3500 CPU: 25.3399, 0.00594914/step Wall: 25.3399, 0.00594913/step, 0.0024788 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3500 165.8009 317.0544 305.2725 13.5877 -2046.0477 9.1285 0.0000 0.0000 234.1424 -1001.0613 89.8748 ENERGY: 3510 156.8648 332.6925 308.0629 15.8103 -2052.8157 10.9571 0.0000 0.0000 227.3273 -1001.1008 87.2588 ENERGY: 3520 152.8279 334.6835 304.7465 19.5736 -2044.5335 4.6174 0.0000 0.0000 227.0417 -1001.0430 87.1492 ENERGY: 3530 155.3989 318.2194 303.6417 19.0170 -2040.2736 14.2364 0.0000 0.0000 228.8838 -1000.8764 87.8563 ENERGY: 3540 151.0220 328.4808 298.1530 15.5898 -2034.5860 8.5712 0.0000 0.0000 231.9100 -1000.8592 89.0179 ENERGY: 3550 158.0537 331.6628 300.8361 16.5418 -2050.7521 15.8187 0.0000 0.0000 226.9840 -1000.8550 87.1270 ENERGY: 3560 145.9695 326.3792 298.1742 16.8341 -2045.0325 21.9482 0.0000 0.0000 234.7698 -1000.9574 90.1156 ENERGY: 3570 153.7621 314.7576 298.6722 16.6864 -2040.8897 25.4041 0.0000 0.0000 230.6569 -1000.9503 88.5369 ENERGY: 3580 156.1009 317.2858 299.1822 20.3303 -2046.0741 20.5312 0.0000 0.0000 231.7291 -1000.9145 88.9484 ENERGY: 3590 149.0641 330.2339 298.0621 15.4659 -2040.2692 12.8907 0.0000 0.0000 233.5626 -1000.9900 89.6522 TIMING: 3600 CPU: 25.9264, 0.00586533/step Wall: 25.9264, 0.00586534/step, 0.00228097 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3600 143.2539 333.3375 295.9992 17.3157 -2033.7053 15.7718 0.0000 0.0000 226.9928 -1001.0343 87.1304 ENERGY: 3610 151.2594 328.6583 295.4129 18.6897 -2030.2917 6.5355 0.0000 0.0000 228.6321 -1001.1037 87.7597 ENERGY: 3620 148.9825 328.3440 293.1284 19.5522 -2027.5657 3.4892 0.0000 0.0000 233.0068 -1001.0627 89.4389 ENERGY: 3630 153.6212 320.9436 299.3099 17.1702 -2028.8225 5.8167 0.0000 0.0000 231.0054 -1000.9555 88.6706 ENERGY: 3640 160.0861 324.6703 303.6411 16.6907 -2039.1667 -0.8873 0.0000 0.0000 233.9150 -1001.0509 89.7875 ENERGY: 3650 158.3749 321.8546 299.2600 19.5678 -2036.9363 4.4288 0.0000 0.0000 232.2374 -1001.2129 89.1435 ENERGY: 3660 152.2256 337.4625 295.6464 15.9816 -2034.1829 -0.0089 0.0000 0.0000 231.6446 -1001.2310 88.9160 ENERGY: 3670 156.4860 331.6467 293.7917 14.5535 -2031.5272 -0.1746 0.0000 0.0000 234.2269 -1000.9970 89.9072 ENERGY: 3680 164.2646 338.9466 291.2281 15.2073 -2049.2293 8.0171 0.0000 0.0000 230.7147 -1000.8508 88.5590 ENERGY: 3690 157.3010 337.9272 293.8686 17.6905 -2038.4010 5.9173 0.0000 0.0000 224.6869 -1001.0094 86.2453 TIMING: 3700 CPU: 26.5132, 0.00586746/step Wall: 26.5132, 0.00586746/step, 0.0021188 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3700 169.4782 327.0638 292.6334 16.5608 -2040.1000 1.3555 0.0000 0.0000 231.8064 -1001.2020 88.9781 ENERGY: 3710 167.8486 321.8723 288.0732 13.7499 -2034.6543 16.5400 0.0000 0.0000 225.5927 -1000.9776 86.5930 ENERGY: 3720 153.8474 325.5348 290.7848 15.2709 -2036.4867 23.4765 0.0000 0.0000 226.7652 -1000.8071 87.0430 ENERGY: 3730 156.0096 329.5737 290.3495 16.9231 -2041.8033 18.2194 0.0000 0.0000 229.7479 -1000.9800 88.1880 ENERGY: 3740 155.4294 337.6148 289.2501 15.8065 -2051.4936 12.0050 0.0000 0.0000 240.1471 -1001.2406 92.1797 ENERGY: 3750 170.8304 334.3820 291.8020 13.8289 -2050.3696 7.0823 0.0000 0.0000 231.2834 -1001.1607 88.7773 ENERGY: 3760 167.0155 326.7863 298.0749 12.8930 -2045.8635 9.9927 0.0000 0.0000 230.0497 -1001.0515 88.3038 ENERGY: 3770 165.0648 347.0169 295.8565 12.6863 -2052.7711 1.0252 0.0000 0.0000 230.0768 -1001.0446 88.3142 ENERGY: 3780 161.8114 336.0109 290.0363 15.2966 -2052.8506 14.5684 0.0000 0.0000 234.0627 -1001.0643 89.8442 ENERGY: 3790 155.0514 330.6560 293.9589 16.4122 -2042.4541 12.3893 0.0000 0.0000 232.9805 -1001.0058 89.4288 TIMING: 3800 CPU: 27.1094, 0.00596222/step Wall: 27.1094, 0.00596221/step, 0.0019874 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3800 154.5676 326.0680 293.2060 13.9974 -2040.8717 16.9060 0.0000 0.0000 235.1629 -1000.9638 90.2665 ENERGY: 3810 162.6938 336.3382 293.2802 13.9322 -2043.5868 6.4484 0.0000 0.0000 229.8326 -1001.0615 88.2204 ENERGY: 3820 162.1850 325.8095 296.9126 15.5974 -2029.8008 -6.0131 0.0000 0.0000 234.0430 -1001.2664 89.8366 ENERGY: 3830 164.5249 328.2373 297.4281 16.7581 -2030.6357 -2.3459 0.0000 0.0000 225.0419 -1000.9912 86.3816 ENERGY: 3840 171.1865 345.6865 299.6219 16.2241 -2046.2186 -11.4772 0.0000 0.0000 224.2443 -1000.7324 86.0754 ENERGY: 3850 164.3918 345.5038 304.1131 15.8700 -2046.9839 -9.4779 0.0000 0.0000 225.6574 -1000.9256 86.6178 ENERGY: 3860 156.7654 327.6613 306.7643 16.1095 -2039.7462 -2.2111 0.0000 0.0000 233.4587 -1001.1980 89.6123 ENERGY: 3870 165.6350 331.0810 304.6735 15.3177 -2037.1898 -8.0287 0.0000 0.0000 227.4962 -1001.0150 87.3237 ENERGY: 3880 164.6239 335.7066 303.3604 17.4179 -2038.9953 -5.7531 0.0000 0.0000 222.9053 -1000.7343 85.5614 ENERGY: 3890 152.9566 340.4065 300.0399 15.9677 -2042.7193 1.4719 0.0000 0.0000 230.9276 -1000.9492 88.6408 TIMING: 3900 CPU: 27.6956, 0.00586226/step Wall: 27.6956, 0.00586226/step, 0.00179125 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3900 156.9042 324.7720 302.0451 15.3965 -2045.1861 8.0590 0.0000 0.0000 236.6341 -1001.3751 90.8312 ENERGY: 3910 152.5864 330.5148 299.4817 15.7081 -2041.1970 6.1909 0.0000 0.0000 235.3773 -1001.3377 90.3488 ENERGY: 3920 148.7191 336.6675 294.7752 13.7654 -2039.1185 9.1628 0.0000 0.0000 235.1047 -1000.9238 90.2442 ENERGY: 3930 161.6797 325.6644 293.5896 17.5517 -2051.0848 16.9006 0.0000 0.0000 234.9312 -1000.7676 90.1775 ENERGY: 3940 153.4967 333.5647 296.5737 15.4391 -2041.9732 4.9982 0.0000 0.0000 236.7656 -1001.1352 90.8817 ENERGY: 3950 156.9308 326.3703 296.0585 13.9778 -2036.4620 4.4836 0.0000 0.0000 237.2093 -1001.4319 91.0520 ENERGY: 3960 155.1003 334.0107 294.7665 15.6760 -2044.2315 12.2110 0.0000 0.0000 231.2062 -1001.2607 88.7477 ENERGY: 3970 157.9728 324.9180 300.3530 18.2834 -2038.7467 11.6639 0.0000 0.0000 224.6305 -1000.9250 86.2237 ENERGY: 3980 155.4221 328.8131 301.4856 14.0083 -2035.5156 10.6464 0.0000 0.0000 224.2298 -1000.9104 86.0699 ENERGY: 3990 151.8850 320.0250 298.4788 12.5076 -2019.4681 9.8866 0.0000 0.0000 225.5210 -1001.1640 86.5655 WRITING COORDINATES TO DCD FILE AT STEP 4000 REASSIGNING VELOCITIES AT STEP 4000 TO 125 KELVIN. TIMING: 4000 CPU: 28.2742, 0.00578548/step Wall: 28.2742, 0.00578548/step, 0.00160708 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4000 160.1579 320.7662 296.7904 15.7841 -2037.2128 11.6981 0.0000 0.0000 315.5124 -916.5038 121.1084 ENERGY: 4010 174.2994 338.7022 304.4747 17.4315 -2024.1086 8.1031 0.0000 0.0000 265.6699 -915.4278 101.9765 ENERGY: 4020 186.1762 344.4170 301.2186 15.0604 -2036.7175 12.1261 0.0000 0.0000 263.0290 -914.6902 100.9628 ENERGY: 4030 180.9868 349.6269 298.2557 17.2358 -2036.7027 17.5646 0.0000 0.0000 258.1669 -914.8659 99.0965 ENERGY: 4040 177.1366 354.7694 292.9357 16.2657 -2041.4281 13.6043 0.0000 0.0000 271.3998 -915.3166 104.1759 ENERGY: 4050 176.9246 365.3123 295.3075 16.7463 -2048.9655 8.6102 0.0000 0.0000 270.8981 -915.1665 103.9833 ENERGY: 4060 186.2891 355.1997 296.0255 17.0393 -2053.3657 14.6330 0.0000 0.0000 269.3912 -914.7880 103.4049 ENERGY: 4070 171.9530 355.2751 289.4798 15.9030 -2048.5958 20.9186 0.0000 0.0000 280.1587 -914.9076 107.5380 ENERGY: 4080 171.4725 349.7339 289.4877 17.2620 -2030.4980 13.8957 0.0000 0.0000 273.3945 -915.2517 104.9415 ENERGY: 4090 172.3410 345.2479 294.8645 15.7794 -2036.6734 13.8773 0.0000 0.0000 279.1789 -915.3844 107.1619 TIMING: 4100 CPU: 28.854, 0.00579832/step Wall: 28.854, 0.00579832/step, 0.00144958 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4100 177.0168 338.9987 298.8676 16.3162 -2038.6568 22.0590 0.0000 0.0000 270.3671 -915.0313 103.7795 ENERGY: 4110 172.7192 343.9112 300.8091 19.4826 -2029.5394 15.5868 0.0000 0.0000 262.2851 -914.7453 100.6773 ENERGY: 4120 169.8550 351.9747 302.7954 17.1975 -2023.1260 7.3114 0.0000 0.0000 259.1702 -914.8216 99.4816 ENERGY: 4130 176.5908 350.2576 298.5690 13.0128 -2019.4052 5.6874 0.0000 0.0000 260.2841 -915.0035 99.9092 ENERGY: 4140 162.2381 331.6176 299.3336 15.6650 -2007.9443 12.9773 0.0000 0.0000 270.9675 -915.1452 104.0099 ENERGY: 4150 177.3556 368.5658 300.9255 18.8777 -2027.3933 -7.2227 0.0000 0.0000 254.1150 -914.7763 97.5412 ENERGY: 4160 186.8457 360.8280 301.5389 17.3443 -2035.0700 0.2345 0.0000 0.0000 253.6671 -914.6115 97.3692 ENERGY: 4170 177.8070 360.4796 302.4746 17.1219 -2028.4943 -8.3443 0.0000 0.0000 264.0238 -914.9318 101.3446 ENERGY: 4180 185.0289 352.3106 299.9100 16.2636 -2022.5759 -2.6251 0.0000 0.0000 256.6469 -915.0410 98.5130 ENERGY: 4190 193.9923 364.4577 293.0775 14.5956 -2032.1944 -6.4843 0.0000 0.0000 257.7303 -914.8254 98.9289 Info: Load balance cycle 3 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 49=1.51 dCurOverload=1.50977 max=0.450479 avg=0.298376 Info: Refinement at overLoad=1.02 Info: min = 0.26282 processor 21 Info: max = 0.332408 processor 11 Info: total = 9.54803 average = 0.298376 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=1.51 Info: min = 0.26282 processor 21 Info: max = 0.332408 processor 11 Info: total = 9.54803 average = 0.298376 Info: Testing curOverload 24=1.26 [min,max]=0, 49 Info: Refinement at overLoad=1.26 Info: min = 0.26282 processor 21 Info: max = 0.332408 processor 11 Info: total = 9.54803 average = 0.298376 Info: Testing curOverload 12=1.14 [min,max]=0, 24 Info: Refinement at overLoad=1.14 Info: min = 0.26282 processor 21 Info: max = 0.332408 processor 11 Info: total = 9.54803 average = 0.298376 Info: Testing curOverload 6=1.08 [min,max]=0, 12 Info: Refinement at overLoad=1.08 Info: min = 0.26282 processor 21 Info: max = 0.332408 processor 11 Info: total = 9.54803 average = 0.298376 Info: Refine: No solution found for overLoad = 1.08 Info: Testing curOverload 9=1.11 [min,max]=6, 12 Info: Refinement at overLoad=1.11 Info: min = 0.26282 processor 21 Info: max = 0.331459 processor 31 Info: total = 9.54803 average = 0.298376 Info: Refine: No solution found for overLoad = 1.11 Info: Testing curOverload 10=1.12 [min,max]=9, 12 Info: Refinement at overLoad=1.12 Info: min = 0.26282 processor 21 Info: max = 0.331459 processor 31 Info: total = 9.54803 average = 0.298376 Info: Warning: Processor 2 has NO moveable computes. Info: Warning: Processor 5 has NO moveable computes. TIMING: 4200 CPU: 29.4347, 0.00580698/step Wall: 29.4347, 0.00580698/step, 0.00129044 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4200 180.2142 348.2319 294.3756 17.1962 -2015.3042 -1.7928 0.0000 0.0000 262.3149 -914.7644 100.6887 ENERGY: 4210 175.0412 352.2897 296.8814 17.7811 -2025.8269 2.7331 0.0000 0.0000 265.8951 -915.2054 102.0629 ENERGY: 4220 172.9154 353.9019 289.6536 15.6170 -2025.1976 1.8420 0.0000 0.0000 275.7326 -915.5351 105.8390 ENERGY: 4230 176.5215 358.9214 292.9770 13.7792 -2022.1964 2.4568 0.0000 0.0000 262.4566 -915.0839 100.7431 ENERGY: 4240 177.9836 350.3414 298.0717 16.2104 -2021.6388 -1.7845 0.0000 0.0000 266.0952 -914.7210 102.1397 ENERGY: 4250 182.6097 345.3942 298.7685 18.5627 -2023.5402 -1.4164 0.0000 0.0000 264.6871 -914.9345 101.5992 ENERGY: 4260 169.5487 355.9867 299.7513 15.2946 -2031.5314 1.6201 0.0000 0.0000 273.9551 -915.3748 105.1567 ENERGY: 4270 174.6399 347.9982 298.0601 16.1099 -2029.9079 7.0455 0.0000 0.0000 270.8619 -915.1924 103.9694 ENERGY: 4280 179.3811 346.6040 295.7023 17.1682 -2028.1630 7.2162 0.0000 0.0000 267.2471 -914.8441 102.5819 ENERGY: 4290 186.2711 346.9790 290.7094 16.8743 -2020.3611 -0.4362 0.0000 0.0000 264.8581 -915.1055 101.6649 TIMING: 4300 CPU: 29.9601, 0.00525444/step Wall: 29.9601, 0.00525444/step, 0.0010217 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4300 164.3869 365.8357 288.0942 17.2973 -2021.5096 -5.5473 0.0000 0.0000 275.6879 -915.7548 105.8219 ENERGY: 4310 165.1688 357.0025 295.2502 17.9180 -2024.5497 -1.7637 0.0000 0.0000 275.4344 -915.5395 105.7246 ENERGY: 4320 181.8410 347.6494 295.2340 18.5035 -2027.6202 4.3568 0.0000 0.0000 265.1466 -914.8890 101.7756 ENERGY: 4330 180.3828 347.4277 292.0139 18.3187 -2020.2663 -2.2008 0.0000 0.0000 269.3601 -914.9638 103.3930 ENERGY: 4340 171.9960 352.1197 292.2159 21.0587 -2016.4493 1.9930 0.0000 0.0000 261.7409 -915.3252 100.4684 ENERGY: 4350 173.2031 344.4992 294.9405 20.8721 -2031.5973 6.8820 0.0000 0.0000 275.7216 -915.4787 105.8348 ENERGY: 4360 183.9882 335.0379 300.5019 15.3659 -2027.7240 7.4743 0.0000 0.0000 270.3200 -915.0359 103.7614 ENERGY: 4370 181.8414 338.3582 303.1337 16.9575 -2028.9910 9.6291 0.0000 0.0000 264.3013 -914.7697 101.4512 ENERGY: 4380 171.9932 346.1091 298.6421 17.1581 -2023.8184 7.5666 0.0000 0.0000 267.3572 -914.9920 102.6242 ENERGY: 4390 165.4279 347.8956 297.3701 23.5315 -2025.4019 13.2186 0.0000 0.0000 262.8318 -915.1263 100.8871 TIMING: 4400 CPU: 30.5066, 0.00546506/step Wall: 30.5066, 0.00546506/step, 0.000910843 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4400 166.7045 342.6003 301.3361 18.4019 -2022.6425 16.9848 0.0000 0.0000 261.6366 -914.9783 100.4283 ENERGY: 4410 170.4763 339.8793 293.1192 17.5388 -2033.1539 26.1483 0.0000 0.0000 271.0596 -914.9324 104.0453 ENERGY: 4420 173.6284 337.6607 295.6640 17.8173 -2034.8769 22.8217 0.0000 0.0000 272.1570 -915.1280 104.4665 ENERGY: 4430 162.5612 337.8948 294.0594 16.6053 -2034.4267 21.8887 0.0000 0.0000 286.0737 -915.3435 109.8084 ENERGY: 4440 168.5631 335.2876 295.1917 18.6713 -2033.1471 19.7996 0.0000 0.0000 280.4190 -915.2148 107.6379 ENERGY: 4450 170.9154 341.5118 298.5088 16.5631 -2036.0147 16.8542 0.0000 0.0000 276.5936 -915.0678 106.1695 ENERGY: 4460 168.8738 341.1459 297.6782 17.6888 -2026.2976 17.8119 0.0000 0.0000 268.1917 -914.9073 102.9445 ENERGY: 4470 163.7994 348.5511 298.9013 19.1750 -2030.4858 15.3883 0.0000 0.0000 269.7797 -914.8911 103.5540 ENERGY: 4480 175.3343 346.8580 295.7759 17.9314 -2026.7819 9.7654 0.0000 0.0000 266.1779 -914.9391 102.1715 ENERGY: 4490 178.6742 345.7693 301.3228 17.5562 -2046.2878 8.7742 0.0000 0.0000 278.9919 -915.1991 107.0901 TIMING: 4500 CPU: 31.0583, 0.00551651/step Wall: 31.0583, 0.00551651/step, 0.000766182 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4500 184.6717 333.2648 303.1632 14.5499 -2028.3201 -0.4397 0.0000 0.0000 277.8391 -915.2710 106.6476 ENERGY: 4510 183.3348 343.2824 297.3039 15.9544 -2028.9020 -4.7169 0.0000 0.0000 278.4894 -915.2541 106.8972 ENERGY: 4520 179.4673 360.0475 296.4779 20.6241 -2032.8794 -6.8103 0.0000 0.0000 267.9925 -915.0805 102.8680 ENERGY: 4530 177.3773 357.2912 296.4093 19.0164 -2030.8941 -8.1314 0.0000 0.0000 273.8072 -915.1241 105.1000 ENERGY: 4540 172.3067 355.2015 297.7503 16.2554 -2032.0025 8.0065 0.0000 0.0000 267.3290 -915.1532 102.6133 ENERGY: 4550 178.7987 352.6739 298.9249 16.3016 -2033.5475 11.3650 0.0000 0.0000 260.3750 -915.1085 99.9441 ENERGY: 4560 179.9186 354.2789 299.5317 19.3499 -2047.5865 10.4456 0.0000 0.0000 268.8604 -915.2015 103.2012 ENERGY: 4570 176.5735 342.9522 300.1259 16.3908 -2041.5351 23.3923 0.0000 0.0000 266.8868 -915.2136 102.4436 ENERGY: 4580 176.6063 333.3333 308.0057 16.6020 -2044.1491 23.2879 0.0000 0.0000 271.1700 -915.1439 104.0877 ENERGY: 4590 174.5684 331.9762 311.5117 18.2717 -2040.2081 15.8674 0.0000 0.0000 272.9516 -915.0611 104.7716 TIMING: 4600 CPU: 31.6156, 0.00557333/step Wall: 31.6156, 0.00557333/step, 0.000619259 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4600 167.5426 344.1229 306.4747 22.0012 -2031.2842 8.1746 0.0000 0.0000 267.8527 -915.1155 102.8143 ENERGY: 4610 159.6298 337.6581 300.0767 13.9215 -2020.9491 13.2560 0.0000 0.0000 281.2061 -915.2009 107.9400 ENERGY: 4620 170.6106 338.9301 303.7284 15.8625 -2030.7735 18.8097 0.0000 0.0000 267.9251 -914.9070 102.8421 ENERGY: 4630 172.5597 354.0065 303.9289 18.6402 -2040.6909 10.3060 0.0000 0.0000 266.3952 -914.8544 102.2549 ENERGY: 4640 173.4996 356.6385 300.5328 19.0065 -2047.8843 12.5896 0.0000 0.0000 270.5242 -915.0932 103.8398 ENERGY: 4650 179.4460 343.9660 296.3194 18.0645 -2035.4534 10.9284 0.0000 0.0000 271.4354 -915.2937 104.1895 ENERGY: 4660 177.1675 345.4559 298.3728 18.3720 -2046.4356 12.6128 0.0000 0.0000 279.1574 -915.2972 107.1536 ENERGY: 4670 175.0885 356.0796 299.3727 18.5401 -2039.9725 9.4958 0.0000 0.0000 266.3836 -915.0121 102.2504 ENERGY: 4680 183.8992 362.4564 296.3357 19.4191 -2038.0033 -3.7332 0.0000 0.0000 264.7622 -914.8639 101.6281 ENERGY: 4690 186.6048 357.8726 292.4246 17.2750 -2024.3345 -11.2064 0.0000 0.0000 266.3525 -915.0114 102.2385 TIMING: 4700 CPU: 32.1714, 0.0055578/step Wall: 32.1714, 0.0055578/step, 0.00046315 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4700 187.3188 346.3799 294.4385 15.4249 -2023.6189 -8.8656 0.0000 0.0000 273.7137 -915.2086 105.0641 ENERGY: 4710 187.5545 354.1194 294.0911 17.4866 -2021.8371 -13.1824 0.0000 0.0000 266.6204 -915.1475 102.3413 ENERGY: 4720 193.3036 344.5599 296.4124 18.1335 -2037.1205 -1.7625 0.0000 0.0000 271.3619 -915.1117 104.1614 ENERGY: 4730 171.7694 356.9693 296.7431 15.4019 -2039.3004 9.6126 0.0000 0.0000 273.6229 -915.1812 105.0292 ENERGY: 4740 175.8917 341.5375 293.7745 12.8554 -2028.6073 12.1881 0.0000 0.0000 277.0643 -915.2958 106.3502 ENERGY: 4750 175.6970 339.4007 297.7035 20.2441 -2037.7183 10.3310 0.0000 0.0000 278.9984 -915.3437 107.0926 ENERGY: 4760 186.8532 332.3834 300.5874 19.7655 -2032.9188 6.5328 0.0000 0.0000 271.6137 -915.1828 104.2580 ENERGY: 4770 182.0964 350.4005 298.8275 17.1090 -2037.5113 5.9526 0.0000 0.0000 268.1937 -914.9316 102.9453 ENERGY: 4780 178.2400 349.9190 300.3706 14.6842 -2025.9470 2.4175 0.0000 0.0000 265.4734 -914.8424 101.9011 ENERGY: 4790 171.2941 354.5198 304.3467 17.9302 -2033.5897 -2.9837 0.0000 0.0000 273.2896 -915.1930 104.9013 TIMING: 4800 CPU: 32.7293, 0.0055792/step Wall: 32.7293, 0.0055792/step, 0.000309956 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4800 177.3296 337.8176 303.1591 17.5370 -2039.4566 4.1113 0.0000 0.0000 283.9332 -915.5688 108.9868 ENERGY: 4810 179.9617 343.7317 309.9180 18.6294 -2033.3047 -2.3863 0.0000 0.0000 268.1231 -915.3271 102.9182 ENERGY: 4820 176.2966 341.1337 311.8739 16.5621 -2029.6548 0.5060 0.0000 0.0000 268.2380 -915.0445 102.9622 ENERGY: 4830 183.5450 340.6068 309.0370 14.8358 -2029.9922 -5.4400 0.0000 0.0000 272.3729 -915.0348 104.5494 ENERGY: 4840 189.6435 337.4814 305.0844 15.3673 -2031.2267 -2.2850 0.0000 0.0000 270.7566 -915.1783 103.9290 ENERGY: 4850 181.9593 347.4641 297.4345 17.3700 -2035.3067 1.4653 0.0000 0.0000 274.3360 -915.2776 105.3029 ENERGY: 4860 182.8996 354.8621 296.5012 18.7139 -2038.5163 3.4510 0.0000 0.0000 266.9238 -915.1647 102.4578 ENERGY: 4870 172.9297 363.6914 294.8002 17.9546 -2038.9453 12.1852 0.0000 0.0000 262.2620 -915.1222 100.6684 ENERGY: 4880 184.6267 354.4043 295.1307 19.0905 -2041.1853 9.3967 0.0000 0.0000 263.3628 -915.1736 101.0909 ENERGY: 4890 187.6869 338.1272 298.2337 17.2128 -2045.3758 11.7863 0.0000 0.0000 277.0993 -915.2296 106.3636 TIMING: 4900 CPU: 33.2849, 0.00555601/step Wall: 33.2849, 0.00555601/step, 0.000154334 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4900 183.4938 353.7267 303.6129 17.3924 -2044.9007 6.4902 0.0000 0.0000 265.1278 -915.0569 101.7684 ENERGY: 4910 185.1773 352.3621 305.3480 15.9645 -2049.3638 8.0945 0.0000 0.0000 267.3609 -915.0565 102.6256 ENERGY: 4920 193.2196 354.7921 303.2418 18.5879 -2049.9813 -2.4247 0.0000 0.0000 267.5649 -914.9997 102.7039 ENERGY: 4930 183.7653 336.4940 298.3932 18.4866 -2033.1594 5.7318 0.0000 0.0000 275.3158 -914.9727 105.6790 ENERGY: 4940 175.5531 361.3610 297.9915 17.9898 -2030.1095 -7.4013 0.0000 0.0000 269.5865 -915.0289 103.4799 ENERGY: 4950 181.6772 337.1434 298.2376 18.3324 -2034.4531 5.3470 0.0000 0.0000 278.4815 -915.2339 106.8942 ENERGY: 4960 180.5274 339.6886 301.8395 17.2508 -2041.6163 9.8341 0.0000 0.0000 277.2529 -915.2230 106.4226 ENERGY: 4970 179.8953 347.7525 301.0414 15.9065 -2042.6816 15.5227 0.0000 0.0000 267.5635 -914.9996 102.7033 ENERGY: 4980 179.9765 329.3604 300.3547 18.2303 -2038.3835 22.6877 0.0000 0.0000 272.7387 -915.0354 104.6898 ENERGY: 4990 182.7696 339.2951 305.2541 19.6616 -2027.7899 5.7748 0.0000 0.0000 259.8398 -915.1950 99.7386 WRITING COORDINATES TO DCD FILE AT STEP 5000 REASSIGNING VELOCITIES AT STEP 5000 TO 150 KELVIN. TIMING: 5000 CPU: 33.8396, 0.00554697/step Wall: 33.8396, 0.00554697/step, 0 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 5000 171.0375 343.4708 298.5520 15.1574 -2031.3560 12.2372 0.0000 0.0000 407.3834 -783.5177 156.3727 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: 33.895145 CPUTime: 33.895168 Memory: 55511 kB