Started VMI on node cn155(4) Info: Removing unused proxy 1 on Pe(57). Info: Removing unused proxy 6 on Pe(34). nfo: Removing unused proxy 2 on Pe(63). Info: Removing unused proxy 5 on Pe(63). Max Ports: 8. PPP -> 3 VMI: Following protocol drivers were loaded: [1] Shmem VMI Protocol Driver v0.1 (C) 1999 NCSA, University of Illinois [2] GM-1.4 (Multi Port) VMI Protocol Driver v0.3 (C) 2001 NCSA, University of Illinois Started VMI on node cn151(0) Info: NAMD 2.3b2 for Linux-i686-VMI Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Info: Please cite Kale et al., J. Comp. Phys. 151:283-312 (1999) Info: in all publications reporting results obtained with NAMD. Info: Info: Sending usage information to NAMD developers via UDP. Info: Sent data is: 1 NAMD 2.3b2 Linux-i686-VMI 64 cn151 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 992893764 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 65.2242 -1229.7230 25.0361 ENERGY: 10 99.4800 245.6824 268.6419 9.5019 -1882.3174 -11.2584 0.0000 0.0000 41.0033 -1229.2662 15.7390 ENERGY: 20 103.5218 250.9193 268.6421 8.3507 -1886.6678 -9.8547 0.0000 0.0000 36.2456 -1228.8430 13.9128 ENERGY: 30 102.8078 251.0105 268.0277 8.5797 -1886.1757 -11.7017 0.0000 0.0000 38.4827 -1228.9690 14.7715 ENERGY: 40 97.8574 248.0735 268.4283 9.5974 -1883.8028 -12.7894 0.0000 0.0000 43.3416 -1229.2940 16.6365 ENERGY: 50 103.0343 245.1600 267.5979 9.0167 -1883.5168 -15.6191 0.0000 0.0000 45.0792 -1229.2477 17.3035 ENERGY: 60 107.3934 247.2864 267.3696 8.5759 -1885.1902 -15.3710 0.0000 0.0000 40.9855 -1228.9506 15.7321 ENERGY: 70 106.8267 245.0356 267.4428 9.0021 -1883.6071 -15.0671 0.0000 0.0000 41.3994 -1228.9676 15.8910 ENERGY: 80 103.0188 246.9571 267.0564 9.8048 -1881.2815 -19.2681 0.0000 0.0000 44.5149 -1229.1975 17.0869 ENERGY: 90 104.7800 245.0931 265.1184 9.1316 -1881.7644 -16.6422 0.0000 0.0000 45.0941 -1229.1894 17.3092 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 1780=18.82 dCurOverload=18.812 max=2.35805 avg=0.125348 Info: Refinement at overLoad=1.02 Info: min = 5.94974e-05 processor 20 Info: max = 2.35805 processor 63 Info: total = 8.02229 average = 0.125348 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=18.82 Info: min = 5.94974e-05 processor 20 Info: max = 2.35805 processor 63 Info: total = 8.02229 average = 0.125348 Info: Testing curOverload 890=9.92 [min,max]=0, 1780 Info: Refinement at overLoad=9.92 Info: min = 5.94974e-05 processor 20 Info: max = 1.23805 processor 63 Info: total = 8.02229 average = 0.125348 Info: Testing curOverload 445=5.47 [min,max]=0, 890 Info: Refinement at overLoad=5.47 Info: min = 5.94974e-05 processor 20 Info: max = 0.665379 processor 63 Info: total = 8.02229 average = 0.125348 Info: Testing curOverload 222=3.24 [min,max]=0, 445 Info: Refinement at overLoad=3.24 Info: min = 5.94974e-05 processor 20 Info: max = 0.381476 processor 34 Info: total = 8.02229 average = 0.125348 Info: Testing curOverload 111=2.13 [min,max]=0, 222 Info: Refinement at overLoad=2.13 Info: min = 5.94974e-05 processor 20 Info: max = 0.36554 processor 62 Info: total = 8.02229 average = 0.125348 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 = 5.94974e-05 processor 20 Info: max = 0.36554 processor 62 Info: total = 8.02229 average = 0.125348 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 = 5.94974e-05 processor 20 Info: max = 0.36554 processor 62 Info: total = 8.02229 average = 0.125348 Info: Testing curOverload 180=2.82 [min,max]=166, 194 Info: Refinement at overLoad=2.82 Info: min = 5.94974e-05 processor 20 Info: max = 0.36554 processor 62 Info: total = 8.02229 average = 0.125348 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 = 5.94974e-05 processor 20 Info: max = 0.36554 processor 62 Info: total = 8.02229 average = 0.125348 Info: Refine: No solution found for overLoad = 2.89 Info: Testing curOverload 190=2.92 [min,max]=187, 194 Info: Refinement at overLoad=2.92 Info: min = 5.94974e-05 processor 20 Info: max = 0.36554 processor 62 Info: total = 8.02229 average = 0.125348 Info: Testing curOverload 188=2.9 [min,max]=187, 190 Info: Refinement at overLoad=2.9 Info: min = 5.94974e-05 processor 20 Info: max = 0.36554 processor 62 Info: total = 8.02229 average = 0.125348 Info: Refine: No solution found for overLoad = 2.9 Info: Testing curOverload 189=2.91 [min,max]=188, 190 Info: Refinement at overLoad=2.91 Info: min = 5.94974e-05 processor 20 Info: max = 0.36554 processor 62 Info: total = 8.02229 average = 0.125348 Info: Refine: No solution found for overLoad = 2.91 Alg7 finish time: 0.005303. Info: Warning: Processor 5 has NO moveable computes. Info: Warning: Processor 12 has NO moveable computes. Info: Warning: Processor 13 has NO moveable computes. Info: Warning: Processor 14 has NO moveable computes. Info: Warning: Processor 15 has NO moveable computes. Info: Warning: Processor 20 has NO moveable computes. Info: Warning: Processor 21 has NO moveable computes. Info: Warning: Processor 25 has NO moveable computes. Info: Warning: Processor 26 has NO moveable computes. Info: Warning: Processor 29 has NO moveable computes. Info: Warning: Processor 33 has NO moveable computes. Info: Warning: Processor 37 has NO moveable computes. Info: Warning: Processor 38 has NO moveable computes. Info: Warning: Processor 39 has NO moveable computes. Info: Warning: Processor 41 has NO moveable computes. Info: Warning: Processor 43 has NO moveable computes. Info: Warning: Processor 48 has NO moveable computes. Info: Warning: Processor 49 has NO moveable computes. Info: Warning: Processor 50 has NO moveable computes. Info: Warning: Processor 52 has NO moveable computes. Info: Warning: Processor 54 has NO moveable computes. Info: Warning: Processor 56 has NO moveable computes. Info: Warning: Processor 57 has NO moveable computes. Info: Initial time: 64 CPUs 0.0190375 s/step 0.220341 days/ns 63279 kB memory TIMING: 100 CPU: 5.47624, 0.0192365/step Wall: 5.47624, 0.0192365/step, 0.026183 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 100 104.2080 251.2459 265.0557 8.7908 -1881.5953 -18.8784 0.0000 0.0000 42.2292 -1228.9440 16.2095 ENERGY: 110 107.9768 249.2844 264.5868 8.7249 -1880.5563 -19.7891 0.0000 0.0000 40.9328 -1228.8397 15.7119 ENERGY: 120 101.5019 251.0827 263.8684 9.3192 -1877.0148 -21.9809 0.0000 0.0000 44.2424 -1228.9812 16.9823 ENERGY: 130 103.2612 245.8591 263.4974 8.6426 -1880.5154 -14.5550 0.0000 0.0000 44.7377 -1229.0725 17.1724 ENERGY: 140 102.0360 246.6552 264.6028 8.2889 -1880.1670 -15.7644 0.0000 0.0000 45.3352 -1229.0132 17.4018 ENERGY: 150 101.5633 243.9154 266.6831 8.9460 -1882.7324 -12.0235 0.0000 0.0000 44.7326 -1228.9155 17.1705 ENERGY: 160 103.8992 244.2625 266.3951 9.2270 -1887.2229 -11.6571 0.0000 0.0000 46.1832 -1228.9130 17.7273 ENERGY: 170 103.3569 240.8821 265.7352 8.9640 -1886.2278 -8.4889 0.0000 0.0000 46.8501 -1228.9284 17.9832 ENERGY: 180 102.8373 245.9512 266.0637 9.1129 -1886.7977 -11.4868 0.0000 0.0000 45.4191 -1228.9002 17.4340 ENERGY: 190 103.1022 248.5472 265.9426 9.0246 -1892.5164 -10.2593 0.0000 0.0000 47.2736 -1228.8856 18.1458 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 206=3.08 dCurOverload=3.07115 max=0.452846 avg=0.147452 Info: Refinement at overLoad=1.02 Info: min = 1.89424e-05 processor 20 Info: max = 0.427221 processor 1 Info: total = 9.43692 average = 0.147452 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=3.08 Info: min = 1.89424e-05 processor 20 Info: max = 0.427221 processor 1 Info: total = 9.43692 average = 0.147452 Info: Testing curOverload 103=2.05 [min,max]=0, 206 Info: Refinement at overLoad=2.05 Info: min = 1.89424e-05 processor 20 Info: max = 0.329486 processor 62 Info: total = 9.43692 average = 0.147452 Info: Refine: No solution found for overLoad = 2.05 Info: Testing curOverload 154=2.56 [min,max]=103, 206 Info: Refinement at overLoad=2.56 Info: min = 1.89424e-05 processor 20 Info: max = 0.329486 processor 62 Info: total = 9.43692 average = 0.147452 Info: Testing curOverload 128=2.3 [min,max]=103, 154 Info: Refinement at overLoad=2.3 Info: min = 1.89424e-05 processor 20 Info: max = 0.329486 processor 62 Info: total = 9.43692 average = 0.147452 Info: Testing curOverload 115=2.17 [min,max]=103, 128 Info: Refinement at overLoad=2.17 Info: min = 1.89424e-05 processor 20 Info: max = 0.329486 processor 62 Info: total = 9.43692 average = 0.147452 Info: Refine: No solution found for overLoad = 2.17 Info: Testing curOverload 121=2.23 [min,max]=115, 128 Info: Refinement at overLoad=2.23 Info: min = 1.89424e-05 processor 20 Info: max = 0.329486 processor 62 Info: total = 9.43692 average = 0.147452 Info: Refine: No solution found for overLoad = 2.23 Info: Testing curOverload 124=2.26 [min,max]=121, 128 Info: Refinement at overLoad=2.26 Info: min = 1.89424e-05 processor 20 Info: max = 0.329486 processor 62 Info: total = 9.43692 average = 0.147452 Info: Testing curOverload 122=2.24 [min,max]=121, 124 Info: Refinement at overLoad=2.24 Info: min = 1.89424e-05 processor 20 Info: max = 0.329486 processor 62 Info: total = 9.43692 average = 0.147452 Info: Warning: Processor 2 has NO moveable computes. Info: Warning: Processor 12 has NO moveable computes. Info: Warning: Processor 13 has NO moveable computes. Info: Warning: Processor 14 has NO moveable computes. Info: Warning: Processor 15 has NO moveable computes. Info: Warning: Processor 20 has NO moveable computes. Info: Warning: Processor 21 has NO moveable computes. Info: Warning: Processor 25 has NO moveable computes. Info: Warning: Processor 26 has NO moveable computes. Info: Warning: Processor 29 has NO moveable computes. Info: Warning: Processor 33 has NO moveable computes. Info: Warning: Processor 37 has NO moveable computes. Info: Warning: Processor 38 has NO moveable computes. Info: Warning: Processor 39 has NO moveable computes. Info: Warning: Processor 41 has NO moveable computes. Info: Warning: Processor 43 has NO moveable computes. Info: Warning: Processor 48 has NO moveable computes. Info: Warning: Processor 49 has NO moveable computes. Info: Warning: Processor 50 has NO moveable computes. Info: Warning: Processor 52 has NO moveable computes. Info: Warning: Processor 54 has NO moveable computes. Info: Warning: Processor 56 has NO moveable computes. TIMING: 200 CPU: 6.08829, 0.0061205/step Wall: 6.08829, 0.00612051/step, 0.00816068 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 200 103.8947 249.4836 263.5400 9.5440 -1892.0883 -10.5983 0.0000 0.0000 47.3086 -1228.9157 18.1592 ENERGY: 210 103.9199 246.5041 260.0735 8.5734 -1885.3961 -13.3254 0.0000 0.0000 50.6554 -1228.9954 19.4439 ENERGY: 220 102.0780 251.5877 259.5036 8.1132 -1888.0066 -13.0808 0.0000 0.0000 50.8337 -1228.9712 19.5123 ENERGY: 230 104.1074 252.4261 261.1002 8.3213 -1893.2246 -11.1346 0.0000 0.0000 49.5155 -1228.8887 19.0064 ENERGY: 240 103.6308 253.1361 259.9169 8.5293 -1890.8977 -13.6261 0.0000 0.0000 50.4036 -1228.9071 19.3473 ENERGY: 250 105.7735 251.5336 259.6109 8.8513 -1889.9239 -16.3411 0.0000 0.0000 51.4888 -1229.0068 19.7638 ENERGY: 260 105.7210 250.2539 260.5543 7.9917 -1888.7383 -17.1707 0.0000 0.0000 52.3576 -1229.0306 20.0973 ENERGY: 270 101.6857 254.2007 260.5430 8.8104 -1887.4651 -17.7808 0.0000 0.0000 51.0762 -1228.9299 19.6054 ENERGY: 280 106.4623 253.0084 259.4202 8.7825 -1891.4971 -16.2446 0.0000 0.0000 51.1457 -1228.9225 19.6321 ENERGY: 290 103.5839 252.0345 259.3140 8.0245 -1890.5592 -15.2341 0.0000 0.0000 53.7628 -1229.0737 20.6367 Info: Benchmark time: 64 CPUs 0.00589281 s/step 0.0682038 days/ns 63279 kB memory TIMING: 300 CPU: 6.67769, 0.005894/step Wall: 6.67769, 0.005894/step, 0.00769495 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 300 103.5919 250.3036 259.6611 8.6190 -1892.5457 -13.5217 0.0000 0.0000 54.7611 -1229.1306 21.0199 ENERGY: 310 102.8385 254.3276 260.2767 9.1067 -1892.5642 -15.3363 0.0000 0.0000 52.3718 -1228.9793 20.1027 ENERGY: 320 104.3956 253.1467 260.5457 7.8253 -1894.8919 -11.6939 0.0000 0.0000 51.7818 -1228.8908 19.8763 ENERGY: 330 102.1381 248.1852 260.6007 8.2746 -1892.6813 -9.4825 0.0000 0.0000 53.9550 -1229.0102 20.7104 ENERGY: 340 105.7888 242.0703 260.2461 10.4208 -1892.7479 -9.5594 0.0000 0.0000 54.6662 -1229.1149 20.9834 ENERGY: 350 98.1109 248.7563 259.0809 9.2315 -1891.4471 -7.9805 0.0000 0.0000 55.1906 -1229.0573 21.1847 ENERGY: 360 100.6874 248.2882 258.5373 8.0252 -1893.8177 -5.4057 0.0000 0.0000 54.7258 -1228.9596 21.0063 ENERGY: 370 101.7835 247.4128 260.8453 9.5353 -1895.9137 -8.1539 0.0000 0.0000 55.4852 -1229.0055 21.2978 ENERGY: 380 101.4724 245.6292 259.9780 9.5352 -1898.2323 -5.8330 0.0000 0.0000 58.3672 -1229.0832 22.4041 ENERGY: 390 100.5452 254.6646 259.5006 8.6880 -1897.7716 -10.0306 0.0000 0.0000 55.4087 -1228.9951 21.2685 TIMING: 400 CPU: 7.27036, 0.00592673/step Wall: 7.27036, 0.00592673/step, 0.00757304 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 400 103.6411 251.8155 260.3578 8.5148 -1895.2091 -13.6830 0.0000 0.0000 55.6494 -1228.9135 21.3608 ENERGY: 410 104.3012 251.6825 260.6007 8.9782 -1894.9273 -14.7119 0.0000 0.0000 55.1279 -1228.9488 21.1606 ENERGY: 420 100.9530 251.9598 259.5457 8.8286 -1892.9903 -14.2061 0.0000 0.0000 56.8622 -1229.0471 21.8264 ENERGY: 430 98.9862 255.2654 261.1829 9.6870 -1892.3053 -19.4550 0.0000 0.0000 57.6046 -1229.0342 22.1113 ENERGY: 440 101.5648 252.6400 262.5332 8.9578 -1894.6765 -15.5223 0.0000 0.0000 55.5637 -1228.9393 21.3279 ENERGY: 450 106.5005 247.5129 262.7521 7.9652 -1895.9751 -12.4587 0.0000 0.0000 54.7726 -1228.9305 21.0243 ENERGY: 460 102.8221 245.9673 263.5567 8.6677 -1895.1030 -10.6655 0.0000 0.0000 55.7709 -1228.9838 21.4075 ENERGY: 470 103.9888 248.0425 264.1471 9.9895 -1897.1072 -13.3599 0.0000 0.0000 55.3335 -1228.9657 21.2396 ENERGY: 480 103.9575 251.0712 263.8961 9.9994 -1895.9745 -15.4724 0.0000 0.0000 53.6197 -1228.9031 20.5817 ENERGY: 490 103.0498 250.3632 263.0450 8.1202 -1890.5096 -17.4728 0.0000 0.0000 54.4673 -1228.9369 20.9071 Info: Benchmark time: 64 CPUs 0.00593588 s/step 0.0687023 days/ns 63279 kB memory TIMING: 500 CPU: 7.86407, 0.00593711/step Wall: 7.86407, 0.0059371/step, 0.00742138 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 500 97.4336 250.2391 262.4160 8.2167 -1887.6851 -16.6598 0.0000 0.0000 56.9999 -1229.0397 21.8792 ENERGY: 510 100.9159 249.9017 262.7583 9.5962 -1890.1817 -18.9133 0.0000 0.0000 56.8667 -1229.0563 21.8281 ENERGY: 520 102.9258 249.7562 261.4183 10.0833 -1889.5205 -19.1271 0.0000 0.0000 55.5059 -1228.9582 21.3058 ENERGY: 530 101.0784 255.2084 260.9382 8.8911 -1889.9657 -18.4472 0.0000 0.0000 53.4200 -1228.8768 20.5051 ENERGY: 540 102.6653 254.5772 262.2783 8.6548 -1896.4365 -15.2625 0.0000 0.0000 54.5848 -1228.9387 20.9522 ENERGY: 550 102.4368 250.0478 263.9803 9.6328 -1899.1376 -12.7130 0.0000 0.0000 56.7060 -1229.0468 21.7664 ENERGY: 560 101.1094 252.7971 265.5253 9.7583 -1897.0374 -17.9233 0.0000 0.0000 56.7215 -1229.0492 21.7723 ENERGY: 570 101.6889 251.6386 264.5161 9.4177 -1894.4459 -18.1103 0.0000 0.0000 56.3220 -1228.9730 21.6190 ENERGY: 580 102.0296 249.3042 266.5528 10.2890 -1896.0316 -17.9998 0.0000 0.0000 56.8709 -1228.9848 21.8297 ENERGY: 590 97.7939 248.2005 268.8889 9.7077 -1894.7129 -18.0552 0.0000 0.0000 59.0884 -1229.0887 22.6809 TIMING: 600 CPU: 8.45816, 0.0059409/step Wall: 8.45816, 0.00594091/step, 0.00726111 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 600 101.6527 249.0540 270.2133 8.7336 -1897.5569 -19.3423 0.0000 0.0000 58.1555 -1229.0900 22.3228 ENERGY: 610 105.7606 246.4389 270.5894 8.9374 -1897.9591 -19.2266 0.0000 0.0000 56.4608 -1228.9985 21.6723 ENERGY: 620 105.1771 248.6504 271.2825 9.3603 -1900.2180 -19.7761 0.0000 0.0000 56.5415 -1228.9824 21.7033 ENERGY: 630 103.2778 249.0941 269.3933 9.1478 -1895.8825 -21.8291 0.0000 0.0000 57.7116 -1229.0870 22.1524 ENERGY: 640 100.8964 248.7220 268.6668 9.2390 -1897.7966 -17.3319 0.0000 0.0000 58.4599 -1229.1443 22.4396 ENERGY: 650 100.5734 251.0883 268.8199 9.5433 -1902.0809 -15.0349 0.0000 0.0000 58.0397 -1229.0511 22.2784 ENERGY: 660 103.0817 250.1955 268.8800 9.7823 -1904.9932 -13.3699 0.0000 0.0000 57.4663 -1228.9573 22.0582 ENERGY: 670 100.8039 245.3740 269.9203 9.7360 -1905.2351 -8.5712 0.0000 0.0000 58.9720 -1229.0002 22.6362 ENERGY: 680 100.3214 247.1477 271.2922 9.6701 -1910.9150 -6.1708 0.0000 0.0000 59.5973 -1229.0571 22.8762 ENERGY: 690 102.0626 245.5363 270.5376 9.5371 -1906.7137 -8.5955 0.0000 0.0000 58.6098 -1229.0258 22.4972 TIMING: 700 CPU: 9.054, 0.00595839/step Wall: 9.054, 0.00595838/step, 0.00711695 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 700 99.1988 245.2590 269.4616 9.7638 -1904.2224 -8.9101 0.0000 0.0000 60.4483 -1229.0009 23.2029 ENERGY: 710 98.9861 241.8302 270.0221 10.9413 -1903.3228 -8.1803 0.0000 0.0000 60.7183 -1229.0050 23.3065 ENERGY: 720 103.1823 250.5606 270.7057 10.6072 -1909.2676 -15.1615 0.0000 0.0000 60.3548 -1229.0185 23.1670 ENERGY: 730 101.8604 248.1480 270.6557 10.0020 -1907.3185 -13.1648 0.0000 0.0000 60.8190 -1228.9982 23.3452 ENERGY: 740 103.1803 248.3454 270.0589 9.4449 -1908.0840 -12.3695 0.0000 0.0000 60.4696 -1228.9543 23.2111 ENERGY: 750 103.1794 249.6052 270.9274 9.4040 -1906.0011 -15.3026 0.0000 0.0000 59.2555 -1228.9322 22.7450 ENERGY: 760 101.7743 250.9853 271.5710 10.7742 -1910.5120 -15.2522 0.0000 0.0000 61.6894 -1228.9701 23.6793 ENERGY: 770 98.5973 250.8096 271.4170 10.8069 -1910.1256 -11.1167 0.0000 0.0000 60.6207 -1228.9907 23.2690 ENERGY: 780 102.4247 246.5527 272.7879 8.8406 -1911.1760 -10.0601 0.0000 0.0000 61.6508 -1228.9795 23.6644 ENERGY: 790 101.8457 245.4131 274.4297 9.7400 -1911.0549 -9.7341 0.0000 0.0000 60.4440 -1228.9166 23.2012 TIMING: 800 CPU: 9.65153, 0.00597534/step Wall: 9.65153, 0.00597534/step, 0.00697123 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 800 100.8962 244.4193 275.6780 10.6589 -1916.2110 -6.6573 0.0000 0.0000 62.3101 -1228.9057 23.9175 ENERGY: 810 103.1066 242.6707 276.2145 10.4136 -1919.3359 -5.5431 0.0000 0.0000 63.5255 -1228.9482 24.3840 ENERGY: 820 101.0934 243.2758 276.0032 9.3431 -1919.0316 -3.5274 0.0000 0.0000 63.8677 -1228.9759 24.5154 ENERGY: 830 101.1912 241.6911 279.2311 10.0523 -1919.7848 -4.5168 0.0000 0.0000 63.2005 -1228.9354 24.2593 ENERGY: 840 99.8208 244.9585 280.9810 9.9682 -1920.9876 -8.3619 0.0000 0.0000 64.6937 -1228.9273 24.8324 ENERGY: 850 102.0753 239.5770 281.3032 9.7264 -1922.1450 -5.7782 0.0000 0.0000 66.2424 -1228.9988 25.4269 ENERGY: 860 103.2344 240.7987 282.1284 9.6068 -1923.5562 -8.0363 0.0000 0.0000 66.7816 -1229.0424 25.6339 ENERGY: 870 107.2315 247.5374 282.9635 9.7936 -1931.5100 -9.7492 0.0000 0.0000 64.7623 -1228.9710 24.8588 ENERGY: 880 104.6661 249.4401 283.4306 9.1580 -1934.7486 -4.4377 0.0000 0.0000 63.5682 -1228.9234 24.4004 ENERGY: 890 105.5107 250.1684 285.0397 9.2140 -1939.4649 -3.0478 0.0000 0.0000 63.5733 -1229.0067 24.4024 TIMING: 900 CPU: 10.2402, 0.00588709/step Wall: 10.2402, 0.00588709/step, 0.00670474 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 900 106.7881 248.9957 284.5970 9.7433 -1943.2335 0.1348 0.0000 0.0000 63.8762 -1229.0984 24.5187 ENERGY: 910 102.9476 249.7916 284.3787 9.7732 -1941.5099 3.0372 0.0000 0.0000 62.5223 -1229.0593 23.9990 ENERGY: 920 105.1506 250.5551 284.2148 9.7736 -1940.8926 0.6336 0.0000 0.0000 61.5717 -1228.9932 23.6341 ENERGY: 930 104.6857 249.6915 285.2149 9.1600 -1944.0731 1.1412 0.0000 0.0000 65.1257 -1229.0540 24.9983 ENERGY: 940 105.0403 242.3692 286.4714 9.0957 -1941.0222 4.1626 0.0000 0.0000 64.7603 -1229.1226 24.8580 ENERGY: 950 101.7790 245.7904 284.7232 9.3118 -1941.3542 6.2387 0.0000 0.0000 64.4271 -1229.0839 24.7301 ENERGY: 960 106.3798 249.7106 284.8509 8.7034 -1944.3984 1.4704 0.0000 0.0000 64.2808 -1229.0025 24.6740 ENERGY: 970 103.0655 250.1782 282.7158 9.5663 -1943.1585 3.3415 0.0000 0.0000 65.2721 -1229.0191 25.0545 ENERGY: 980 102.3529 248.3902 279.6533 9.8531 -1938.8363 2.3654 0.0000 0.0000 67.1185 -1229.1028 25.7632 ENERGY: 990 103.1996 250.3578 278.5034 9.8705 -1937.6898 0.5881 0.0000 0.0000 66.0664 -1229.1040 25.3594 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 1000 REASSIGNING VELOCITIES AT STEP 1000 TO 50 KELVIN. TIMING: 1000 CPU: 10.8241, 0.00583843/step Wall: 10.8241, 0.00583843/step, 0.00648714 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1000 103.9208 254.0969 278.7976 9.2079 -1937.2805 -3.5744 0.0000 0.0000 131.6205 -1163.2112 50.5221 ENERGY: 1010 121.9115 265.8765 285.4589 13.9142 -1939.2366 -1.4168 0.0000 0.0000 91.0003 -1162.4920 34.9301 ENERGY: 1020 129.6370 271.1650 284.6120 9.5783 -1940.1322 -1.2990 0.0000 0.0000 84.6538 -1161.7851 32.4941 ENERGY: 1030 123.1986 270.7992 286.7602 10.3095 -1934.7752 0.3124 0.0000 0.0000 81.4592 -1161.9362 31.2678 ENERGY: 1040 116.6773 273.1953 285.4922 11.4544 -1935.0955 -5.8170 0.0000 0.0000 91.6191 -1162.4741 35.1677 ENERGY: 1050 114.5922 266.5131 283.7468 12.0334 -1931.4797 1.3932 0.0000 0.0000 90.8141 -1162.3869 34.8587 ENERGY: 1060 118.8765 268.5025 282.6021 11.7829 -1933.1433 1.7750 0.0000 0.0000 87.6725 -1161.9318 33.6528 ENERGY: 1070 117.0012 263.6382 279.4516 11.0328 -1927.9663 4.9530 0.0000 0.0000 89.9244 -1161.9651 34.5172 ENERGY: 1080 116.1811 267.7134 280.6646 12.7107 -1933.6924 2.3292 0.0000 0.0000 91.7409 -1162.3525 35.2144 ENERGY: 1090 111.4205 266.3638 280.7735 10.9863 -1932.7023 5.9172 0.0000 0.0000 94.8995 -1162.3416 36.4268 TIMING: 1100 CPU: 11.4032, 0.00579158/step Wall: 11.4032, 0.00579158/step, 0.00627421 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1100 118.9843 268.2435 283.0780 11.6821 -1936.1983 5.8406 0.0000 0.0000 86.5078 -1161.8620 33.2057 ENERGY: 1110 119.1739 264.9545 283.3883 10.9618 -1931.7117 3.4150 0.0000 0.0000 88.1346 -1161.6837 33.8302 ENERGY: 1120 120.9624 269.9730 280.7407 10.8771 -1935.5128 1.1553 0.0000 0.0000 89.8644 -1161.9399 34.4941 ENERGY: 1130 117.1251 264.8921 282.9134 10.6976 -1928.3153 -3.9892 0.0000 0.0000 94.4831 -1162.1931 36.2670 ENERGY: 1140 120.3561 264.2819 286.7794 10.5695 -1926.9603 -9.5704 0.0000 0.0000 92.4840 -1162.0599 35.4997 ENERGY: 1150 125.0762 259.7339 283.8109 11.4312 -1923.5959 -10.2644 0.0000 0.0000 91.9536 -1161.8545 35.2961 ENERGY: 1160 115.1301 271.8012 281.6178 11.6428 -1919.1370 -14.1125 0.0000 0.0000 91.1569 -1161.9008 34.9903 ENERGY: 1170 114.2324 265.0529 283.4013 11.2084 -1915.1904 -12.9224 0.0000 0.0000 92.2000 -1162.0178 35.3907 ENERGY: 1180 118.2545 269.3710 281.7135 10.7512 -1917.6807 -9.4460 0.0000 0.0000 85.1698 -1161.8667 32.6922 ENERGY: 1190 117.7895 259.7854 280.2474 11.2333 -1917.2195 -3.7404 0.0000 0.0000 90.1543 -1161.7501 34.6054 TIMING: 1200 CPU: 11.9911, 0.00587874/step Wall: 11.9911, 0.00587875/step, 0.00620535 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1200 113.6540 261.8956 283.1361 11.4765 -1917.5555 -4.9459 0.0000 0.0000 90.4655 -1161.8737 34.7249 ENERGY: 1210 117.2116 258.6025 285.3800 11.0734 -1919.7688 -8.3893 0.0000 0.0000 93.7444 -1162.1461 35.9835 ENERGY: 1220 118.4152 262.4030 284.5855 10.0606 -1920.6709 -8.7582 0.0000 0.0000 91.8750 -1162.0898 35.2659 ENERGY: 1230 117.0504 261.6736 282.8420 10.6953 -1916.5335 -7.9027 0.0000 0.0000 90.3761 -1161.7988 34.6906 ENERGY: 1240 120.6532 270.6058 282.6103 12.7949 -1921.2089 -16.5673 0.0000 0.0000 89.3416 -1161.7704 34.2935 ENERGY: 1250 121.6037 271.1669 280.7565 12.2972 -1924.2654 -17.8058 0.0000 0.0000 94.1772 -1162.0696 36.1496 ENERGY: 1260 114.3134 273.8476 280.1578 11.5486 -1927.1584 -10.1255 0.0000 0.0000 95.2518 -1162.1647 36.5621 ENERGY: 1270 121.1348 266.5219 280.7555 10.7329 -1927.2288 -9.4231 0.0000 0.0000 95.5650 -1161.9417 36.6823 ENERGY: 1280 122.9209 274.1307 282.1473 10.7477 -1931.5304 -14.1506 0.0000 0.0000 93.8466 -1161.8879 36.0227 ENERGY: 1290 117.2523 267.0713 283.2539 13.0126 -1932.8272 -8.9633 0.0000 0.0000 98.9823 -1162.2180 37.9940 TIMING: 1300 CPU: 12.5811, 0.00589962/step Wall: 12.5811, 0.00589962/step, 0.0060635 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1300 115.0032 269.1756 284.3239 12.0502 -1932.9640 -5.3389 0.0000 0.0000 95.4187 -1162.3313 36.6261 ENERGY: 1310 121.7144 269.7686 285.9025 11.7178 -1934.5259 -9.9621 0.0000 0.0000 93.3349 -1162.0499 35.8263 ENERGY: 1320 116.9722 272.1780 284.7754 10.6378 -1933.0342 -4.5126 0.0000 0.0000 91.1677 -1161.8158 34.9944 ENERGY: 1330 118.0687 268.3309 283.9208 10.8767 -1928.8445 -8.3589 0.0000 0.0000 94.0002 -1162.0061 36.0817 ENERGY: 1340 122.6807 266.3232 282.3799 12.1533 -1930.0327 -11.0907 0.0000 0.0000 95.3323 -1162.2540 36.5930 ENERGY: 1350 121.8355 273.8214 283.1312 13.2683 -1933.9279 -15.3812 0.0000 0.0000 95.1070 -1162.1457 36.5065 ENERGY: 1360 122.6629 266.1983 280.9307 10.7235 -1929.5173 -8.1539 0.0000 0.0000 95.2161 -1161.9397 36.5484 ENERGY: 1370 118.3599 274.0204 280.5426 10.8335 -1928.3011 -11.7484 0.0000 0.0000 94.2963 -1161.9968 36.1953 ENERGY: 1380 120.4726 266.7906 283.1095 13.1140 -1933.8671 -8.1208 0.0000 0.0000 96.3392 -1162.1621 36.9795 ENERGY: 1390 123.2669 267.7653 282.9350 12.0052 -1932.0636 -11.3169 0.0000 0.0000 95.3177 -1162.0903 36.5874 TIMING: 1400 CPU: 13.1748, 0.00593714/step Wall: 13.1748, 0.00593713/step, 0.00593713 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1400 117.7995 268.8713 282.5550 10.7787 -1932.4883 -5.0116 0.0000 0.0000 95.5487 -1161.9467 36.6760 ENERGY: 1410 121.3451 262.5962 282.5153 11.1752 -1931.0923 -2.8418 0.0000 0.0000 94.3407 -1161.9616 36.2124 ENERGY: 1420 122.4262 264.0363 281.2018 13.6367 -1931.7457 -4.2526 0.0000 0.0000 92.6530 -1162.0442 35.5645 ENERGY: 1430 116.7555 262.1964 280.3604 12.3325 -1923.7450 -4.0819 0.0000 0.0000 94.1592 -1162.0228 36.1427 ENERGY: 1440 115.9046 272.5403 280.4202 10.8872 -1927.2926 -7.4965 0.0000 0.0000 93.1040 -1161.9329 35.7376 ENERGY: 1450 124.4882 266.2169 281.4745 10.6634 -1930.0364 -7.1100 0.0000 0.0000 92.3920 -1161.9114 35.4644 ENERGY: 1460 117.6479 274.2869 278.6738 11.6189 -1931.4862 -6.6299 0.0000 0.0000 93.9878 -1161.9008 36.0769 ENERGY: 1470 126.0916 263.9639 278.7875 10.5433 -1926.0003 -9.3844 0.0000 0.0000 94.1583 -1161.8400 36.1424 ENERGY: 1480 124.6437 268.0962 277.7109 10.2757 -1928.7571 -8.5942 0.0000 0.0000 94.7891 -1161.8358 36.3845 ENERGY: 1490 119.9423 263.8758 276.6436 10.2242 -1921.7146 -8.7715 0.0000 0.0000 97.8546 -1161.9456 37.5612 TIMING: 1500 CPU: 13.7733, 0.00598495/step Wall: 13.7733, 0.00598496/step, 0.00581871 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1500 111.3675 269.4117 276.0117 11.5024 -1922.8109 -4.0219 0.0000 0.0000 96.5396 -1161.9999 37.0564 ENERGY: 1510 125.2530 262.4696 276.3062 10.9551 -1928.5986 -7.9527 0.0000 0.0000 99.5937 -1161.9738 38.2287 ENERGY: 1520 120.4756 263.3485 275.7853 11.2343 -1926.5031 -3.3258 0.0000 0.0000 97.1198 -1161.8653 37.2791 ENERGY: 1530 120.1104 271.1071 274.6170 11.1019 -1934.1332 0.8454 0.0000 0.0000 94.5198 -1161.8315 36.2811 ENERGY: 1540 118.3988 272.5917 272.8264 9.9245 -1935.1196 0.8988 0.0000 0.0000 98.5683 -1161.9112 37.8351 ENERGY: 1550 129.5757 267.0632 274.0050 10.6333 -1940.9313 -2.7974 0.0000 0.0000 100.5061 -1161.9455 38.5789 ENERGY: 1560 117.8340 276.1414 276.2495 12.0467 -1938.5869 -3.3335 0.0000 0.0000 97.7166 -1161.9322 37.5082 ENERGY: 1570 119.0097 277.8174 274.3511 11.0120 -1944.6288 -1.9528 0.0000 0.0000 102.3679 -1162.0234 39.2936 ENERGY: 1580 123.3593 278.5669 272.5639 9.4364 -1950.6062 0.6230 0.0000 0.0000 103.9676 -1162.0891 39.9076 ENERGY: 1590 126.5283 275.8888 273.2396 11.3041 -1953.3742 2.4753 0.0000 0.0000 101.9174 -1162.0207 39.1206 TIMING: 1600 CPU: 14.3766, 0.00603307/step Wall: 14.3766, 0.00603306/step, 0.00569789 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1600 125.9878 277.1068 275.0212 14.0867 -1961.3617 7.8954 0.0000 0.0000 99.3223 -1161.9415 38.1245 ENERGY: 1610 124.5224 280.1363 272.6051 13.3889 -1963.7995 10.1822 0.0000 0.0000 100.9797 -1161.9848 38.7607 ENERGY: 1620 123.3585 280.6170 269.8917 10.2232 -1956.8763 7.9484 0.0000 0.0000 102.8060 -1162.0316 39.4617 ENERGY: 1630 124.2724 274.3769 272.0813 10.9813 -1954.1371 4.9506 0.0000 0.0000 105.4138 -1162.0608 40.4627 ENERGY: 1640 114.8094 280.2259 275.1255 10.9069 -1952.3229 0.2333 0.0000 0.0000 108.9340 -1162.0879 41.8139 ENERGY: 1650 117.0973 277.6369 274.8422 11.5665 -1954.0109 4.2897 0.0000 0.0000 106.4582 -1162.1201 40.8636 ENERGY: 1660 116.4441 270.4301 275.5109 10.1349 -1944.7504 2.8340 0.0000 0.0000 107.2628 -1162.1336 41.1725 ENERGY: 1670 121.5633 276.0949 276.5530 10.6632 -1951.2950 1.4298 0.0000 0.0000 102.9708 -1162.0199 39.5250 ENERGY: 1680 122.7885 280.6087 276.1395 10.5744 -1953.6777 -1.4984 0.0000 0.0000 103.1194 -1161.9457 39.5820 ENERGY: 1690 122.9026 280.9650 276.3221 11.1533 -1953.1018 -2.0895 0.0000 0.0000 101.8470 -1162.0012 39.0936 TIMING: 1700 CPU: 14.9823, 0.00605749/step Wall: 14.9823, 0.00605749/step, 0.0055527 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1700 118.1048 285.5419 278.2521 11.7968 -1959.5461 -0.2659 0.0000 0.0000 104.0089 -1162.1076 39.9234 ENERGY: 1710 124.6272 279.1950 277.1345 10.6364 -1960.8252 -0.9457 0.0000 0.0000 108.0549 -1162.1229 41.4765 ENERGY: 1720 121.3835 281.5563 277.7736 12.1852 -1961.7067 -1.5669 0.0000 0.0000 108.3011 -1162.0739 41.5710 ENERGY: 1730 121.7737 274.1765 277.7388 12.1221 -1955.9353 0.5294 0.0000 0.0000 107.5571 -1162.0377 41.2854 ENERGY: 1740 123.9709 282.8101 274.7124 11.3081 -1955.2722 -2.5628 0.0000 0.0000 103.0439 -1161.9896 39.5530 ENERGY: 1750 121.4070 284.4870 274.6115 11.9207 -1952.9567 -6.4134 0.0000 0.0000 104.9591 -1161.9848 40.2882 ENERGY: 1760 123.0772 283.2906 273.5591 12.6893 -1957.0026 -5.9089 0.0000 0.0000 108.2775 -1162.0179 41.5619 ENERGY: 1770 122.2521 285.3358 271.7764 12.3707 -1958.1762 -2.5328 0.0000 0.0000 106.9369 -1162.0372 41.0473 ENERGY: 1780 121.4130 286.2831 272.1704 10.3682 -1958.4080 -2.7301 0.0000 0.0000 108.8592 -1162.0443 41.7852 ENERGY: 1790 124.3557 278.2900 274.8317 10.4658 -1959.4178 2.6058 0.0000 0.0000 106.8589 -1162.0099 41.0174 TIMING: 1800 CPU: 15.5841, 0.0060174/step Wall: 15.5841, 0.00601741/step, 0.00534881 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1800 120.5561 278.0170 278.3310 11.8310 -1964.9956 5.8719 0.0000 0.0000 108.3486 -1162.0400 41.5893 ENERGY: 1810 117.3355 277.4861 279.8650 11.5673 -1963.4378 5.2352 0.0000 0.0000 109.9111 -1162.0374 42.1890 ENERGY: 1820 119.5176 271.0058 280.2120 10.0800 -1956.3803 6.5612 0.0000 0.0000 107.0708 -1161.9328 41.0988 ENERGY: 1830 116.4818 274.1033 282.2622 9.6807 -1959.2371 4.6342 0.0000 0.0000 110.1517 -1161.9233 42.2813 ENERGY: 1840 120.0984 273.1903 284.7382 10.5256 -1965.6043 6.7624 0.0000 0.0000 108.2744 -1162.0150 41.5608 ENERGY: 1850 117.7446 269.8291 283.3135 9.7015 -1959.6045 7.7495 0.0000 0.0000 109.1147 -1162.1518 41.8833 ENERGY: 1860 118.0432 272.8831 280.8397 10.7437 -1954.1957 0.7354 0.0000 0.0000 108.7856 -1162.1651 41.7570 ENERGY: 1870 121.2334 280.9244 279.4982 11.1233 -1960.7207 -2.5718 0.0000 0.0000 108.4615 -1162.0519 41.6326 ENERGY: 1880 122.8017 277.8546 280.3648 12.0189 -1956.3099 -7.1015 0.0000 0.0000 108.3715 -1161.9999 41.5980 ENERGY: 1890 123.2440 276.2783 280.5034 9.7143 -1956.8527 -6.0008 0.0000 0.0000 111.0002 -1162.1133 42.6070 TIMING: 1900 CPU: 16.1878, 0.00603696/step Wall: 16.1878, 0.00603695/step, 0.00519849 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1900 122.3781 279.1178 279.4684 10.8280 -1962.4090 -4.2395 0.0000 0.0000 112.6609 -1162.1954 43.2445 ENERGY: 1910 123.9810 283.7044 280.3964 11.8751 -1969.1831 -1.8407 0.0000 0.0000 108.9531 -1162.1140 41.8213 ENERGY: 1920 124.0490 277.4876 282.2904 10.7210 -1963.8803 -1.0277 0.0000 0.0000 108.3377 -1162.0223 41.5851 ENERGY: 1930 126.0531 274.1834 282.0042 9.8077 -1965.4080 1.7647 0.0000 0.0000 109.5618 -1162.0330 42.0549 ENERGY: 1940 117.2212 277.5856 279.6984 10.5073 -1962.1374 4.0683 0.0000 0.0000 110.9333 -1162.1232 42.5814 ENERGY: 1950 115.6538 275.1342 280.5811 11.0598 -1959.3091 1.5271 0.0000 0.0000 113.1845 -1162.1686 43.4455 ENERGY: 1960 119.0755 266.2113 282.0788 11.4232 -1954.3824 1.2037 0.0000 0.0000 112.3148 -1162.0752 43.1116 ENERGY: 1970 117.1379 272.3724 283.1823 11.3637 -1955.4708 2.7754 0.0000 0.0000 106.6430 -1161.9961 40.9345 ENERGY: 1980 116.9282 272.5280 285.1264 10.4155 -1959.8671 2.6488 0.0000 0.0000 110.1301 -1162.0901 42.2731 ENERGY: 1990 115.9827 275.2358 284.6838 10.9631 -1959.6611 3.8655 0.0000 0.0000 106.7648 -1162.1653 40.9813 WRITING COORDINATES TO DCD FILE AT STEP 2000 REASSIGNING VELOCITIES AT STEP 2000 TO 75 KELVIN. TIMING: 2000 CPU: 16.7989, 0.00611124/step Wall: 16.7989, 0.00611124/step, 0.0050927 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2000 121.1796 276.9167 283.9341 10.8907 -1963.4692 -2.5115 0.0000 0.0000 192.6039 -1080.4557 73.9304 ENERGY: 2010 131.5838 300.2071 294.6081 14.0908 -1966.4226 -1.8410 0.0000 0.0000 148.0473 -1079.7267 56.8274 ENERGY: 2020 137.3165 297.7773 294.7456 11.1603 -1961.4932 -0.3982 0.0000 0.0000 141.8484 -1079.0433 54.4480 ENERGY: 2030 133.4490 306.2874 291.0008 10.3157 -1959.2611 -4.5409 0.0000 0.0000 143.5612 -1079.1879 55.1055 ENERGY: 2040 130.6887 302.7191 288.9207 11.4841 -1959.8535 -5.8517 0.0000 0.0000 152.2154 -1079.6773 58.4274 ENERGY: 2050 127.1511 310.1852 289.0281 11.5671 -1970.4420 -4.3883 0.0000 0.0000 157.3103 -1079.5885 60.3830 ENERGY: 2060 137.0211 302.6883 291.2869 12.6464 -1966.8913 -2.7081 0.0000 0.0000 146.8900 -1079.0668 56.3832 ENERGY: 2070 140.4331 296.5436 291.9782 11.7168 -1970.3944 -1.8058 0.0000 0.0000 152.3642 -1079.1642 58.4845 ENERGY: 2080 134.3747 290.0546 291.7554 11.2054 -1974.9126 9.2351 0.0000 0.0000 158.7480 -1079.5393 60.9349 ENERGY: 2090 130.2892 310.4300 293.1995 12.6689 -1985.2508 5.3526 0.0000 0.0000 153.8199 -1079.4908 59.0432 TIMING: 2100 CPU: 17.4136, 0.00614655/step Wall: 17.4136, 0.00614656/step, 0.0049514 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2100 140.6979 292.5154 294.2507 12.8299 -1975.6800 6.9167 0.0000 0.0000 149.2866 -1079.1827 57.3032 ENERGY: 2110 138.4273 311.3584 291.4348 12.3491 -1978.9526 -0.5168 0.0000 0.0000 146.8193 -1079.0805 56.3561 ENERGY: 2120 140.7912 308.6580 286.6567 12.1228 -1976.8277 4.2598 0.0000 0.0000 145.1902 -1079.1490 55.7308 ENERGY: 2130 134.6674 311.9816 283.3291 10.4965 -1973.6922 -2.4112 0.0000 0.0000 156.3753 -1079.2535 60.0241 ENERGY: 2140 138.5838 295.4829 284.9334 12.5324 -1964.5314 -1.4355 0.0000 0.0000 155.2047 -1079.2296 59.5748 ENERGY: 2150 141.5019 307.0323 283.7389 12.2354 -1975.5525 0.6398 0.0000 0.0000 151.2244 -1079.1798 58.0470 ENERGY: 2160 137.2557 302.9822 286.7584 12.9377 -1979.4407 4.7982 0.0000 0.0000 155.5574 -1079.1511 59.7102 ENERGY: 2170 130.4583 306.5403 290.6740 12.2508 -1981.7450 12.8514 0.0000 0.0000 150.0050 -1078.9653 57.5789 ENERGY: 2180 139.1723 295.5336 288.3006 10.9184 -1985.6369 23.0904 0.0000 0.0000 149.6784 -1078.9432 57.4535 ENERGY: 2190 131.7271 307.1429 287.8589 12.9505 -1992.3126 23.3091 0.0000 0.0000 150.2717 -1079.0524 57.6813 TIMING: 2200 CPU: 18.0415, 0.00627905/step Wall: 18.0415, 0.00627904/step, 0.0048837 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2200 129.4644 308.4890 287.4005 15.1180 -1989.8873 20.8850 0.0000 0.0000 149.4826 -1079.0478 57.3784 ENERGY: 2210 134.0664 305.8782 287.2339 11.4739 -1986.4949 20.1026 0.0000 0.0000 148.7036 -1079.0364 57.0794 ENERGY: 2220 136.6336 312.0362 289.0492 10.1646 -1993.5557 11.6107 0.0000 0.0000 154.9077 -1079.1535 59.4608 ENERGY: 2230 143.5704 296.7999 292.1273 11.2528 -1978.4379 0.5980 0.0000 0.0000 154.8763 -1079.2131 59.4487 ENERGY: 2240 142.9307 303.8224 295.0449 13.5597 -1976.9080 -7.2516 0.0000 0.0000 149.6280 -1079.1740 57.4342 ENERGY: 2250 146.0415 302.3397 296.5705 11.6754 -1980.4593 -5.6378 0.0000 0.0000 150.3045 -1079.1656 57.6939 ENERGY: 2260 136.8570 310.2158 298.4803 10.9696 -1983.6941 -3.0364 0.0000 0.0000 150.9893 -1079.2185 57.9567 ENERGY: 2270 137.5388 303.8451 296.6980 12.6135 -1971.9740 -3.9523 0.0000 0.0000 146.0095 -1079.2215 56.0452 ENERGY: 2280 133.0845 311.8355 294.4915 13.9800 -1980.2955 -2.6903 0.0000 0.0000 150.3625 -1079.2317 57.7161 ENERGY: 2290 143.9808 302.7322 294.5257 13.3176 -1987.6856 -1.0154 0.0000 0.0000 154.8356 -1079.3091 59.4331 TIMING: 2300 CPU: 18.6675, 0.00626021/step Wall: 18.6675, 0.00626022/step, 0.00469516 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2300 138.0666 310.0424 292.7409 12.5215 -1986.4235 -0.5732 0.0000 0.0000 154.1941 -1079.4312 59.1869 ENERGY: 2310 148.0276 301.0145 288.5808 11.6905 -1987.1043 -0.5006 0.0000 0.0000 158.8193 -1079.4723 60.9622 ENERGY: 2320 137.1491 310.1512 286.2889 13.6278 -1986.9812 2.3251 0.0000 0.0000 158.0671 -1079.3719 60.6735 ENERGY: 2330 140.7186 300.0009 289.7987 12.7562 -1985.4594 3.9007 0.0000 0.0000 158.9816 -1079.3027 61.0246 ENERGY: 2340 134.1361 296.4959 291.7842 13.9267 -1978.7781 9.0333 0.0000 0.0000 154.0853 -1079.3168 59.1451 ENERGY: 2350 135.9226 305.7459 287.0104 11.2203 -1991.2615 7.6410 0.0000 0.0000 164.2455 -1079.4758 63.0451 ENERGY: 2360 132.6249 310.2363 287.7122 11.9253 -1989.1694 7.4947 0.0000 0.0000 159.7774 -1079.3985 61.3300 ENERGY: 2370 144.1100 308.0184 289.3709 13.5021 -1989.2000 3.1908 0.0000 0.0000 151.7796 -1079.2281 58.2601 ENERGY: 2380 141.1889 305.8715 285.7575 12.1921 -1983.2483 3.4891 0.0000 0.0000 155.5508 -1079.1985 59.7076 ENERGY: 2390 139.9086 309.1715 288.4428 12.6792 -1987.3388 5.5828 0.0000 0.0000 152.3691 -1079.1848 58.4864 TIMING: 2400 CPU: 19.2939, 0.00626415/step Wall: 19.2939, 0.00626415/step, 0.00452411 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2400 135.5963 299.6160 288.1234 13.8326 -1983.4008 8.9113 0.0000 0.0000 158.1005 -1079.2206 60.6863 ENERGY: 2410 141.9721 301.2755 291.4037 14.6436 -1992.1744 7.7195 0.0000 0.0000 156.0127 -1079.1472 59.8849 ENERGY: 2420 140.1136 296.4603 291.0307 12.0944 -1985.9384 8.5238 0.0000 0.0000 158.5843 -1079.1312 60.8721 ENERGY: 2430 135.5678 303.8658 291.7282 10.9338 -1986.6190 5.5192 0.0000 0.0000 159.7995 -1079.2048 61.3385 ENERGY: 2440 136.6532 298.6675 294.8109 13.4220 -1985.2875 5.3964 0.0000 0.0000 157.1137 -1079.2238 60.3075 ENERGY: 2450 139.1499 312.7754 291.8092 11.9396 -1997.9642 2.3285 0.0000 0.0000 160.7939 -1079.1678 61.7202 ENERGY: 2460 132.7665 304.7230 294.0175 10.6270 -1987.1293 8.6770 0.0000 0.0000 157.2441 -1079.0742 60.3576 ENERGY: 2470 134.1933 301.2132 295.9361 11.5832 -1992.4900 9.2031 0.0000 0.0000 161.2095 -1079.1515 61.8797 ENERGY: 2480 144.2078 295.7834 296.5940 12.7511 -1992.5196 1.8438 0.0000 0.0000 162.1124 -1079.2271 62.2263 ENERGY: 2490 142.6954 292.4364 299.9390 16.2547 -1993.0883 -0.4222 0.0000 0.0000 162.9949 -1079.1902 62.5650 TIMING: 2500 CPU: 19.9793, 0.00685358/step Wall: 19.9793, 0.00685358/step, 0.00475943 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2500 141.8520 298.9200 298.5635 13.4968 -1993.2853 -0.7462 0.0000 0.0000 162.0315 -1079.1677 62.1952 ENERGY: 2510 141.7607 306.9704 298.4986 10.5633 -1998.5128 0.1350 0.0000 0.0000 161.3084 -1079.2764 61.9177 ENERGY: 2520 141.9853 303.5124 303.0638 11.0087 -2004.1091 4.6647 0.0000 0.0000 160.6349 -1079.2394 61.6592 ENERGY: 2530 139.3732 304.6779 306.1498 12.0733 -2006.7128 2.5746 0.0000 0.0000 162.8238 -1079.0402 62.4994 ENERGY: 2540 144.0739 309.4221 303.8188 14.1795 -2016.1045 4.6034 0.0000 0.0000 161.0670 -1078.9397 61.8250 ENERGY: 2550 140.6983 302.8406 305.4974 11.0829 -2008.4358 8.4935 0.0000 0.0000 160.6943 -1079.1289 61.6820 ENERGY: 2560 127.7665 303.2086 306.3939 11.9199 -2005.4026 11.4619 0.0000 0.0000 165.3123 -1079.3395 63.4546 ENERGY: 2570 140.0608 296.8145 304.4831 14.0606 -2010.3247 10.9751 0.0000 0.0000 164.7021 -1079.2285 63.2203 ENERGY: 2580 142.0087 298.9418 299.4452 12.5909 -2005.5711 4.0549 0.0000 0.0000 169.4362 -1079.0933 65.0375 ENERGY: 2590 138.3715 296.3942 297.0035 10.8444 -2001.6845 11.7558 0.0000 0.0000 168.1453 -1079.1698 64.5420 TIMING: 2600 CPU: 20.6105, 0.00631219/step Wall: 20.6105, 0.00631218/step, 0.00420812 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2600 135.1346 296.5866 293.8478 12.6696 -2008.8484 15.1427 0.0000 0.0000 176.0706 -1079.3965 67.5841 ENERGY: 2610 136.1637 298.1070 289.7828 12.5194 -2008.6788 11.4348 0.0000 0.0000 181.2554 -1079.4156 69.5743 ENERGY: 2620 135.0286 294.2926 291.3967 13.6317 -2004.9717 14.1556 0.0000 0.0000 177.2028 -1079.2636 68.0187 ENERGY: 2630 139.3972 296.6530 295.7838 11.4515 -2015.1386 14.1522 0.0000 0.0000 178.4757 -1079.2252 68.5073 ENERGY: 2640 142.3722 315.0501 293.0945 11.9519 -2025.7509 3.9576 0.0000 0.0000 180.0741 -1079.2506 69.1208 ENERGY: 2650 144.0514 302.7365 290.1827 14.3764 -2014.2488 -1.1977 0.0000 0.0000 184.8163 -1079.2831 70.9411 ENERGY: 2660 144.9130 305.3521 292.9830 14.1615 -2015.2562 -8.0769 0.0000 0.0000 186.6200 -1079.3035 71.6335 ENERGY: 2670 146.5787 304.7225 297.2012 12.4775 -2023.1312 -6.9687 0.0000 0.0000 189.7766 -1079.3434 72.8451 ENERGY: 2680 135.2309 309.8032 299.8783 11.4063 -2020.8459 -4.8505 0.0000 0.0000 190.0934 -1079.2842 72.9667 ENERGY: 2690 134.2534 312.4674 303.6112 13.5372 -2031.6480 3.5088 0.0000 0.0000 185.0974 -1079.1726 71.0490 TIMING: 2700 CPU: 21.2397, 0.00629186/step Wall: 21.2397, 0.00629186/step, 0.0040198 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2700 135.2354 313.5141 302.9670 12.7071 -2043.6540 9.0344 0.0000 0.0000 190.9870 -1079.2089 73.3097 ENERGY: 2710 138.3237 302.4684 298.7582 11.8256 -2039.6512 13.9568 0.0000 0.0000 195.0597 -1079.2589 74.8730 ENERGY: 2720 134.3550 303.4161 298.9132 12.7782 -2033.5736 19.5517 0.0000 0.0000 185.3788 -1079.1807 71.1570 ENERGY: 2730 138.9423 303.9928 293.2760 11.2787 -2045.3511 31.0577 0.0000 0.0000 187.6552 -1079.1484 72.0308 ENERGY: 2740 135.7830 312.8349 287.9599 13.0952 -2043.0152 28.0580 0.0000 0.0000 186.1134 -1079.1708 71.4390 ENERGY: 2750 133.7004 309.0691 282.1855 14.8506 -2029.0695 21.2559 0.0000 0.0000 188.7727 -1079.2352 72.4597 ENERGY: 2760 131.6188 302.8606 284.7593 15.4463 -2027.8440 26.4475 0.0000 0.0000 187.5297 -1079.1818 71.9826 ENERGY: 2770 134.4603 315.3917 287.7224 12.2422 -2036.8865 28.6126 0.0000 0.0000 179.3882 -1079.0691 68.8576 ENERGY: 2780 136.0083 307.3836 289.9447 12.4934 -2030.9968 25.8118 0.0000 0.0000 180.2870 -1079.0680 69.2026 ENERGY: 2790 135.4756 295.2756 292.1049 16.7024 -2031.3439 29.3246 0.0000 0.0000 183.3434 -1079.1175 70.3758 TIMING: 2800 CPU: 21.8487, 0.00609007/step Wall: 21.8487, 0.00609007/step, 0.00372171 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2800 136.1363 308.3903 294.0792 15.5916 -2028.7428 15.9448 0.0000 0.0000 179.5047 -1079.0958 68.9023 ENERGY: 2810 139.6144 302.3068 292.4097 13.4955 -2024.7720 14.0880 0.0000 0.0000 183.6939 -1079.1639 70.5103 ENERGY: 2820 136.4977 300.9531 290.0603 13.3066 -2015.8444 9.9238 0.0000 0.0000 185.8929 -1079.2099 71.3543 ENERGY: 2830 133.7040 307.7881 286.9794 15.0243 -2010.8648 5.0372 0.0000 0.0000 183.1916 -1079.1402 70.3175 ENERGY: 2840 139.2637 304.6362 286.7183 14.9124 -2014.2723 5.5385 0.0000 0.0000 184.1341 -1079.0692 70.6792 ENERGY: 2850 140.7429 305.2146 293.2635 13.9189 -2020.5723 1.4081 0.0000 0.0000 186.9092 -1079.1150 71.7445 ENERGY: 2860 140.1076 308.9287 300.1989 12.5346 -2032.0620 6.6094 0.0000 0.0000 184.4283 -1079.2545 70.7922 ENERGY: 2870 143.9211 303.1174 300.9170 14.8475 -2029.9622 5.6231 0.0000 0.0000 182.2044 -1079.3316 69.9386 ENERGY: 2880 141.5243 316.7872 300.7183 16.1927 -2032.3849 -1.9429 0.0000 0.0000 179.9155 -1079.1898 69.0600 ENERGY: 2890 152.7830 307.7459 302.0380 14.2320 -2032.6260 0.3110 0.0000 0.0000 176.4458 -1079.0703 67.7281 TIMING: 2900 CPU: 22.4576, 0.0060894/step Wall: 22.4576, 0.00608941/step, 0.00355216 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2900 144.9889 314.6613 298.1763 13.3279 -2034.2162 3.3234 0.0000 0.0000 180.5103 -1079.2283 69.2883 ENERGY: 2910 134.4419 314.2441 297.1354 12.6726 -2030.4520 8.9784 0.0000 0.0000 183.5658 -1079.4139 70.4611 ENERGY: 2920 143.1542 320.6382 298.0851 16.2659 -2043.4388 10.8289 0.0000 0.0000 175.2104 -1079.2562 67.2539 ENERGY: 2930 138.3705 304.1803 296.6032 15.8072 -2031.9829 15.0553 0.0000 0.0000 182.7770 -1079.1895 70.1583 ENERGY: 2940 137.9000 302.8614 300.0861 15.7470 -2038.8323 20.2232 0.0000 0.0000 182.7126 -1079.3022 70.1336 ENERGY: 2950 144.2888 298.9903 301.5776 15.7345 -2035.6689 16.0917 0.0000 0.0000 179.5595 -1079.4265 68.9233 ENERGY: 2960 138.4640 302.3558 295.6114 13.8178 -2028.5790 12.4934 0.0000 0.0000 186.4000 -1079.4365 71.5490 ENERGY: 2970 137.5166 301.9221 296.2156 14.1280 -2026.5693 12.6959 0.0000 0.0000 184.8032 -1079.2879 70.9361 ENERGY: 2980 144.0023 306.7145 299.3831 14.7197 -2034.3719 9.4591 0.0000 0.0000 180.8327 -1079.2604 69.4120 ENERGY: 2990 146.8520 301.1306 295.1956 14.9601 -2033.0506 7.9571 0.0000 0.0000 187.5430 -1079.4121 71.9878 WRITING COORDINATES TO DCD FILE AT STEP 3000 REASSIGNING VELOCITIES AT STEP 3000 TO 100 KELVIN. TIMING: 3000 CPU: 23.063, 0.00605401/step Wall: 23.063, 0.006054/step, 0.00336333 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3000 133.1998 300.3603 293.2708 13.0066 -2022.9005 12.4061 0.0000 0.0000 271.4627 -999.1943 104.2000 ENERGY: 3010 165.9623 322.5752 306.1572 16.9660 -2035.0585 6.5891 0.0000 0.0000 218.5934 -998.2152 83.9063 ENERGY: 3020 162.5673 324.9198 306.5495 14.8623 -2026.0156 16.4058 0.0000 0.0000 203.4080 -997.3028 78.0775 ENERGY: 3030 159.6828 310.2778 302.1278 16.5479 -2024.5934 27.2457 0.0000 0.0000 211.3093 -997.4021 81.1103 ENERGY: 3040 158.2684 314.5876 305.4938 14.1673 -2042.3387 21.2661 0.0000 0.0000 230.5818 -997.9736 88.5080 ENERGY: 3050 161.3487 323.4087 314.0807 18.3557 -2054.5895 13.5330 0.0000 0.0000 225.8885 -997.9741 86.7065 ENERGY: 3060 164.4321 322.3379 309.0691 15.9423 -2038.7504 10.2019 0.0000 0.0000 219.2543 -997.5128 84.1600 ENERGY: 3070 168.0856 333.0775 307.0656 14.2429 -2040.6239 6.1445 0.0000 0.0000 214.7088 -997.2989 82.4152 ENERGY: 3080 154.5431 340.5487 312.3509 17.6847 -2042.3188 2.2409 0.0000 0.0000 217.2770 -997.6736 83.4010 ENERGY: 3090 151.7108 343.7602 307.7284 14.5979 -2033.0727 -9.7576 0.0000 0.0000 227.0092 -998.0238 87.1367 TIMING: 3100 CPU: 23.6673, 0.00604303/step Wall: 23.6673, 0.00604303/step, 0.00318938 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3100 161.2692 336.8487 305.6100 15.3303 -2032.5182 -3.9262 0.0000 0.0000 219.6769 -997.7091 84.3222 ENERGY: 3110 174.8247 320.2919 310.8459 16.2460 -2033.8808 -1.5050 0.0000 0.0000 215.9574 -997.2199 82.8945 ENERGY: 3120 166.4808 330.7349 305.2317 15.7314 -2027.8108 -9.3875 0.0000 0.0000 221.8313 -997.1883 85.1492 ENERGY: 3130 157.4383 337.8112 302.8172 13.8998 -2035.4629 1.7502 0.0000 0.0000 224.2331 -997.5130 86.0711 ENERGY: 3140 152.1357 338.3268 298.7807 14.1058 -2037.9248 1.5508 0.0000 0.0000 235.2342 -997.7910 90.2938 ENERGY: 3150 157.3731 332.5038 297.9114 16.2189 -2028.0424 -2.2794 0.0000 0.0000 228.7338 -997.5808 87.7987 ENERGY: 3160 158.7534 333.2784 295.1492 13.6533 -2030.5669 7.9604 0.0000 0.0000 224.5053 -997.2670 86.1756 ENERGY: 3170 160.3137 340.4281 296.3411 13.8429 -2035.8130 4.8739 0.0000 0.0000 222.8352 -997.1781 85.5345 ENERGY: 3180 166.2858 327.9687 295.2440 13.1681 -2041.8816 13.8180 0.0000 0.0000 228.0973 -997.2996 87.5544 ENERGY: 3190 161.1708 330.3373 298.3603 15.2031 -2053.0569 22.4260 0.0000 0.0000 228.2202 -997.3393 87.6015 TIMING: 3200 CPU: 24.2704, 0.00603128/step Wall: 24.2704, 0.00603128/step, 0.00301564 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3200 166.0213 354.3223 300.0212 15.7905 -2072.1077 18.3080 0.0000 0.0000 220.3550 -997.2894 84.5825 ENERGY: 3210 165.1073 333.2323 299.4002 17.4912 -2060.1508 18.8847 0.0000 0.0000 228.5547 -997.4803 87.7299 ENERGY: 3220 158.1905 341.1192 294.9619 16.9152 -2046.2684 18.2386 0.0000 0.0000 219.3353 -997.5078 84.1911 ENERGY: 3230 162.8032 334.0190 292.3285 13.2281 -2049.7990 28.1535 0.0000 0.0000 221.7738 -997.4930 85.1271 ENERGY: 3240 162.6049 336.4639 296.7363 14.5627 -2046.7392 17.6959 0.0000 0.0000 221.2038 -997.4717 84.9083 ENERGY: 3250 159.1747 328.1353 296.0425 16.1641 -2042.0824 14.4909 0.0000 0.0000 230.4622 -997.6126 88.4621 ENERGY: 3260 166.9030 335.3383 295.7151 14.1791 -2062.2624 22.8996 0.0000 0.0000 229.5732 -997.6542 88.1209 ENERGY: 3270 160.9335 341.5774 295.6277 15.3524 -2056.6742 13.1765 0.0000 0.0000 232.4427 -997.5640 89.2223 ENERGY: 3280 166.3591 335.8591 299.9342 16.4541 -2047.3373 6.4331 0.0000 0.0000 224.8032 -997.4945 86.2899 ENERGY: 3290 168.3666 338.6754 302.6966 16.0024 -2049.4834 1.0891 0.0000 0.0000 224.9291 -997.7243 86.3383 TIMING: 3300 CPU: 24.8838, 0.00613344/step Wall: 24.8838, 0.00613344/step, 0.00289635 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3300 156.0159 340.3348 305.7156 14.8702 -2052.3245 4.6974 0.0000 0.0000 232.6918 -997.9987 89.3180 ENERGY: 3310 154.7417 335.6622 307.3693 16.9206 -2042.5227 5.2726 0.0000 0.0000 224.7936 -997.7628 86.2862 ENERGY: 3320 161.4187 330.2069 309.1915 14.8145 -2041.0309 -2.6834 0.0000 0.0000 230.6545 -997.4283 88.5360 ENERGY: 3330 165.9891 332.2522 314.4653 13.5814 -2047.6808 4.8200 0.0000 0.0000 219.2574 -997.3154 84.1612 ENERGY: 3340 167.6052 328.5959 312.2069 14.3990 -2039.9214 -5.2662 0.0000 0.0000 224.7063 -997.6744 86.2527 ENERGY: 3350 156.3344 330.8704 303.7255 16.5514 -2036.4905 -2.7631 0.0000 0.0000 233.8651 -997.9068 89.7683 ENERGY: 3360 167.4426 333.3536 305.0919 14.8090 -2035.8126 -5.0602 0.0000 0.0000 222.5210 -997.6546 85.4139 ENERGY: 3370 162.3597 328.6868 305.9056 13.6675 -2034.4318 -2.9796 0.0000 0.0000 229.3544 -997.4374 88.0369 ENERGY: 3380 155.1792 328.6118 309.1543 16.5459 -2027.9598 -0.8565 0.0000 0.0000 221.9377 -997.3873 85.1901 ENERGY: 3390 160.2042 328.3501 307.0302 16.9546 -2043.9394 1.3690 0.0000 0.0000 232.3896 -997.6417 89.2020 TIMING: 3400 CPU: 25.5118, 0.00627977/step Wall: 25.5118, 0.00627977/step, 0.00279101 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3400 165.1984 323.3336 300.7844 15.5011 -2047.3835 9.8858 0.0000 0.0000 235.0456 -997.6346 90.2215 ENERGY: 3410 156.2761 329.4318 302.0390 14.0753 -2045.3996 14.2199 0.0000 0.0000 232.0690 -997.2885 89.0789 ENERGY: 3420 168.0444 331.0644 302.0340 14.1609 -2050.8300 8.3300 0.0000 0.0000 230.0060 -997.1903 88.2870 ENERGY: 3430 164.3252 339.1951 295.3965 14.1052 -2058.5153 10.4077 0.0000 0.0000 237.5756 -997.5100 91.1926 ENERGY: 3440 151.2184 334.0742 293.8207 15.9817 -2042.1608 9.1445 0.0000 0.0000 240.1908 -997.7305 92.1964 ENERGY: 3450 166.3330 334.0209 293.5060 16.0362 -2052.4890 7.8901 0.0000 0.0000 237.2183 -997.4845 91.0554 ENERGY: 3460 173.5446 341.3504 296.3836 15.5030 -2050.2892 6.5219 0.0000 0.0000 219.8858 -997.0999 84.4024 ENERGY: 3470 165.9244 336.3846 300.7249 13.0206 -2033.5794 3.0868 0.0000 0.0000 217.2564 -997.1816 83.3931 ENERGY: 3480 158.9388 328.1276 299.5741 16.5882 -2030.1482 2.3428 0.0000 0.0000 227.0975 -997.4793 87.1706 ENERGY: 3490 163.4118 316.9020 297.4727 18.7603 -2031.4617 8.9076 0.0000 0.0000 228.4716 -997.5358 87.6980 TIMING: 3500 CPU: 26.138, 0.00626191/step Wall: 26.138, 0.00626192/step, 0.00260913 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3500 159.0513 320.9361 300.3602 16.1450 -2033.2746 6.7881 0.0000 0.0000 232.4799 -997.5140 89.2366 ENERGY: 3510 154.7646 322.6092 301.8600 15.4066 -2038.3920 17.6521 0.0000 0.0000 228.5881 -997.5114 87.7428 ENERGY: 3520 158.0681 324.2507 299.2993 17.0360 -2028.5598 9.1418 0.0000 0.0000 223.2910 -997.4728 85.7095 ENERGY: 3530 156.5452 311.8208 299.8038 16.8938 -2022.0899 17.0482 0.0000 0.0000 222.6544 -997.3238 85.4651 ENERGY: 3540 157.6148 329.2344 304.0328 13.8186 -2025.8969 11.2428 0.0000 0.0000 212.7139 -997.2397 81.6495 ENERGY: 3550 159.0020 336.8609 300.5418 16.0510 -2032.0304 -0.1311 0.0000 0.0000 222.2221 -997.4837 85.2992 ENERGY: 3560 160.3485 331.5546 296.9782 16.1923 -2029.4981 -5.1351 0.0000 0.0000 231.8909 -997.6687 89.0105 ENERGY: 3570 157.7315 332.9311 295.7947 14.7076 -2032.8823 -0.0321 0.0000 0.0000 234.1334 -997.6159 89.8713 ENERGY: 3580 158.1949 339.2703 295.8518 14.9504 -2050.2088 16.9342 0.0000 0.0000 227.4846 -997.5226 87.3192 ENERGY: 3590 152.9245 329.7088 297.4207 16.8232 -2048.9425 21.2079 0.0000 0.0000 233.1952 -997.6622 89.5112 TIMING: 3600 CPU: 26.753, 0.0061503/step Wall: 26.753, 0.00615029/step, 0.00239178 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3600 150.1058 329.9765 294.4099 15.9719 -2041.8420 18.2488 0.0000 0.0000 235.3405 -997.7885 90.3347 ENERGY: 3610 149.4957 330.5955 293.7051 16.5453 -2044.1411 19.7532 0.0000 0.0000 236.1996 -997.8466 90.6644 ENERGY: 3620 155.3869 322.7171 291.6548 18.1876 -2035.9880 18.4949 0.0000 0.0000 231.8225 -997.7241 88.9843 ENERGY: 3630 155.6535 318.2917 294.8100 14.4643 -2033.9783 19.1526 0.0000 0.0000 233.9665 -997.6397 89.8072 ENERGY: 3640 150.8987 327.0928 300.6844 15.1882 -2042.1824 14.9816 0.0000 0.0000 235.5118 -997.8249 90.4004 ENERGY: 3650 149.5506 329.6020 303.0181 16.8493 -2039.5249 10.1446 0.0000 0.0000 232.3518 -998.0085 89.1875 ENERGY: 3660 156.8010 333.1105 306.3209 16.4216 -2034.7754 3.2067 0.0000 0.0000 221.1072 -997.8074 84.8712 ENERGY: 3670 163.4469 326.5310 303.8212 16.1968 -2035.6461 1.4633 0.0000 0.0000 226.7039 -997.4830 87.0195 ENERGY: 3680 170.5148 332.8437 293.7135 15.0128 -2033.6547 -6.0984 0.0000 0.0000 230.2328 -997.4356 88.3741 ENERGY: 3690 164.9614 330.8243 291.5824 17.0920 -2027.1863 -4.9487 0.0000 0.0000 229.8922 -997.7827 88.2433 TIMING: 3700 CPU: 27.361, 0.00607986/step Wall: 27.361, 0.00607986/step, 0.0021955 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3700 162.2861 329.7587 290.1394 14.5734 -2030.4026 -1.8958 0.0000 0.0000 237.5066 -998.0342 91.1661 ENERGY: 3710 167.8818 341.2634 294.7756 15.8635 -2046.2037 -0.7910 0.0000 0.0000 229.5658 -997.6446 88.1181 ENERGY: 3720 164.8003 333.7537 298.6373 14.7590 -2040.6048 1.0114 0.0000 0.0000 230.3175 -997.3256 88.4066 ENERGY: 3730 159.4608 338.1566 300.4583 16.1213 -2041.1931 4.9588 0.0000 0.0000 224.5770 -997.4603 86.2031 ENERGY: 3740 158.4813 324.5191 299.5965 17.3699 -2040.2962 5.6688 0.0000 0.0000 236.8008 -997.8598 90.8952 ENERGY: 3750 159.2449 337.4634 295.1543 15.4476 -2038.9256 3.2751 0.0000 0.0000 230.6470 -997.6934 88.5331 ENERGY: 3760 163.5553 318.1446 292.7637 13.3828 -2026.0670 12.0073 0.0000 0.0000 228.9213 -997.2921 87.8707 ENERGY: 3770 167.7374 337.4930 293.2633 14.8063 -2036.2286 2.2364 0.0000 0.0000 223.5066 -997.1856 85.7923 ENERGY: 3780 156.9787 332.8640 286.9460 14.3475 -2025.0482 4.8669 0.0000 0.0000 231.5404 -997.5046 88.8760 ENERGY: 3790 146.5128 340.9235 288.3534 14.2073 -2030.9283 3.9266 0.0000 0.0000 239.3103 -997.6945 91.8584 TIMING: 3800 CPU: 27.9668, 0.0060579/step Wall: 27.9668, 0.0060579/step, 0.0020193 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3800 151.5738 343.8302 294.0584 15.5607 -2037.2991 4.1077 0.0000 0.0000 230.6587 -997.5096 88.5376 ENERGY: 3810 164.6038 341.2526 288.8492 14.0671 -2038.7845 2.7415 0.0000 0.0000 229.8246 -997.4456 88.2174 ENERGY: 3820 163.4270 320.1338 286.7517 13.0679 -2019.4282 9.5997 0.0000 0.0000 228.9934 -997.4548 87.8983 ENERGY: 3830 166.9577 338.8342 288.7126 14.6753 -2035.4938 3.6225 0.0000 0.0000 225.2579 -997.4336 86.4645 ENERGY: 3840 160.7949 332.1414 293.1190 16.6601 -2037.1754 9.8924 0.0000 0.0000 227.1137 -997.4538 87.1768 ENERGY: 3850 157.2737 327.3671 295.0886 11.9029 -2028.0227 14.2654 0.0000 0.0000 224.6271 -997.4979 86.2224 ENERGY: 3860 155.0706 319.7840 295.3561 11.8343 -2023.0155 13.6438 0.0000 0.0000 229.6789 -997.6478 88.1615 ENERGY: 3870 157.1918 330.4440 291.6056 17.6590 -2032.8361 4.9697 0.0000 0.0000 233.3031 -997.6628 89.5526 ENERGY: 3880 162.1004 320.5914 287.6191 16.7985 -2035.1530 16.1417 0.0000 0.0000 234.2801 -997.6218 89.9276 ENERGY: 3890 156.8191 335.9075 290.2312 13.2856 -2032.8932 7.7988 0.0000 0.0000 231.3187 -997.5323 88.7909 TIMING: 3900 CPU: 28.5634, 0.0059667/step Wall: 28.5634, 0.0059667/step, 0.00182316 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3900 172.9196 321.6838 289.7011 12.8124 -2036.5034 9.0590 0.0000 0.0000 232.7735 -997.5541 89.3493 ENERGY: 3910 163.5511 338.4589 295.6042 15.0318 -2038.6449 1.1032 0.0000 0.0000 227.2862 -997.6095 87.2430 ENERGY: 3920 167.0923 329.1539 298.6911 16.8451 -2040.8142 5.5598 0.0000 0.0000 225.8286 -997.6435 86.6835 ENERGY: 3930 169.0935 337.3842 297.9229 14.3622 -2049.1804 3.2644 0.0000 0.0000 229.5239 -997.6293 88.1020 ENERGY: 3940 168.4311 327.0661 299.5092 13.7000 -2047.4297 11.8214 0.0000 0.0000 229.2594 -997.6425 88.0004 ENERGY: 3950 152.7345 326.2347 293.1366 13.2554 -2037.5796 15.1210 0.0000 0.0000 239.1830 -997.9142 91.8096 ENERGY: 3960 150.3336 342.2791 290.0549 14.0043 -2038.9113 9.8883 0.0000 0.0000 234.3735 -997.9775 89.9635 ENERGY: 3970 156.8179 340.2565 294.3124 12.2023 -2041.0641 16.1058 0.0000 0.0000 223.7348 -997.6345 85.8798 ENERGY: 3980 163.7562 323.2300 295.1730 11.8412 -2033.4619 15.3378 0.0000 0.0000 226.6912 -997.4324 87.0147 ENERGY: 3990 165.0358 325.7545 292.0379 14.2571 -2028.8434 1.5426 0.0000 0.0000 232.4729 -997.7426 89.2339 WRITING COORDINATES TO DCD FILE AT STEP 4000 REASSIGNING VELOCITIES AT STEP 4000 TO 125 KELVIN. TIMING: 4000 CPU: 29.1655, 0.00602117/step Wall: 29.1655, 0.00602117/step, 0.00167255 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4000 165.3047 333.5271 287.9039 14.4273 -2038.0801 -0.4111 0.0000 0.0000 319.2967 -918.0315 122.5610 ENERGY: 4010 179.9407 352.8717 293.3189 14.3394 -2032.1451 3.5109 0.0000 0.0000 271.1654 -916.9983 104.0859 ENERGY: 4020 172.7897 359.3695 291.6624 12.8400 -2029.0582 9.5299 0.0000 0.0000 266.5575 -916.3093 102.3172 ENERGY: 4030 176.9780 365.2581 294.3646 16.6655 -2045.1625 13.7391 0.0000 0.0000 261.6520 -916.5052 100.4342 ENERGY: 4040 173.4635 367.7850 293.3215 14.7518 -2047.3893 8.1530 0.0000 0.0000 273.0665 -916.8480 104.8156 ENERGY: 4050 177.1662 351.5081 296.9630 17.6990 -2050.5653 18.1835 0.0000 0.0000 272.4444 -916.6011 104.5768 ENERGY: 4060 181.3917 342.3904 303.9687 13.6572 -2055.4129 27.6942 0.0000 0.0000 270.0018 -916.3088 103.6393 ENERGY: 4070 183.9374 339.9682 297.7249 12.9298 -2047.2619 20.0007 0.0000 0.0000 276.1164 -916.5845 105.9864 ENERGY: 4080 167.3413 344.1359 295.0494 17.3000 -2033.1078 19.2779 0.0000 0.0000 273.2859 -916.7176 104.8998 ENERGY: 4090 183.3217 345.2761 295.3419 18.2698 -2035.3638 14.4781 0.0000 0.0000 262.3646 -916.3115 100.7078 TIMING: 4100 CPU: 29.7887, 0.00623197/step Wall: 29.7887, 0.00623197/step, 0.00155799 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4100 191.7309 347.2362 296.7562 13.8136 -2043.6417 19.3306 0.0000 0.0000 258.7411 -916.0330 99.3169 ENERGY: 4110 178.7219 348.0723 290.8744 10.6772 -2031.3914 18.4032 0.0000 0.0000 268.4144 -916.2280 103.0299 ENERGY: 4120 178.7052 359.2062 289.7370 17.1342 -2043.1820 16.0676 0.0000 0.0000 266.0653 -916.2666 102.1282 ENERGY: 4130 180.0529 361.0880 294.1516 17.2703 -2039.0977 2.1256 0.0000 0.0000 268.2617 -916.1475 102.9713 ENERGY: 4140 184.2391 360.4653 291.4918 13.3408 -2038.4574 1.2730 0.0000 0.0000 271.4682 -916.1793 104.2021 ENERGY: 4150 180.6964 364.3512 289.0683 14.0468 -2039.8761 3.9055 0.0000 0.0000 271.4679 -916.3401 104.2020 ENERGY: 4160 182.1447 357.4883 291.0417 15.2312 -2044.6973 12.3352 0.0000 0.0000 270.0385 -916.4177 103.6533 ENERGY: 4170 178.5586 369.7336 291.0163 16.0322 -2048.6698 14.8597 0.0000 0.0000 262.2671 -916.2022 100.6704 ENERGY: 4180 186.3301 349.0733 294.2837 15.9356 -2034.6985 19.8826 0.0000 0.0000 253.2850 -915.9082 97.2226 ENERGY: 4190 190.2588 357.9764 292.2653 14.9934 -2049.7770 17.3196 0.0000 0.0000 260.9180 -916.0456 100.1525 Info: Load balance cycle 3 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 208=3.1 dCurOverload=3.09815 max=0.461488 avg=0.148956 Info: Refinement at overLoad=1.02 Info: min = 1.26004e-05 processor 26 Info: max = 0.461488 processor 63 Info: total = 9.53317 average = 0.148956 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=3.1 Info: min = 1.26004e-05 processor 26 Info: max = 0.461488 processor 63 Info: total = 9.53317 average = 0.148956 Info: Testing curOverload 104=2.06 [min,max]=0, 208 Info: Refinement at overLoad=2.06 Info: min = 1.26004e-05 processor 26 Info: max = 0.305512 processor 0 Info: total = 9.53317 average = 0.148956 Info: Testing curOverload 52=1.54 [min,max]=0, 104 Info: Ignoring donor 2 because no computes Info: Refinement at overLoad=1.54 Info: min = 1.26004e-05 processor 26 Info: max = 0.266088 processor 2 Info: total = 9.53317 average = 0.148956 Info: Testing curOverload 26=1.28 [min,max]=0, 52 Info: Ignoring donor 2 because no computes Info: Refinement at overLoad=1.28 Info: min = 1.26004e-05 processor 26 Info: max = 0.266088 processor 2 Info: total = 9.53317 average = 0.148956 Info: Refine: No solution found for overLoad = 1.28 Info: Testing curOverload 39=1.41 [min,max]=26, 52 Info: Ignoring donor 2 because no computes Info: Refinement at overLoad=1.41 Info: min = 1.26004e-05 processor 26 Info: max = 0.266088 processor 2 Info: total = 9.53317 average = 0.148956 Info: Refine: No solution found for overLoad = 1.41 Info: Testing curOverload 45=1.47 [min,max]=39, 52 Info: Ignoring donor 2 because no computes Info: Refinement at overLoad=1.47 Info: min = 1.26004e-05 processor 26 Info: max = 0.266088 processor 2 Info: total = 9.53317 average = 0.148956 Info: Refine: No solution found for overLoad = 1.47 Info: Testing curOverload 48=1.5 [min,max]=45, 52 Info: Ignoring donor 2 because no computes Info: Refinement at overLoad=1.5 Info: min = 1.26004e-05 processor 26 Info: max = 0.266088 processor 2 Info: total = 9.53317 average = 0.148956 Info: Testing curOverload 46=1.48 [min,max]=45, 48 Info: Ignoring donor 2 because no computes Info: Refinement at overLoad=1.48 Info: min = 1.26004e-05 processor 26 Info: max = 0.266088 processor 2 Info: total = 9.53317 average = 0.148956 Info: Refine: No solution found for overLoad = 1.48 Info: Testing curOverload 47=1.49 [min,max]=46, 48 Info: Ignoring donor 2 because no computes Info: Refinement at overLoad=1.49 Info: min = 1.26004e-05 processor 26 Info: max = 0.266088 processor 2 Info: total = 9.53317 average = 0.148956 Info: Refine: No solution found for overLoad = 1.49 Info: Warning: Processor 2 has NO moveable computes. Info: Warning: Processor 5 has NO moveable computes. Info: Warning: Processor 11 has NO moveable computes. Info: Warning: Processor 12 has NO moveable computes. Info: Warning: Processor 13 has NO moveable computes. Info: Warning: Processor 14 has NO moveable computes. Info: Warning: Processor 15 has NO moveable computes. Info: Warning: Processor 20 has NO moveable computes. Info: Warning: Processor 21 has NO moveable computes. Info: Warning: Processor 25 has NO moveable computes. Info: Warning: Processor 26 has NO moveable computes. Info: Warning: Processor 29 has NO moveable computes. Info: Warning: Processor 33 has NO moveable computes. Info: Warning: Processor 37 has NO moveable computes. Info: Warning: Processor 38 has NO moveable computes. Info: Warning: Processor 39 has NO moveable computes. Info: Warning: Processor 41 has NO moveable computes. Info: Warning: Processor 49 has NO moveable computes. TIMING: 4200 CPU: 30.4147, 0.00625933/step Wall: 30.4147, 0.00625933/step, 0.00139096 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4200 176.0399 353.5004 292.7188 15.6159 -2039.5662 9.5832 0.0000 0.0000 275.6432 -916.4647 105.8047 ENERGY: 4210 172.4897 354.5435 288.0989 15.1026 -2028.5594 7.1665 0.0000 0.0000 274.4331 -916.7251 105.3402 ENERGY: 4220 171.9193 361.3285 286.8089 14.4097 -2032.0777 6.2233 0.0000 0.0000 274.7851 -916.6029 105.4753 ENERGY: 4230 185.5846 352.9019 298.8024 16.1928 -2024.7219 -5.9439 0.0000 0.0000 260.9195 -916.2647 100.1531 ENERGY: 4240 186.0217 338.4237 297.1650 14.6169 -2015.2525 -6.7308 0.0000 0.0000 269.4300 -916.3260 103.4198 ENERGY: 4250 180.8338 343.5011 297.5203 18.0540 -2019.0432 -7.7571 0.0000 0.0000 270.3186 -916.5724 103.7609 ENERGY: 4260 176.7783 341.6865 303.4055 18.1269 -2025.3072 2.1375 0.0000 0.0000 266.6018 -916.5706 102.3342 ENERGY: 4270 176.4304 343.7521 302.5059 15.7102 -2029.0842 2.6342 0.0000 0.0000 271.7687 -916.2826 104.3175 ENERGY: 4280 182.0398 338.5948 301.4941 13.9382 -2025.7070 10.9083 0.0000 0.0000 262.6749 -916.0570 100.8269 ENERGY: 4290 174.3265 349.6001 302.1789 17.4765 -2036.4085 6.3136 0.0000 0.0000 270.0151 -916.4979 103.6444 TIMING: 4300 CPU: 30.9467, 0.00532066/step Wall: 30.9467, 0.00532066/step, 0.00103457 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4300 172.4279 351.9589 296.5404 16.6368 -2029.3605 7.5516 0.0000 0.0000 267.2357 -917.0093 102.5775 ENERGY: 4310 177.6374 347.9707 298.1456 14.9089 -2033.3507 7.1509 0.0000 0.0000 270.7331 -916.8040 103.9200 ENERGY: 4320 182.9481 343.0030 307.0717 15.2639 -2035.9732 6.5735 0.0000 0.0000 264.8946 -916.2183 101.6789 ENERGY: 4330 177.8225 347.1861 313.9068 17.6203 -2034.7856 1.4301 0.0000 0.0000 260.6140 -916.2058 100.0358 ENERGY: 4340 177.1772 339.7840 307.3580 19.1196 -2030.2636 2.8923 0.0000 0.0000 267.3385 -916.5940 102.6170 ENERGY: 4350 174.3392 331.6068 307.6980 12.1989 -2023.3693 7.7555 0.0000 0.0000 273.1341 -916.6367 104.8416 ENERGY: 4360 170.6316 342.1172 305.6863 14.9196 -2029.3049 7.6932 0.0000 0.0000 271.9963 -916.2606 104.4049 ENERGY: 4370 177.1316 350.5866 301.4161 16.5254 -2027.3711 -1.4679 0.0000 0.0000 267.0410 -916.1382 102.5028 ENERGY: 4380 170.3157 352.4557 298.2078 16.9561 -2033.0114 8.7144 0.0000 0.0000 269.9344 -916.4273 103.6134 ENERGY: 4390 165.0108 343.7224 296.1165 15.0014 -2029.2268 20.2441 0.0000 0.0000 272.6261 -916.5055 104.6466 TIMING: 4400 CPU: 31.4774, 0.00530675/step Wall: 31.4774, 0.00530675/step, 0.000884458 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4400 172.4537 349.7087 300.9510 16.3599 -2031.1990 10.0802 0.0000 0.0000 265.4449 -916.2006 101.8901 ENERGY: 4410 185.5546 355.1591 299.5762 16.7424 -2056.6591 17.7381 0.0000 0.0000 265.7134 -916.1753 101.9932 ENERGY: 4420 185.0666 357.5986 297.3880 17.9328 -2057.6265 15.2212 0.0000 0.0000 268.0043 -916.4148 102.8726 ENERGY: 4430 182.5434 351.3694 296.5180 15.2619 -2048.5590 18.4567 0.0000 0.0000 267.8586 -916.5511 102.8166 ENERGY: 4440 191.4403 359.4447 297.4802 15.0773 -2055.2447 7.8233 0.0000 0.0000 267.5765 -916.4024 102.7083 ENERGY: 4450 183.6491 370.5551 298.1502 14.9247 -2055.2875 11.5820 0.0000 0.0000 260.0866 -916.3397 99.8334 ENERGY: 4460 170.0542 370.1458 298.7085 16.4880 -2051.0869 15.3194 0.0000 0.0000 263.9080 -916.4629 101.3002 ENERGY: 4470 192.1315 341.3356 298.6462 20.3902 -2043.2993 9.2534 0.0000 0.0000 265.1414 -916.4010 101.7736 ENERGY: 4480 181.1532 358.1653 299.1136 16.4402 -2052.3517 11.1875 0.0000 0.0000 269.9721 -916.3198 103.6279 ENERGY: 4490 173.6535 345.5609 297.4468 14.2741 -2045.4019 25.5578 0.0000 0.0000 272.5141 -916.3947 104.6036 TIMING: 4500 CPU: 32.0215, 0.00544045/step Wall: 32.0215, 0.00544045/step, 0.000755618 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4500 176.1403 345.0981 296.9187 20.1139 -2039.2269 13.5203 0.0000 0.0000 270.9369 -916.4987 103.9982 ENERGY: 4510 185.6421 333.1062 296.9390 17.4525 -2037.1001 13.6823 0.0000 0.0000 273.7375 -916.5405 105.0732 ENERGY: 4520 173.5849 343.6758 304.7659 15.6054 -2039.6961 19.1287 0.0000 0.0000 266.4801 -916.4551 102.2875 ENERGY: 4530 178.6989 348.6797 309.2606 14.9338 -2034.9197 1.9762 0.0000 0.0000 264.9417 -916.4288 101.6970 ENERGY: 4540 178.8225 348.7440 306.0070 17.6254 -2033.1914 -6.8994 0.0000 0.0000 272.4317 -916.4602 104.5720 ENERGY: 4550 179.6075 351.6190 303.3973 16.8703 -2029.7250 -2.4052 0.0000 0.0000 264.2328 -916.4033 101.4249 ENERGY: 4560 174.4026 352.2998 302.5803 17.6656 -2022.8593 -3.0918 0.0000 0.0000 262.2960 -916.7068 100.6814 ENERGY: 4570 159.4595 359.6475 302.7414 13.1033 -2029.1432 -5.9649 0.0000 0.0000 283.1518 -917.0045 108.6868 ENERGY: 4580 179.3061 345.4615 302.0052 16.9834 -2027.0043 -0.9709 0.0000 0.0000 267.7470 -916.4719 102.7738 ENERGY: 4590 167.1138 330.0108 301.6751 17.4617 -2032.0488 20.4511 0.0000 0.0000 279.1077 -916.2287 107.1345 TIMING: 4600 CPU: 32.5765, 0.00555039/step Wall: 32.5765, 0.00555039/step, 0.00061671 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4600 175.5360 323.9211 302.4510 18.3085 -2037.6350 26.2227 0.0000 0.0000 274.7218 -916.4740 105.4510 ENERGY: 4610 169.9342 337.2156 301.5692 17.4043 -2045.3144 28.6227 0.0000 0.0000 273.8121 -916.7563 105.1018 ENERGY: 4620 170.3326 330.5314 296.3559 14.9832 -2032.6088 33.7101 0.0000 0.0000 270.1669 -916.5288 103.7027 ENERGY: 4630 172.0565 353.0716 295.0291 14.3172 -2040.2026 27.6497 0.0000 0.0000 261.9000 -916.1786 100.5294 ENERGY: 4640 189.3716 346.7273 291.2472 17.8172 -2047.1328 12.7398 0.0000 0.0000 272.7075 -916.5221 104.6779 ENERGY: 4650 166.8915 367.0774 293.5367 16.7770 -2046.0530 9.3491 0.0000 0.0000 275.5642 -916.8571 105.7744 ENERGY: 4660 181.6577 348.2455 292.2782 11.9482 -2028.2023 13.4059 0.0000 0.0000 264.2421 -916.4248 101.4284 ENERGY: 4670 187.1381 375.1305 294.4330 13.5213 -2045.7174 -1.4126 0.0000 0.0000 261.0771 -915.8301 100.2135 ENERGY: 4680 196.3171 361.4966 294.6167 17.2555 -2043.3510 -0.8205 0.0000 0.0000 258.5774 -915.9082 99.2540 ENERGY: 4690 182.7125 366.8203 290.5570 14.4290 -2041.1317 7.3816 0.0000 0.0000 262.7937 -916.4376 100.8725 TIMING: 4700 CPU: 33.1169, 0.00540444/step Wall: 33.1169, 0.00540444/step, 0.00045037 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4700 178.4684 359.7237 294.2675 11.7773 -2032.2020 11.8473 0.0000 0.0000 259.6533 -916.4646 99.6671 ENERGY: 4710 181.5392 358.7710 297.9789 15.0525 -2045.8339 13.8008 0.0000 0.0000 262.5520 -916.1394 100.7797 ENERGY: 4720 181.7985 343.2896 296.2311 17.5973 -2043.0768 19.8365 0.0000 0.0000 268.1330 -916.1908 102.9219 ENERGY: 4730 172.3932 355.5069 294.8131 14.3904 -2042.7770 18.6340 0.0000 0.0000 270.5805 -916.4589 103.8614 ENERGY: 4740 181.2449 348.2685 294.1304 13.7594 -2047.7088 17.8225 0.0000 0.0000 275.9850 -916.4981 105.9359 ENERGY: 4750 177.2839 353.6307 297.4245 13.6402 -2040.5783 12.8431 0.0000 0.0000 269.4766 -916.2793 103.4377 ENERGY: 4760 175.6845 361.4346 300.1567 14.7628 -2048.5961 11.2403 0.0000 0.0000 269.0520 -916.2651 103.2747 ENERGY: 4770 183.0098 357.8723 297.0998 15.7147 -2052.9022 18.3361 0.0000 0.0000 264.4871 -916.3823 101.5225 ENERGY: 4780 179.8471 375.4645 295.6662 15.2171 -2058.2450 7.2853 0.0000 0.0000 268.2055 -916.5593 102.9498 ENERGY: 4790 180.1140 367.5309 300.1101 17.4267 -2054.2042 1.3194 0.0000 0.0000 271.0183 -916.6847 104.0294 TIMING: 4800 CPU: 33.654, 0.00537092/step Wall: 33.654, 0.00537093/step, 0.000298385 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4800 181.4777 367.6326 297.8181 13.6610 -2051.6599 2.1095 0.0000 0.0000 272.2864 -916.6746 104.5162 ENERGY: 4810 184.0450 361.6714 296.6210 13.2454 -2047.2066 6.0907 0.0000 0.0000 268.9774 -916.5557 103.2461 ENERGY: 4820 182.1082 352.4584 300.8849 17.6435 -2050.8723 7.6867 0.0000 0.0000 273.5474 -916.5433 105.0002 ENERGY: 4830 175.9021 351.6989 302.7945 15.5233 -2043.8301 8.5169 0.0000 0.0000 272.8096 -916.5847 104.7170 ENERGY: 4840 174.6569 355.2833 293.9594 13.2315 -2048.7843 21.6237 0.0000 0.0000 273.5367 -916.4927 104.9961 ENERGY: 4850 191.5218 346.3333 293.3498 15.2063 -2054.9374 23.7929 0.0000 0.0000 268.3515 -916.3818 103.0058 ENERGY: 4860 170.6498 374.6207 294.5713 18.3974 -2054.6328 11.5611 0.0000 0.0000 268.2316 -916.6010 102.9598 ENERGY: 4870 178.2566 364.4987 291.6805 15.2774 -2053.2481 8.8338 0.0000 0.0000 277.7373 -916.9638 106.6085 ENERGY: 4880 189.0699 357.9216 292.9119 14.8017 -2044.5377 -2.4492 0.0000 0.0000 275.5492 -916.7326 105.7686 ENERGY: 4890 185.6821 351.6490 298.2417 14.8473 -2039.3496 5.7725 0.0000 0.0000 266.8795 -916.2776 102.4408 TIMING: 4900 CPU: 34.1867, 0.00532669/step Wall: 34.1867, 0.00532669/step, 0.000147964 hours remaining, 63279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4900 181.1543 363.1864 291.0318 16.0670 -2047.5468 4.9259 0.0000 0.0000 274.7124 -916.4690 105.4474 ENERGY: 4910 170.9055 360.5302 290.1630 18.2218 -2040.8118 5.2865 0.0000 0.0000 278.7531 -916.9518 106.9984 ENERGY: 4920 169.1445 341.9867 291.9210 20.1644 -2046.0723 20.9572 0.0000 0.0000 284.9245 -916.9741 109.3673 ENERGY: 4930 186.2379 350.9757 297.8375 18.1245 -2065.6433 36.1145 0.0000 0.0000 260.0676 -916.2855 99.8261 ENERGY: 4940 180.2144 342.3133 296.3493 16.7113 -2052.5655 33.4259 0.0000 0.0000 267.2759 -916.2754 102.5929 ENERGY: 4950 177.6416 347.6211 295.5471 13.3304 -2047.7124 26.7289 0.0000 0.0000 270.1530 -916.6903 103.6973 ENERGY: 4960 177.5622 334.0848 298.0273 19.2444 -2047.6962 25.4790 0.0000 0.0000 276.5834 -916.7152 106.1656 ENERGY: 4970 176.2632 344.3758 294.2386 20.2779 -2038.6454 20.6977 0.0000 0.0000 266.6376 -916.1545 102.3479 ENERGY: 4980 175.6934 352.6681 297.8145 17.9570 -2030.3176 15.0199 0.0000 0.0000 255.3372 -915.8275 98.0103 ENERGY: 4990 182.6453 355.0424 305.2622 14.9774 -2037.9569 -0.1422 0.0000 0.0000 263.9655 -916.2063 101.3223 REASSIGNING VELOCITIES AT STEP 5000 TO 150 KELVIN. TIMING: 5000 CPU: 34.718, 0.0053131/step Wall: 34.718, 0.00531309/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 176.8879 348.4781 307.8448 16.1078 -2032.8466 -5.6407 0.0000 0.0000 400.1056 -789.0631 153.5792 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: 34.773937 CPUTime: 34.773964 Memory: 63279 kB