Started VMI on node cn172(5) om /etc/vmi/Devices/Shmem/libVMIShmem.so. 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 cn167(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 16 cn167 jphillip Info: Running on 16 processors. Info: 50327 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 992894183 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 50551 kB of memory in use. Info: Entering startup phase 1 with 50551 kB of memory in use. Info: Entering startup phase 2 with 51359 kB of memory in use. Info: Entering startup phase 3 with 51359 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 51359 kB of memory in use. Info: Entering startup phase 5 with 51359 kB of memory in use. Info: Entering startup phase 6 with 51359 kB of memory in use. Info: Entering startup phase 7 with 51359 kB of memory in use. Warning: NONZERO IMPRECISION IN COULOMB TABLE: 3.30872e-24 0 Info: Entering startup phase 8 with 51359 kB of memory in use. Info: Finished startup with 51663 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 65.3713 -1229.5759 25.0926 ENERGY: 10 99.5317 248.9478 268.9033 11.4078 -1884.9321 -14.2908 0.0000 0.0000 41.3295 -1229.1028 15.8642 ENERGY: 20 107.8449 245.4000 267.6969 8.4648 -1884.7734 -9.6400 0.0000 0.0000 36.3516 -1228.6552 13.9535 ENERGY: 30 103.9476 251.9021 268.3308 8.9630 -1885.4695 -12.7962 0.0000 0.0000 36.3606 -1228.7614 13.9569 ENERGY: 40 102.1844 245.6553 268.1723 9.7199 -1882.7303 -14.3941 0.0000 0.0000 42.2983 -1229.0941 16.2361 ENERGY: 50 107.2460 249.3590 266.7365 8.9444 -1885.0848 -18.6451 0.0000 0.0000 42.4211 -1229.0229 16.2832 ENERGY: 60 109.3921 245.3917 266.3307 8.6211 -1879.8585 -17.6277 0.0000 0.0000 39.0292 -1228.7214 14.9812 ENERGY: 70 108.4841 247.5212 266.4788 8.9795 -1880.8238 -20.3823 0.0000 0.0000 40.9822 -1228.7602 15.7309 ENERGY: 80 104.4098 245.3087 267.0283 9.7789 -1880.0347 -19.4503 0.0000 0.0000 43.9433 -1229.0160 16.8675 ENERGY: 90 101.7644 248.2946 267.2702 8.8876 -1878.0877 -21.1846 0.0000 0.0000 44.0486 -1229.0069 16.9079 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 18=1.2 dCurOverload=1.19898 max=0.600685 avg=0.500997 Info: Refinement at overLoad=1.02 Info: min = 0.472407 processor 5 Info: max = 0.519414 processor 11 Info: total = 8.01595 average = 0.500997 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=1.2 Info: min = 0.472407 processor 5 Info: max = 0.519414 processor 11 Info: total = 8.01595 average = 0.500997 Info: Testing curOverload 9=1.11 [min,max]=0, 18 Info: Refinement at overLoad=1.11 Info: min = 0.472407 processor 5 Info: max = 0.519414 processor 11 Info: total = 8.01595 average = 0.500997 Info: Testing curOverload 4=1.06 [min,max]=0, 9 Info: Refinement at overLoad=1.06 Info: min = 0.472407 processor 5 Info: max = 0.519414 processor 11 Info: total = 8.01595 average = 0.500997 Info: Testing curOverload 2=1.04 [min,max]=0, 4 Info: Refinement at overLoad=1.04 Info: min = 0.472407 processor 5 Info: max = 0.519414 processor 11 Info: total = 8.01595 average = 0.500997 Info: Testing curOverload 1=1.03 [min,max]=0, 2 Info: Refinement at overLoad=1.03 Info: min = 0.472407 processor 5 Info: max = 0.519414 processor 11 Info: total = 8.01595 average = 0.500997 Info: Refine: No solution found for overLoad = 1.03 Alg7 finish time: 0.001759. Info: Initial time: 16 CPUs 0.0191033 s/step 0.221103 days/ns 51663 kB memory TIMING: 100 CPU: 7.97722, 0.0192063/step Wall: 7.97722, 0.0192063/step, 0.0261419 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 100 107.5541 240.5027 267.4238 9.0634 -1872.7804 -20.1664 0.0000 0.0000 39.6577 -1228.7452 15.2225 ENERGY: 110 108.1170 244.4519 264.8051 9.5238 -1874.5895 -22.5048 0.0000 0.0000 41.5245 -1228.6720 15.9390 ENERGY: 120 106.5791 242.6632 263.9078 9.3153 -1876.7956 -17.4771 0.0000 0.0000 43.0124 -1228.7949 16.5102 ENERGY: 130 102.4440 249.5804 262.9938 8.1299 -1878.6077 -17.5956 0.0000 0.0000 44.1887 -1228.8664 16.9617 ENERGY: 140 106.2383 239.6888 265.0144 8.2851 -1874.7342 -17.7017 0.0000 0.0000 44.4131 -1228.7961 17.0478 ENERGY: 150 106.7382 241.9179 265.9289 8.7457 -1882.0917 -15.8726 0.0000 0.0000 45.8831 -1228.7506 17.6121 ENERGY: 160 103.3564 241.4548 264.1969 9.4299 -1882.2472 -11.1089 0.0000 0.0000 46.1460 -1228.7720 17.7130 ENERGY: 170 100.3720 248.3413 263.5974 8.9348 -1887.4204 -10.2612 0.0000 0.0000 47.6743 -1228.7618 18.2996 ENERGY: 180 103.2237 244.2933 265.0039 9.6157 -1891.5052 -5.5848 0.0000 0.0000 46.2807 -1228.6727 17.7647 ENERGY: 190 100.7269 248.8547 264.6976 10.2187 -1893.4229 -7.0521 0.0000 0.0000 47.3088 -1228.6682 18.1593 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 7=1.09 dCurOverload=1.08598 max=0.612606 avg=0.564106 Info: Refinement at overLoad=1.02 Info: min = 0.540545 processor 8 Info: max = 0.57538 processor 1 Info: total = 9.0257 average = 0.564106 TIMING: 200 CPU: 8.72893, 0.00751707/step Wall: 8.72892, 0.00751707/step, 0.0100228 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 200 101.2511 242.1563 262.7898 9.7088 -1888.3936 -5.8935 0.0000 0.0000 49.6103 -1228.7708 19.0427 ENERGY: 210 102.1107 242.2212 262.4059 9.2303 -1885.2440 -9.6034 0.0000 0.0000 50.0465 -1228.8327 19.2102 ENERGY: 220 103.5381 242.2061 262.3180 8.8226 -1883.5072 -11.8579 0.0000 0.0000 49.7218 -1228.7585 19.0855 ENERGY: 230 106.0648 243.7012 261.5147 8.2052 -1882.3628 -14.7422 0.0000 0.0000 48.9606 -1228.6585 18.7934 ENERGY: 240 105.8972 246.7513 260.4350 8.8708 -1883.4862 -19.0577 0.0000 0.0000 51.8552 -1228.7345 19.9044 ENERGY: 250 103.6769 248.6814 261.8942 9.1109 -1886.0922 -20.6910 0.0000 0.0000 54.5294 -1228.8905 20.9309 ENERGY: 260 102.3677 253.8385 263.6018 9.1249 -1891.8868 -19.7215 0.0000 0.0000 53.7955 -1228.8798 20.6492 ENERGY: 270 106.7486 250.1113 262.5949 7.9116 -1888.7774 -19.0745 0.0000 0.0000 51.7523 -1228.7331 19.8649 ENERGY: 280 106.7898 252.0853 260.6550 7.9641 -1891.9720 -16.6556 0.0000 0.0000 52.3927 -1228.7406 20.1108 ENERGY: 290 105.4365 248.5580 261.3013 9.1848 -1891.4597 -16.1495 0.0000 0.0000 54.2012 -1228.9273 20.8050 Info: Benchmark time: 16 CPUs 0.00748418 s/step 0.0866225 days/ns 51663 kB memory TIMING: 300 CPU: 9.47746, 0.00748534/step Wall: 9.47746, 0.00748534/step, 0.00977253 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 300 99.4938 252.8533 259.6498 9.3105 -1889.4359 -16.6536 0.0000 0.0000 55.7882 -1228.9940 21.4141 ENERGY: 310 100.9991 246.2626 259.8839 8.2490 -1886.6425 -11.9277 0.0000 0.0000 54.3673 -1228.8083 20.8687 ENERGY: 320 100.8691 249.1261 262.0634 8.5910 -1888.5088 -13.4309 0.0000 0.0000 52.6135 -1228.6765 20.1955 ENERGY: 330 100.2781 238.8385 262.4033 9.6527 -1884.6670 -9.8126 0.0000 0.0000 54.4758 -1228.8312 20.9103 ENERGY: 340 99.2499 240.2187 260.8595 10.2417 -1886.7830 -11.0530 0.0000 0.0000 58.2481 -1229.0180 22.3583 ENERGY: 350 101.5619 241.8633 261.4296 9.4254 -1890.6503 -9.1182 0.0000 0.0000 56.5473 -1228.9410 21.7055 ENERGY: 360 101.1809 243.6408 262.7561 9.0166 -1893.8287 -7.0510 0.0000 0.0000 55.4804 -1228.8050 21.2960 ENERGY: 370 99.3814 247.0829 263.2880 10.3706 -1895.3673 -8.4342 0.0000 0.0000 54.8536 -1228.8251 21.0554 ENERGY: 380 99.8307 247.4950 265.4870 10.0742 -1899.2402 -8.7270 0.0000 0.0000 56.1686 -1228.9117 21.5601 ENERGY: 390 102.0642 250.2049 267.0430 9.4483 -1902.4795 -11.1364 0.0000 0.0000 55.9742 -1228.8813 21.4855 TIMING: 400 CPU: 10.229, 0.00751567/step Wall: 10.229, 0.00751567/step, 0.00960336 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 400 108.0332 243.5213 266.8625 8.9854 -1897.0816 -14.9546 0.0000 0.0000 55.8269 -1228.8069 21.4290 ENERGY: 410 102.6656 247.8160 265.8304 9.5103 -1895.1197 -15.2188 0.0000 0.0000 55.7007 -1228.8156 21.3805 ENERGY: 420 99.3723 251.0748 265.2677 8.9865 -1893.3582 -14.5746 0.0000 0.0000 54.3823 -1228.8492 20.8745 ENERGY: 430 102.1981 251.2788 265.1511 8.6133 -1894.4251 -16.7577 0.0000 0.0000 55.1018 -1228.8398 21.1506 ENERGY: 440 105.1843 245.3172 265.9835 10.4805 -1894.5429 -15.6537 0.0000 0.0000 54.4222 -1228.8089 20.8898 ENERGY: 450 103.3752 245.2990 267.0488 10.1169 -1895.4105 -14.2802 0.0000 0.0000 55.0429 -1228.8077 21.1280 ENERGY: 460 104.9030 247.3441 267.7051 8.6340 -1899.6407 -12.7591 0.0000 0.0000 55.0250 -1228.7887 21.1212 ENERGY: 470 102.4549 250.3251 268.9054 9.2235 -1903.0072 -11.5458 0.0000 0.0000 54.8924 -1228.7517 21.0703 ENERGY: 480 109.2079 244.7462 269.6514 10.8312 -1900.1646 -17.7293 0.0000 0.0000 54.6960 -1228.7612 20.9949 ENERGY: 490 104.3314 244.9713 270.0493 10.9977 -1901.5270 -13.2787 0.0000 0.0000 55.6099 -1228.8462 21.3457 Info: Benchmark time: 16 CPUs 0.00756434 s/step 0.0875502 days/ns 51663 kB memory TIMING: 500 CPU: 10.9856, 0.00756548/step Wall: 10.9856, 0.00756549/step, 0.00945686 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 500 99.7267 255.3686 267.6913 9.2362 -1901.9375 -15.9553 0.0000 0.0000 56.9742 -1228.8958 21.8693 ENERGY: 510 102.8381 252.6715 268.0707 10.1497 -1902.3283 -16.0266 0.0000 0.0000 55.8019 -1228.8231 21.4194 ENERGY: 520 104.4595 249.9950 268.0623 10.8291 -1902.2760 -15.6294 0.0000 0.0000 55.8249 -1228.7346 21.4282 ENERGY: 530 102.3107 255.7028 267.5355 10.0686 -1906.3775 -13.6700 0.0000 0.0000 55.7076 -1228.7223 21.3832 ENERGY: 540 103.9509 252.0489 268.1200 10.1621 -1908.9280 -11.9198 0.0000 0.0000 57.7811 -1228.7848 22.1791 ENERGY: 550 102.0916 253.6279 270.7997 9.9748 -1906.5683 -17.0718 0.0000 0.0000 58.3209 -1228.8252 22.3863 ENERGY: 560 101.3715 247.5914 271.0541 8.9096 -1901.0498 -14.2211 0.0000 0.0000 57.5253 -1228.8190 22.0809 ENERGY: 570 103.2960 248.6940 271.9316 9.3923 -1905.4453 -14.8743 0.0000 0.0000 58.2026 -1228.8030 22.3409 ENERGY: 580 103.2493 246.9770 272.6181 10.2989 -1906.4136 -14.6160 0.0000 0.0000 59.0505 -1228.8358 22.6663 ENERGY: 590 105.2172 245.6181 272.4269 9.9203 -1905.9521 -17.2489 0.0000 0.0000 61.1073 -1228.9114 23.4558 TIMING: 600 CPU: 11.7454, 0.007598/step Wall: 11.7454, 0.00759799/step, 0.00928643 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 600 103.0425 248.5431 273.1534 9.2433 -1909.8699 -11.8565 0.0000 0.0000 58.8474 -1228.8967 22.5884 ENERGY: 610 106.3384 249.7996 273.7297 9.5536 -1914.2102 -11.5154 0.0000 0.0000 57.4828 -1228.8215 22.0646 ENERGY: 620 105.1689 249.0268 275.4842 11.0174 -1913.5072 -12.8215 0.0000 0.0000 56.8321 -1228.7993 21.8148 ENERGY: 630 104.9006 248.9842 274.8182 10.3954 -1911.3342 -12.7566 0.0000 0.0000 56.1131 -1228.8794 21.5388 ENERGY: 640 105.9009 248.0966 274.3710 9.2896 -1911.5730 -13.3476 0.0000 0.0000 58.2952 -1228.9674 22.3764 ENERGY: 650 104.8285 247.1555 275.4049 9.5456 -1912.5894 -10.7550 0.0000 0.0000 57.4906 -1228.9194 22.0676 ENERGY: 660 106.8016 248.6890 275.5083 9.8210 -1919.9280 -7.6985 0.0000 0.0000 57.9731 -1228.8336 22.2528 ENERGY: 670 105.7168 247.7892 273.2930 10.2917 -1919.5102 -5.4666 0.0000 0.0000 59.0541 -1228.8320 22.6677 ENERGY: 680 103.5263 248.3931 271.8847 10.2947 -1918.0280 -3.4805 0.0000 0.0000 58.5296 -1228.8802 22.4664 ENERGY: 690 99.8741 249.9638 271.3166 10.1119 -1916.7436 -4.6117 0.0000 0.0000 61.1625 -1228.9263 23.4770 TIMING: 700 CPU: 12.5099, 0.00764513/step Wall: 12.5099, 0.00764513/step, 0.00913168 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 700 99.2290 245.0084 271.3845 10.8240 -1910.4587 -5.3561 0.0000 0.0000 60.4779 -1228.8910 23.2143 ENERGY: 710 100.7735 248.5975 270.4227 9.7492 -1910.6019 -6.9308 0.0000 0.0000 59.1484 -1228.8414 22.7039 ENERGY: 720 107.2294 246.2501 271.8295 9.4108 -1911.4937 -10.1612 0.0000 0.0000 58.1085 -1228.8265 22.3048 ENERGY: 730 101.7752 245.7966 273.2054 9.2882 -1908.5054 -10.1516 0.0000 0.0000 59.7472 -1228.8444 22.9337 ENERGY: 740 100.5239 246.8334 271.8032 8.5657 -1905.7145 -10.7934 0.0000 0.0000 59.9421 -1228.8395 23.0086 ENERGY: 750 103.2156 247.8741 271.7815 9.1636 -1908.6674 -11.6733 0.0000 0.0000 59.5020 -1228.8039 22.8396 ENERGY: 760 100.2015 249.5600 272.5851 10.3456 -1912.9762 -9.1691 0.0000 0.0000 60.6548 -1228.7983 23.2821 ENERGY: 770 102.9698 246.4375 275.1925 10.0061 -1912.8225 -9.7824 0.0000 0.0000 59.1868 -1228.8123 22.7186 ENERGY: 780 105.8720 242.1985 276.3478 8.8562 -1914.4049 -8.2680 0.0000 0.0000 60.5654 -1228.8331 23.2478 ENERGY: 790 104.6141 241.0411 276.6577 9.0041 -1912.5933 -8.1760 0.0000 0.0000 60.6558 -1228.7965 23.2825 TIMING: 800 CPU: 13.2755, 0.00765653/step Wall: 13.2755, 0.00765653/step, 0.00893262 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 800 104.7318 241.9976 276.4816 10.2010 -1914.9883 -8.6750 0.0000 0.0000 61.4930 -1228.7583 23.6039 ENERGY: 810 106.8125 245.7761 275.5814 9.9996 -1922.1120 -6.7245 0.0000 0.0000 61.9089 -1228.7580 23.7635 ENERGY: 820 105.7473 251.9712 274.5191 9.4979 -1923.7505 -8.0228 0.0000 0.0000 61.2793 -1228.7586 23.5218 ENERGY: 830 108.2639 251.2371 273.7566 10.6886 -1926.6569 -7.0003 0.0000 0.0000 60.9686 -1228.7424 23.4026 ENERGY: 840 108.3351 256.0201 274.1679 9.8397 -1929.5101 -10.1960 0.0000 0.0000 62.5763 -1228.7669 24.0197 ENERGY: 850 108.5237 253.4119 273.4745 9.4759 -1926.9046 -9.1722 0.0000 0.0000 62.3677 -1228.8231 23.9396 ENERGY: 860 107.8727 252.3946 273.5861 10.2312 -1926.5093 -9.0182 0.0000 0.0000 62.6042 -1228.8388 24.0304 ENERGY: 870 108.8187 255.2093 273.9419 10.5218 -1931.3818 -5.8031 0.0000 0.0000 59.9486 -1228.7445 23.0111 ENERGY: 880 109.0479 250.9965 277.1804 9.7947 -1930.6881 -4.6516 0.0000 0.0000 59.6142 -1228.7059 22.8827 ENERGY: 890 107.8466 248.6401 278.7045 9.4776 -1924.9463 -9.5693 0.0000 0.0000 61.0501 -1228.7967 23.4339 TIMING: 900 CPU: 14.0391, 0.00763557/step Wall: 14.0391, 0.00763557/step, 0.00869607 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 900 105.4324 255.4663 276.9221 9.6926 -1928.0201 -8.7347 0.0000 0.0000 60.3749 -1228.8665 23.1747 ENERGY: 910 106.8618 247.7578 275.2097 10.1868 -1925.5743 -3.9799 0.0000 0.0000 60.6987 -1228.8394 23.2990 ENERGY: 920 106.4812 247.7140 277.3538 10.6865 -1926.0985 -5.1563 0.0000 0.0000 60.2330 -1228.7864 23.1202 ENERGY: 930 106.3732 246.7243 278.2971 9.9292 -1928.5081 -2.6203 0.0000 0.0000 60.9774 -1228.8271 23.4060 ENERGY: 940 103.3653 247.7677 277.0573 10.0027 -1930.7145 1.7859 0.0000 0.0000 61.8291 -1228.9065 23.7329 ENERGY: 950 106.3513 246.5173 276.2874 10.6339 -1934.3528 2.5531 0.0000 0.0000 63.1113 -1228.8986 24.2251 ENERGY: 960 107.1506 245.5762 275.4711 10.8753 -1930.5494 0.2845 0.0000 0.0000 62.3822 -1228.8094 23.9452 ENERGY: 970 106.2600 242.3137 275.8546 10.0530 -1929.3314 2.1645 0.0000 0.0000 63.8773 -1228.8083 24.5191 ENERGY: 980 102.1935 244.4333 275.6187 9.2742 -1928.5597 1.9301 0.0000 0.0000 66.2105 -1228.8995 25.4147 ENERGY: 990 101.8951 243.2435 276.8856 9.2435 -1928.5347 0.7145 0.0000 0.0000 67.5982 -1228.9543 25.9473 REASSIGNING VELOCITIES AT STEP 1000 TO 50 KELVIN. TIMING: 1000 CPU: 14.8005, 0.00761427/step Wall: 14.8005, 0.00761427/step, 0.0084603 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1000 102.5504 237.2192 277.9295 10.4539 -1926.7999 3.4164 0.0000 0.0000 130.5942 -1164.6362 50.1281 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 1000 ENERGY: 1010 114.9811 264.0336 282.1961 11.8303 -1930.1462 6.2646 0.0000 0.0000 86.9466 -1163.8940 33.3742 ENERGY: 1020 122.8441 263.2202 277.4246 10.7017 -1928.7339 7.0111 0.0000 0.0000 84.2361 -1163.2961 32.3337 ENERGY: 1030 118.7965 269.3890 275.4576 11.7657 -1924.6721 2.7125 0.0000 0.0000 83.1283 -1163.4224 31.9085 ENERGY: 1040 116.9432 261.0181 274.7057 10.8632 -1928.6114 9.0450 0.0000 0.0000 92.1005 -1163.9358 35.3524 ENERGY: 1050 115.2788 267.9277 276.6267 12.1553 -1933.5250 2.4017 0.0000 0.0000 95.1888 -1163.9460 36.5379 ENERGY: 1060 121.7339 263.4843 277.4277 13.3535 -1930.1320 2.1450 0.0000 0.0000 88.5102 -1163.4775 33.9743 ENERGY: 1070 118.5512 263.9522 276.0964 12.5613 -1927.4391 1.4935 0.0000 0.0000 91.3867 -1163.3978 35.0785 ENERGY: 1080 118.4242 263.3894 276.8173 12.0415 -1932.4460 3.4760 0.0000 0.0000 94.5461 -1163.7515 36.2912 ENERGY: 1090 112.3576 267.5100 278.8412 13.3807 -1930.2577 0.3938 0.0000 0.0000 93.8951 -1163.8793 36.0413 TIMING: 1100 CPU: 15.5956, 0.00795059/step Wall: 15.5956, 0.00795059/step, 0.00861314 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1100 116.9549 264.2412 280.5064 12.3871 -1926.5373 -1.0955 0.0000 0.0000 90.0050 -1163.5382 34.5481 ENERGY: 1110 119.7391 265.7219 278.9939 11.3739 -1923.0122 -2.9217 0.0000 0.0000 86.8627 -1163.2425 33.3420 ENERGY: 1120 124.3589 259.4989 276.9853 12.3323 -1928.8526 1.3589 0.0000 0.0000 90.9023 -1163.4161 34.8925 ENERGY: 1130 116.4146 268.4031 274.2860 12.6367 -1931.0113 -0.8483 0.0000 0.0000 96.4095 -1163.7098 37.0065 ENERGY: 1140 116.6258 270.4327 276.8148 11.1557 -1930.8083 -0.7105 0.0000 0.0000 92.8164 -1163.6734 35.6273 ENERGY: 1150 120.0331 276.0538 277.5380 10.6972 -1934.3375 -7.3845 0.0000 0.0000 93.9403 -1163.4596 36.0587 ENERGY: 1160 131.0056 268.6900 278.9831 11.9793 -1937.9487 -8.3242 0.0000 0.0000 92.2727 -1163.3421 35.4186 ENERGY: 1170 125.5346 262.5438 280.0704 11.3698 -1934.4594 -2.3824 0.0000 0.0000 93.9066 -1163.4165 36.0457 ENERGY: 1180 122.0921 274.1273 280.9377 11.6709 -1937.7543 -7.9677 0.0000 0.0000 93.4210 -1163.4730 35.8593 ENERGY: 1190 121.9983 263.5937 280.2311 13.2632 -1931.7199 -6.7831 0.0000 0.0000 95.9786 -1163.4380 36.8410 TIMING: 1200 CPU: 16.3516, 0.00756063/step Wall: 16.3516, 0.00756063/step, 0.00798066 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1200 124.9092 257.1737 278.1452 12.2204 -1931.2282 -1.5289 0.0000 0.0000 96.8688 -1163.4398 37.1828 ENERGY: 1210 115.8643 265.9983 276.5562 10.5447 -1930.5968 -2.0959 0.0000 0.0000 100.1786 -1163.5506 38.4532 ENERGY: 1220 119.3469 269.0781 278.2021 11.4826 -1935.3053 -4.3769 0.0000 0.0000 98.0081 -1163.5645 37.6201 ENERGY: 1230 119.6627 273.5008 278.3418 12.6199 -1940.0239 -7.0917 0.0000 0.0000 99.5190 -1163.4714 38.2000 ENERGY: 1240 119.7113 267.5972 277.9847 13.4266 -1942.6732 -0.1804 0.0000 0.0000 100.7179 -1163.4159 38.6602 ENERGY: 1250 118.2814 269.4394 277.1730 11.2695 -1944.6498 1.3100 0.0000 0.0000 103.6885 -1163.4880 39.8005 ENERGY: 1260 121.7211 272.3758 276.3743 9.1624 -1948.0092 -0.1209 0.0000 0.0000 104.9666 -1163.5299 40.2911 ENERGY: 1270 123.5814 262.4094 279.6059 11.8150 -1947.9312 4.4885 0.0000 0.0000 102.5606 -1163.4704 39.3675 ENERGY: 1280 119.7014 261.4045 278.8576 12.7486 -1944.8031 3.2078 0.0000 0.0000 105.3924 -1163.4908 40.4545 ENERGY: 1290 117.4205 265.8071 276.5332 10.5661 -1944.2306 4.4520 0.0000 0.0000 105.8357 -1163.6160 40.6247 TIMING: 1300 CPU: 17.1044, 0.00752706/step Wall: 17.1044, 0.00752707/step, 0.00773616 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1300 119.5705 266.5974 278.3229 9.7363 -1946.9674 5.0156 0.0000 0.0000 104.0651 -1163.6596 39.9450 ENERGY: 1310 115.9763 272.1855 279.2631 11.6093 -1946.3837 -0.4154 0.0000 0.0000 104.2044 -1163.5605 39.9985 ENERGY: 1320 122.6419 272.5236 277.6819 11.6582 -1951.8484 -2.0295 0.0000 0.0000 105.9012 -1163.4711 40.6498 ENERGY: 1330 123.9852 271.1718 278.4973 11.3879 -1951.5153 -5.1556 0.0000 0.0000 108.0943 -1163.5344 41.4916 ENERGY: 1340 122.0709 264.0580 281.7308 9.8548 -1945.1141 -9.8165 0.0000 0.0000 113.5330 -1163.6830 43.5793 ENERGY: 1350 119.3323 269.0715 281.6227 10.2438 -1946.2940 -8.8981 0.0000 0.0000 111.2700 -1163.6517 42.7106 ENERGY: 1360 124.6065 274.1203 280.2334 11.9261 -1947.5587 -16.6211 0.0000 0.0000 109.7514 -1163.5420 42.1277 ENERGY: 1370 126.5335 267.9169 281.0174 13.4466 -1951.5998 -9.2098 0.0000 0.0000 108.3850 -1163.5102 41.6032 ENERGY: 1380 123.4208 271.9185 280.9060 12.5734 -1950.4647 -10.6340 0.0000 0.0000 108.7521 -1163.5280 41.7441 ENERGY: 1390 121.1199 271.4284 279.3580 10.3908 -1950.3580 -6.7647 0.0000 0.0000 111.3097 -1163.5158 42.7259 TIMING: 1400 CPU: 17.8565, 0.007521/step Wall: 17.8565, 0.00752099/step, 0.00752099 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1400 118.1680 261.8958 280.7244 10.7303 -1950.3452 1.6275 0.0000 0.0000 113.6909 -1163.5083 43.6399 ENERGY: 1410 115.8836 262.9024 283.2803 13.0559 -1958.4861 6.1267 0.0000 0.0000 113.6802 -1163.5570 43.6357 ENERGY: 1420 121.8637 264.0720 283.9221 11.0981 -1965.0800 9.4776 0.0000 0.0000 111.0474 -1163.5991 42.6252 ENERGY: 1430 119.3560 268.4713 282.6846 9.4586 -1966.9365 12.6842 0.0000 0.0000 110.6729 -1163.6089 42.4814 ENERGY: 1440 118.3473 272.8334 282.5180 10.6091 -1971.6168 15.4773 0.0000 0.0000 108.2457 -1163.5859 41.5497 ENERGY: 1450 117.0448 288.0651 278.3783 12.0006 -1977.3658 9.0706 0.0000 0.0000 109.2370 -1163.5695 41.9302 ENERGY: 1460 122.8906 282.0648 280.7562 11.8858 -1976.1573 8.3140 0.0000 0.0000 106.7516 -1163.4943 40.9762 ENERGY: 1470 117.9518 284.8080 281.7473 10.4308 -1974.8878 2.6417 0.0000 0.0000 113.8584 -1163.4497 43.7042 ENERGY: 1480 118.0698 282.5059 281.0631 12.5761 -1978.5986 6.6886 0.0000 0.0000 114.2404 -1163.4548 43.8508 ENERGY: 1490 114.7388 285.2080 280.0039 11.9267 -1980.6758 9.9215 0.0000 0.0000 115.3546 -1163.5223 44.2785 TIMING: 1500 CPU: 18.6112, 0.00754728/step Wall: 18.6112, 0.00754728/step, 0.00733763 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1500 124.4679 280.2434 280.6446 10.1105 -1977.2558 7.9167 0.0000 0.0000 110.3132 -1163.5596 42.3433 ENERGY: 1510 123.5779 283.2579 281.6487 10.3232 -1980.6434 8.0292 0.0000 0.0000 110.2146 -1163.5920 42.3055 ENERGY: 1520 124.7497 280.7303 278.6798 10.6538 -1974.2504 7.7573 0.0000 0.0000 108.1647 -1163.5148 41.5186 ENERGY: 1530 120.5321 289.7082 277.1055 11.8289 -1970.3381 2.5191 0.0000 0.0000 105.2155 -1163.4289 40.3866 ENERGY: 1540 126.8378 278.1553 278.4009 10.4234 -1967.3881 -0.5118 0.0000 0.0000 110.6146 -1163.4679 42.4590 ENERGY: 1550 123.0143 279.9030 283.1018 10.3973 -1966.3158 -6.0827 0.0000 0.0000 112.4322 -1163.5498 43.1567 ENERGY: 1560 122.7531 273.1073 284.3371 9.8561 -1963.2367 -5.7320 0.0000 0.0000 115.2879 -1163.6271 44.2529 ENERGY: 1570 124.3163 276.1287 284.9027 9.1289 -1960.6049 -8.6443 0.0000 0.0000 111.2245 -1163.5481 42.6931 ENERGY: 1580 124.0623 275.0237 284.1773 10.0536 -1965.7333 -2.7654 0.0000 0.0000 111.6759 -1163.5059 42.8664 ENERGY: 1590 123.3627 275.0401 282.7438 10.2582 -1963.9751 -5.1950 0.0000 0.0000 114.2175 -1163.5479 43.8420 TIMING: 1600 CPU: 19.3631, 0.00751931/step Wall: 19.3631, 0.00751932/step, 0.00710158 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1600 120.3952 267.6626 282.1410 10.8604 -1957.9742 -2.7643 0.0000 0.0000 116.0927 -1163.5866 44.5618 ENERGY: 1610 118.4856 270.5389 284.4563 9.0179 -1965.2326 2.6173 0.0000 0.0000 116.5685 -1163.5480 44.7444 ENERGY: 1620 120.6472 266.9056 281.5267 8.8502 -1967.4140 12.6736 0.0000 0.0000 113.3524 -1163.4582 43.5099 ENERGY: 1630 119.5338 257.8269 277.5722 10.3420 -1958.0754 11.3727 0.0000 0.0000 117.9031 -1163.5246 45.2567 ENERGY: 1640 116.6689 256.0159 273.6230 10.2270 -1953.1765 5.4318 0.0000 0.0000 127.5232 -1163.6866 48.9493 ENERGY: 1650 115.3545 259.3184 269.7030 9.0070 -1952.4718 8.3798 0.0000 0.0000 127.0017 -1163.7073 48.7492 ENERGY: 1660 111.3086 267.0921 271.2525 9.4669 -1953.8386 7.1996 0.0000 0.0000 123.9179 -1163.6010 47.5654 ENERGY: 1670 123.1627 263.9478 272.5927 10.8475 -1959.9232 7.2533 0.0000 0.0000 118.6442 -1163.4750 45.5412 ENERGY: 1680 123.1884 271.6185 273.3342 11.4639 -1962.9713 1.1610 0.0000 0.0000 118.7184 -1163.4870 45.5697 ENERGY: 1690 121.8212 271.5776 272.3815 9.8891 -1964.8192 2.7575 0.0000 0.0000 122.8027 -1163.5895 47.1374 TIMING: 1700 CPU: 20.1171, 0.00753968/step Wall: 20.1171, 0.00753967/step, 0.00691136 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1700 122.8067 273.6207 275.7912 10.2805 -1962.4992 -5.7314 0.0000 0.0000 122.1275 -1163.6039 46.8782 ENERGY: 1710 126.6040 273.9746 282.0753 10.8118 -1975.0430 -3.6370 0.0000 0.0000 121.6534 -1163.5608 46.6962 ENERGY: 1720 121.4558 274.0815 281.2072 11.4942 -1976.4725 4.3318 0.0000 0.0000 120.3565 -1163.5456 46.1984 ENERGY: 1730 118.9647 281.8265 282.3708 10.9963 -1979.2144 -0.7614 0.0000 0.0000 122.2292 -1163.5881 46.9173 ENERGY: 1740 119.7419 274.3191 287.9723 11.3334 -1981.9449 1.6014 0.0000 0.0000 123.3700 -1163.6067 47.3552 ENERGY: 1750 120.7658 271.1573 291.5472 9.7020 -1986.8152 5.4498 0.0000 0.0000 124.6376 -1163.5553 47.8417 ENERGY: 1760 114.1441 278.1295 287.9005 10.1133 -1982.7732 5.8914 0.0000 0.0000 123.1022 -1163.4921 47.2524 ENERGY: 1770 124.9236 276.0692 285.4843 11.7880 -1987.1292 2.2601 0.0000 0.0000 123.0699 -1163.5341 47.2399 ENERGY: 1780 116.9308 270.1941 287.2698 10.2568 -1976.7397 2.9663 0.0000 0.0000 125.4856 -1163.6362 48.1672 ENERGY: 1790 117.3059 269.2523 290.2036 9.4452 -1977.3630 6.3259 0.0000 0.0000 121.2042 -1163.6258 46.5238 TIMING: 1800 CPU: 20.8797, 0.00762589/step Wall: 20.8797, 0.00762589/step, 0.00677857 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1800 120.3342 273.7728 289.0603 9.5961 -1981.1131 3.6976 0.0000 0.0000 121.1153 -1163.5368 46.4897 ENERGY: 1810 124.0189 264.2661 282.5611 10.5872 -1971.8195 3.0767 0.0000 0.0000 123.8164 -1163.4931 47.5265 ENERGY: 1820 120.9639 262.9156 280.4959 10.8584 -1965.9245 5.4006 0.0000 0.0000 121.8076 -1163.4826 46.7555 ENERGY: 1830 124.8797 262.9244 279.9067 9.5880 -1968.1576 6.0146 0.0000 0.0000 121.3710 -1163.4732 46.5879 ENERGY: 1840 124.0565 265.7571 279.9365 9.1280 -1967.0823 0.6542 0.0000 0.0000 124.0170 -1163.5329 47.6035 ENERGY: 1850 122.8024 258.7011 279.2281 9.5920 -1955.5925 -1.3710 0.0000 0.0000 123.0382 -1163.6015 47.2278 ENERGY: 1860 120.6696 261.2980 281.2974 10.7484 -1959.9535 -2.9779 0.0000 0.0000 125.2529 -1163.6651 48.0779 ENERGY: 1870 122.6837 276.2950 285.3011 10.5161 -1975.5750 -3.8488 0.0000 0.0000 120.9969 -1163.6310 46.4442 ENERGY: 1880 118.6939 266.8771 285.2066 9.3636 -1972.2305 3.9332 0.0000 0.0000 124.5500 -1163.6061 47.8081 ENERGY: 1890 119.7254 268.6224 283.7929 9.4130 -1972.8630 4.1506 0.0000 0.0000 123.6051 -1163.5535 47.4454 TIMING: 1900 CPU: 21.6533, 0.00773619/step Wall: 21.6533, 0.00773619/step, 0.00666172 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1900 127.6738 270.9845 280.2709 7.4116 -1978.0519 7.1907 0.0000 0.0000 120.9848 -1163.5355 46.4396 ENERGY: 1910 128.9371 280.0924 282.3699 10.5735 -1984.3710 5.4770 0.0000 0.0000 113.3531 -1163.5681 43.5102 ENERGY: 1920 126.7263 264.9926 282.6055 11.4550 -1980.7091 10.0368 0.0000 0.0000 121.2058 -1163.6871 46.5244 ENERGY: 1930 124.1472 279.0343 285.2260 8.7551 -1984.4807 1.8643 0.0000 0.0000 121.7546 -1163.6992 46.7351 ENERGY: 1940 126.6359 278.1923 286.1943 7.3439 -1983.8747 0.5420 0.0000 0.0000 121.3159 -1163.6505 46.5667 ENERGY: 1950 116.9894 283.7199 287.1037 10.3638 -1979.1993 -3.1976 0.0000 0.0000 120.5981 -1163.6221 46.2912 ENERGY: 1960 118.4982 274.6189 284.1750 11.8567 -1971.1562 2.0315 0.0000 0.0000 116.3766 -1163.5992 44.6708 ENERGY: 1970 122.3051 266.4372 278.4310 9.0638 -1967.6875 6.9695 0.0000 0.0000 120.8554 -1163.6255 46.3899 ENERGY: 1980 122.4438 269.1747 281.2897 7.7845 -1973.0744 3.7860 0.0000 0.0000 124.9491 -1163.6467 47.9613 ENERGY: 1990 118.4374 267.8792 285.4866 10.3091 -1973.5318 7.3448 0.0000 0.0000 120.4624 -1163.6123 46.2391 WRITING COORDINATES TO DCD FILE AT STEP 2000 REASSIGNING VELOCITIES AT STEP 2000 TO 75 KELVIN. TIMING: 2000 CPU: 22.4165, 0.00763199/step Wall: 22.4165, 0.00763199/step, 0.00635999 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2000 120.1056 267.6132 284.2907 12.4016 -1979.9801 5.8357 0.0000 0.0000 188.3942 -1101.3389 72.3145 ENERGY: 2010 132.9818 289.6744 287.7540 13.6670 -1972.0136 -0.4090 0.0000 0.0000 147.7607 -1100.5847 56.7174 ENERGY: 2020 142.3098 304.8669 287.0518 8.7141 -1976.6216 -7.9071 0.0000 0.0000 141.7168 -1099.8693 54.3975 ENERGY: 2030 142.8056 291.6447 286.0413 9.9505 -1972.1155 -2.9646 0.0000 0.0000 144.6578 -1099.9801 55.5264 ENERGY: 2040 135.1977 300.7111 286.6839 12.0627 -1976.2723 -10.2013 0.0000 0.0000 151.3967 -1100.4214 58.1131 ENERGY: 2050 137.7158 303.8714 288.9612 12.7551 -1983.7318 -13.7931 0.0000 0.0000 153.8586 -1100.3630 59.0581 ENERGY: 2060 143.4845 297.4793 287.6727 10.0571 -1983.8086 -3.0520 0.0000 0.0000 148.2380 -1099.9289 56.9006 ENERGY: 2070 142.4786 286.7167 288.2328 8.9952 -1980.4668 6.6625 0.0000 0.0000 147.4884 -1099.8926 56.6129 ENERGY: 2080 139.7940 287.2620 287.8745 11.6210 -1989.1265 7.5679 0.0000 0.0000 154.7899 -1100.2171 59.4156 ENERGY: 2090 139.2910 294.2892 288.5141 13.1589 -1999.1084 9.7152 0.0000 0.0000 153.8676 -1100.2723 59.0616 TIMING: 2100 CPU: 23.1809, 0.00764387/step Wall: 23.1809, 0.00764387/step, 0.00615756 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2100 141.4518 290.6809 290.8425 13.0406 -1996.6555 10.0177 0.0000 0.0000 150.5633 -1100.0587 57.7932 ENERGY: 2110 137.3905 291.1264 294.8528 10.2651 -1991.3406 10.5268 0.0000 0.0000 147.2649 -1099.9141 56.5271 ENERGY: 2120 136.5943 292.2226 295.0786 10.2448 -1990.7688 12.3328 0.0000 0.0000 144.3779 -1099.9178 55.4190 ENERGY: 2130 136.3366 291.1152 293.3349 11.6944 -1988.1683 7.9736 0.0000 0.0000 147.7122 -1100.0014 56.6988 ENERGY: 2140 138.9142 280.6264 292.1653 13.3707 -1985.9875 8.4032 0.0000 0.0000 152.4249 -1100.0827 58.5078 ENERGY: 2150 143.0289 277.8648 291.3652 11.5107 -1984.0070 12.4439 0.0000 0.0000 147.7569 -1100.0368 56.7160 ENERGY: 2160 138.8425 283.6334 289.9281 8.5447 -1977.7132 10.2819 0.0000 0.0000 146.6111 -1099.8716 56.2762 ENERGY: 2170 144.9454 283.4927 288.4644 9.5643 -1974.2998 3.0770 0.0000 0.0000 145.0342 -1099.7219 55.6709 ENERGY: 2180 145.3898 290.1997 289.9386 11.1025 -1968.6340 -11.9266 0.0000 0.0000 144.2028 -1099.7273 55.3518 ENERGY: 2190 146.7265 289.4736 289.7531 12.1747 -1973.8098 -10.4420 0.0000 0.0000 146.2439 -1099.8800 56.1352 TIMING: 2200 CPU: 23.9674, 0.00786501/step Wall: 23.9674, 0.00786502/step, 0.00611724 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2200 142.5991 294.5254 290.0641 9.6923 -1980.4805 -6.1119 0.0000 0.0000 149.7031 -1100.0084 57.4630 ENERGY: 2210 144.1027 297.0321 293.1383 10.5305 -1985.5472 -8.4821 0.0000 0.0000 149.2392 -1099.9866 57.2850 ENERGY: 2220 136.2248 287.5917 294.9517 10.8472 -1979.2432 -1.5842 0.0000 0.0000 151.2806 -1099.9315 58.0685 ENERGY: 2230 144.4476 280.9343 292.0554 11.4485 -1975.9105 1.7160 0.0000 0.0000 145.4358 -1099.8729 55.8251 ENERGY: 2240 135.2308 282.7559 293.7914 11.7537 -1971.7653 2.1607 0.0000 0.0000 146.1309 -1099.9418 56.0919 ENERGY: 2250 133.5515 279.8264 291.6208 11.2885 -1968.0474 1.6303 0.0000 0.0000 150.0742 -1100.0557 57.6055 ENERGY: 2260 136.8746 275.3676 288.7249 13.8112 -1967.5903 -1.6057 0.0000 0.0000 154.3414 -1100.0763 59.2434 ENERGY: 2270 137.9445 285.9300 285.6882 12.3769 -1976.7325 -0.6443 0.0000 0.0000 155.4922 -1099.9451 59.6852 ENERGY: 2280 140.1241 286.9991 285.2311 11.7730 -1976.4638 -0.6585 0.0000 0.0000 153.0695 -1099.9255 58.7552 ENERGY: 2290 143.3322 285.1808 287.6768 12.1740 -1978.7222 -5.1518 0.0000 0.0000 155.3764 -1100.1341 59.6407 TIMING: 2300 CPU: 24.7467, 0.00779321/step Wall: 24.7467, 0.0077932/step, 0.0058449 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2300 143.3206 286.1528 287.9177 12.8847 -1975.0357 -11.1048 0.0000 0.0000 155.6047 -1100.2600 59.7283 ENERGY: 2310 138.3503 282.3579 289.5316 14.2770 -1976.3598 -4.5363 0.0000 0.0000 156.2889 -1100.0904 59.9909 ENERGY: 2320 140.7147 296.5774 289.5223 9.2498 -1979.4623 -9.2348 0.0000 0.0000 152.8199 -1099.8128 58.6594 ENERGY: 2330 139.3478 288.5997 292.7780 10.1952 -1978.2054 -4.3515 0.0000 0.0000 151.8215 -1099.8148 58.2761 ENERGY: 2340 130.1403 281.3525 290.9946 13.7665 -1969.2284 -6.5902 0.0000 0.0000 159.4501 -1100.1145 61.2044 ENERGY: 2350 134.1595 269.7626 289.1556 13.0336 -1967.3257 -0.4252 0.0000 0.0000 161.3831 -1100.2566 61.9463 ENERGY: 2360 139.5691 274.4535 290.1240 13.2305 -1969.1568 -1.3337 0.0000 0.0000 153.0194 -1100.0939 58.7360 ENERGY: 2370 136.6645 275.8649 290.1962 10.6677 -1969.3218 -2.2763 0.0000 0.0000 158.1842 -1100.0206 60.7185 ENERGY: 2380 133.7269 279.3762 290.1414 11.8215 -1976.6164 6.2659 0.0000 0.0000 155.2008 -1100.0837 59.5733 ENERGY: 2390 141.3183 292.4970 288.2357 13.0074 -1983.2710 -6.9485 0.0000 0.0000 155.0118 -1100.1494 59.5007 TIMING: 2400 CPU: 25.5281, 0.00781373/step Wall: 25.5281, 0.00781373/step, 0.00564325 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2400 145.8081 276.9705 291.3828 14.3573 -1982.4883 -3.3571 0.0000 0.0000 157.2405 -1100.0862 60.3562 ENERGY: 2410 140.2341 293.4256 291.4396 11.1059 -1984.4260 -2.3637 0.0000 0.0000 150.6094 -1099.9751 57.8109 ENERGY: 2420 144.5105 287.3150 284.7905 10.3170 -1984.2882 1.7130 0.0000 0.0000 155.6634 -1099.9787 59.7509 ENERGY: 2430 144.1777 287.5124 281.3125 11.6502 -1976.8921 -4.7883 0.0000 0.0000 157.0244 -1100.0032 60.2733 ENERGY: 2440 143.1868 284.9379 282.5899 13.6718 -1980.2014 3.8420 0.0000 0.0000 151.9019 -1100.0711 58.3070 ENERGY: 2450 142.5284 283.1446 283.5538 12.1019 -1985.9720 10.0130 0.0000 0.0000 154.5023 -1100.1280 59.3052 ENERGY: 2460 138.8535 287.1104 282.9449 13.0792 -1985.4343 8.6122 0.0000 0.0000 154.7978 -1100.0362 59.4186 ENERGY: 2470 138.8037 274.3266 284.9738 12.3305 -1976.6436 11.2297 0.0000 0.0000 155.0286 -1099.9508 59.5072 ENERGY: 2480 144.3388 271.5856 289.2619 13.5959 -1986.9793 14.1098 0.0000 0.0000 154.0973 -1099.9899 59.1497 ENERGY: 2490 135.0548 288.2595 289.6975 12.9089 -1990.0571 7.7265 0.0000 0.0000 156.2309 -1100.1789 59.9687 TIMING: 2500 CPU: 26.2967, 0.00768613/step Wall: 26.2967, 0.00768613/step, 0.00533759 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2500 133.3416 289.0589 290.6608 11.9026 -1988.7290 4.3438 0.0000 0.0000 159.1484 -1100.2729 61.0886 ENERGY: 2510 132.9600 286.6842 287.6897 13.1291 -1987.6180 11.5266 0.0000 0.0000 155.4875 -1100.1409 59.6834 ENERGY: 2520 141.4004 289.7284 285.0089 13.1689 -1979.2529 -5.5509 0.0000 0.0000 155.4587 -1100.0386 59.6723 ENERGY: 2530 138.6555 301.7317 280.8436 13.3059 -1977.1783 -10.0038 0.0000 0.0000 152.6150 -1100.0304 58.5807 ENERGY: 2540 137.4970 284.4271 278.9387 12.9231 -1975.4889 2.1803 0.0000 0.0000 159.3844 -1100.1384 61.1792 ENERGY: 2550 139.4872 284.1419 278.9079 11.5621 -1975.4458 2.3412 0.0000 0.0000 158.8462 -1100.1594 60.9726 ENERGY: 2560 138.1027 280.1403 281.5705 12.0379 -1969.3305 0.7569 0.0000 0.0000 156.6101 -1100.1120 60.1143 ENERGY: 2570 132.2876 292.7493 282.7044 12.1601 -1980.7580 2.3742 0.0000 0.0000 158.3939 -1100.0885 60.7989 ENERGY: 2580 130.5755 280.9582 285.2124 16.1008 -1978.6944 7.8768 0.0000 0.0000 157.8736 -1100.0972 60.5992 ENERGY: 2590 134.3189 275.7035 283.4386 12.8378 -1973.8682 7.3691 0.0000 0.0000 159.9805 -1100.2198 61.4080 TIMING: 2600 CPU: 27.0629, 0.00766234/step Wall: 27.0629, 0.00766234/step, 0.00510823 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2600 124.7309 287.2654 283.6187 11.9428 -1981.5153 10.6405 0.0000 0.0000 163.0423 -1100.2746 62.5832 ENERGY: 2610 137.3313 295.2646 283.5144 12.5030 -1994.1806 8.1781 0.0000 0.0000 157.2844 -1100.1048 60.3731 ENERGY: 2620 138.8643 290.7477 279.7660 13.6633 -1991.3436 9.5709 0.0000 0.0000 158.7870 -1099.9443 60.9499 ENERGY: 2630 141.1622 289.6167 278.3581 11.9273 -1988.2316 13.3682 0.0000 0.0000 153.8228 -1099.9763 59.0444 ENERGY: 2640 137.6859 295.4540 277.5514 12.1267 -1980.5036 0.1131 0.0000 0.0000 157.3334 -1100.2390 60.3919 ENERGY: 2650 139.5921 286.9968 277.7934 11.5203 -1977.1745 3.0202 0.0000 0.0000 157.9861 -1100.2658 60.6424 ENERGY: 2660 136.1214 285.1669 278.6906 10.4291 -1961.5962 -2.9144 0.0000 0.0000 154.0659 -1100.0368 59.1377 ENERGY: 2670 145.4268 283.8938 281.7756 13.0055 -1970.0628 -2.1940 0.0000 0.0000 148.2538 -1099.9011 56.9067 ENERGY: 2680 147.5482 288.6939 281.3741 13.2166 -1978.7420 -5.5662 0.0000 0.0000 153.4282 -1100.0471 58.8929 ENERGY: 2690 131.5576 294.8270 280.8963 12.1909 -1966.7239 -10.6631 0.0000 0.0000 157.7552 -1100.1600 60.5538 TIMING: 2700 CPU: 27.8346, 0.00771732/step Wall: 27.8346, 0.00771733/step, 0.00493052 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2700 138.4599 295.8263 281.3507 10.0526 -1973.4715 -6.8920 0.0000 0.0000 154.6480 -1100.0260 59.3611 ENERGY: 2710 143.0594 299.4680 279.9316 11.9322 -1981.0933 -4.8388 0.0000 0.0000 151.6351 -1099.9057 58.2046 ENERGY: 2720 136.5634 298.6497 277.3184 12.2622 -1976.4775 -1.2351 0.0000 0.0000 152.9511 -1099.9677 58.7098 ENERGY: 2730 142.3301 292.9762 278.7743 12.6453 -1983.9864 0.6322 0.0000 0.0000 156.5301 -1100.0982 60.0835 ENERGY: 2740 152.9564 286.9519 281.1168 11.1863 -1991.9899 0.6379 0.0000 0.0000 159.0443 -1100.0962 61.0486 ENERGY: 2750 145.7366 291.2265 285.8130 11.6499 -1990.1928 2.5761 0.0000 0.0000 153.2021 -1099.9885 58.8061 ENERGY: 2760 137.8826 295.6493 286.2099 11.4974 -1985.4523 -0.6472 0.0000 0.0000 154.8358 -1100.0244 59.4332 ENERGY: 2770 143.2869 297.9013 286.8447 11.8460 -1990.4674 -5.0531 0.0000 0.0000 155.5141 -1100.1275 59.6935 ENERGY: 2780 138.0956 291.8527 290.7402 11.8008 -1988.9348 3.2031 0.0000 0.0000 153.1194 -1100.1229 58.7744 ENERGY: 2790 133.7484 300.4627 289.0120 12.4563 -1985.0484 2.9389 0.0000 0.0000 146.4414 -1099.9888 56.2110 TIMING: 2800 CPU: 28.612, 0.00777344/step Wall: 28.612, 0.00777344/step, 0.00475044 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2800 131.5449 299.7594 285.6408 10.8624 -1990.3159 9.4079 0.0000 0.0000 153.0467 -1100.0538 58.7465 ENERGY: 2810 137.2087 292.6271 289.5404 11.7848 -1998.4901 14.7170 0.0000 0.0000 152.4688 -1100.1433 58.5246 ENERGY: 2820 141.5557 276.2139 289.2988 11.6670 -1993.4548 16.9123 0.0000 0.0000 157.6727 -1100.1344 60.5221 ENERGY: 2830 141.2777 295.7037 288.4882 10.5214 -2002.8789 13.1649 0.0000 0.0000 153.7639 -1099.9591 59.0218 ENERGY: 2840 147.7249 297.8934 289.0337 10.5777 -2003.9043 10.4740 0.0000 0.0000 148.3054 -1099.8952 56.9265 ENERGY: 2850 138.7234 306.5602 290.1767 11.9341 -2002.0132 1.3202 0.0000 0.0000 153.2148 -1100.0838 58.8110 ENERGY: 2860 141.4720 287.2541 289.4934 14.3408 -1989.3185 1.9358 0.0000 0.0000 154.5923 -1100.2301 59.3397 ENERGY: 2870 140.9249 294.3966 284.5716 11.9489 -1986.2747 -2.1199 0.0000 0.0000 156.3930 -1100.1596 60.0309 ENERGY: 2880 143.8881 286.5359 284.6278 10.1489 -1973.7246 -4.4947 0.0000 0.0000 153.0342 -1099.9844 58.7416 ENERGY: 2890 133.2613 288.7138 283.7120 10.4579 -1976.1112 3.9173 0.0000 0.0000 155.9371 -1100.1117 59.8559 TIMING: 2900 CPU: 29.3878, 0.00775832/step Wall: 29.3878, 0.00775831/step, 0.00452568 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2900 136.4265 280.9348 285.3594 12.0317 -1982.7564 8.5337 0.0000 0.0000 159.1277 -1100.3425 61.0806 ENERGY: 2910 135.3519 288.0637 285.3716 14.3495 -1982.8411 0.0247 0.0000 0.0000 159.3744 -1100.3053 61.1753 ENERGY: 2920 139.0065 285.5122 285.5304 12.5543 -1983.6850 8.9958 0.0000 0.0000 152.0693 -1100.0164 58.3713 ENERGY: 2930 138.8658 292.2205 285.0206 9.8577 -1991.5441 11.0657 0.0000 0.0000 154.5594 -1099.9544 59.3271 ENERGY: 2940 151.6606 278.1706 287.8866 11.8867 -1991.8678 7.3417 0.0000 0.0000 154.7478 -1100.1737 59.3994 ENERGY: 2950 141.0032 289.3813 290.1054 13.7028 -1997.4923 1.4377 0.0000 0.0000 161.5048 -1100.3571 61.9931 ENERGY: 2960 146.8541 284.7331 290.2571 13.9486 -1996.6053 -3.2175 0.0000 0.0000 163.8347 -1100.1950 62.8874 ENERGY: 2970 141.0780 291.9375 288.8144 11.4918 -1983.4539 -5.6428 0.0000 0.0000 155.8395 -1099.9354 59.8185 ENERGY: 2980 130.8348 287.1846 287.5194 12.3387 -1973.0683 -2.2166 0.0000 0.0000 157.3542 -1100.0533 60.3999 ENERGY: 2990 138.9301 284.0370 288.3076 12.0650 -1974.6137 -9.0419 0.0000 0.0000 160.0876 -1100.2283 61.4491 REASSIGNING VELOCITIES AT STEP 3000 TO 100 KELVIN. TIMING: 3000 CPU: 30.1545, 0.00766725/step Wall: 30.1545, 0.00766725/step, 0.00425958 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3000 143.6768 287.4076 286.6972 13.9806 -1978.3758 -14.4229 0.0000 0.0000 266.9975 -994.0391 102.4861 WRITING COORDINATES TO DCD FILE AT STEP 3000 ENERGY: 3010 158.4221 311.7623 290.8229 14.1995 -1975.1835 -2.5474 0.0000 0.0000 209.5133 -993.0108 80.4210 ENERGY: 3020 163.3637 322.2094 286.5824 10.2894 -1979.7240 4.5824 0.0000 0.0000 200.5213 -992.1756 76.9694 ENERGY: 3030 163.7198 327.4684 289.2018 12.1210 -1996.8385 8.5551 0.0000 0.0000 203.3329 -992.4394 78.0486 ENERGY: 3040 156.2684 336.9763 294.5189 14.5092 -2010.9039 3.5109 0.0000 0.0000 212.0521 -993.0682 81.3955 ENERGY: 3050 153.2925 326.6900 290.9684 15.6148 -1999.6110 7.6959 0.0000 0.0000 212.3361 -993.0133 81.5045 ENERGY: 3060 157.5883 321.9460 288.7702 11.6572 -1989.4098 10.6774 0.0000 0.0000 206.2522 -992.5186 79.1692 ENERGY: 3070 165.2866 315.2337 286.4372 10.9060 -1988.3690 9.0195 0.0000 0.0000 208.9180 -992.5679 80.1925 ENERGY: 3080 166.9462 307.0413 292.1718 13.5651 -1992.6097 6.6833 0.0000 0.0000 213.2148 -992.9871 81.8418 ENERGY: 3090 148.5739 323.8046 290.4958 14.8320 -1988.8469 6.2216 0.0000 0.0000 211.8935 -993.0255 81.3346 TIMING: 3100 CPU: 30.9201, 0.00765528/step Wall: 30.9201, 0.00765528/step, 0.00404029 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3100 161.2942 315.3279 289.9731 13.2890 -1990.1553 7.3209 0.0000 0.0000 210.3053 -992.6450 80.7250 ENERGY: 3110 165.8131 320.0350 291.0627 13.3942 -1983.6344 4.7403 0.0000 0.0000 196.2907 -992.2985 75.3455 ENERGY: 3120 165.7721 316.6636 288.5169 11.7857 -1978.0132 1.0697 0.0000 0.0000 201.7348 -992.4706 77.4352 ENERGY: 3130 157.8861 327.5107 290.1922 13.2731 -1982.8020 3.1490 0.0000 0.0000 198.2033 -992.5876 76.0797 ENERGY: 3140 169.1006 323.1417 291.1021 15.6056 -1995.5013 -3.1748 0.0000 0.0000 207.1324 -992.5937 79.5071 ENERGY: 3150 162.9294 328.1973 293.8457 12.2409 -1990.4306 -3.3155 0.0000 0.0000 203.9780 -992.5549 78.2962 ENERGY: 3160 164.0986 319.1696 289.1832 11.7868 -1990.5140 1.7347 0.0000 0.0000 211.9158 -992.6251 81.3432 ENERGY: 3170 163.4921 324.8489 286.8146 13.6894 -1990.1580 0.4662 0.0000 0.0000 208.3845 -992.4624 79.9877 ENERGY: 3180 164.4318 325.3369 285.1483 13.5469 -1988.5227 6.3363 0.0000 0.0000 201.3723 -992.3502 77.2961 ENERGY: 3190 161.8868 327.1620 282.8029 12.5324 -1990.1761 5.5973 0.0000 0.0000 207.7262 -992.4685 79.7350 TIMING: 3200 CPU: 31.6899, 0.00769813/step Wall: 31.6899, 0.00769813/step, 0.00384906 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3200 164.8605 323.8157 279.8012 13.1515 -1984.3409 0.8636 0.0000 0.0000 209.3272 -992.5211 80.3495 ENERGY: 3210 155.2850 323.7940 282.2521 13.3176 -1977.5710 5.6421 0.0000 0.0000 204.8362 -992.4439 78.6257 ENERGY: 3220 156.7419 318.8894 287.4009 12.3027 -1980.3935 7.5135 0.0000 0.0000 205.0583 -992.4868 78.7109 ENERGY: 3230 169.9151 311.1573 288.2190 12.6074 -1981.2218 -1.7151 0.0000 0.0000 208.3910 -992.6471 79.9902 ENERGY: 3240 160.7317 309.7885 293.2947 14.9386 -1981.7838 -0.3231 0.0000 0.0000 210.7212 -992.6323 80.8846 ENERGY: 3250 160.0546 317.6426 292.5047 13.3929 -1984.7317 0.1328 0.0000 0.0000 208.5203 -992.4838 80.0398 ENERGY: 3260 170.3902 315.5492 292.6995 11.9445 -1992.7504 -1.6870 0.0000 0.0000 211.3145 -992.5394 81.1123 ENERGY: 3270 162.1256 312.5750 290.6247 13.1164 -1984.3075 3.6223 0.0000 0.0000 209.4007 -992.8429 80.3777 ENERGY: 3280 155.4460 320.9833 283.8975 13.6989 -1988.1666 6.3764 0.0000 0.0000 214.8615 -992.9030 82.4739 ENERGY: 3290 165.5833 326.9768 286.1072 13.9031 -1996.9476 8.5366 0.0000 0.0000 203.2642 -992.5763 78.0223 TIMING: 3300 CPU: 32.4585, 0.00768565/step Wall: 32.4585, 0.00768565/step, 0.00362933 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3300 155.6991 321.5817 285.2388 11.2024 -1989.3478 12.4452 0.0000 0.0000 210.5833 -992.5973 80.8317 ENERGY: 3310 158.2999 308.8993 284.4546 12.6595 -1978.4889 7.3224 0.0000 0.0000 214.1603 -992.6930 82.2047 ENERGY: 3320 162.7498 326.6167 284.6990 13.1754 -1991.8758 3.9153 0.0000 0.0000 208.1864 -992.5332 79.9116 ENERGY: 3330 165.3257 317.4252 290.2512 15.1909 -1985.1138 -0.1744 0.0000 0.0000 204.7081 -992.3870 78.5765 ENERGY: 3340 163.1816 311.0218 289.2652 13.6646 -1976.8627 -4.6509 0.0000 0.0000 211.8424 -992.5380 81.3150 ENERGY: 3350 163.5348 311.5761 289.9550 12.2114 -1980.8394 -4.8538 0.0000 0.0000 215.5647 -992.8513 82.7438 ENERGY: 3360 155.1953 328.3761 287.3336 12.6988 -1993.6075 1.2459 0.0000 0.0000 215.8119 -992.9460 82.8386 ENERGY: 3370 158.0668 322.2635 290.8360 16.4112 -1989.1883 2.4223 0.0000 0.0000 206.4664 -992.7221 79.2514 ENERGY: 3380 160.2686 308.7115 291.3076 12.3583 -1980.4312 3.3963 0.0000 0.0000 211.7898 -992.5992 81.2948 ENERGY: 3390 164.2344 319.8030 293.1389 10.8708 -1994.9884 8.9572 0.0000 0.0000 205.4995 -992.4845 78.8803 TIMING: 3400 CPU: 33.2295, 0.00771077/step Wall: 33.2295, 0.00771078/step, 0.00342701 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3400 146.3416 318.0786 294.3128 13.3009 -1985.0051 7.9403 0.0000 0.0000 212.4629 -992.5681 81.5532 ENERGY: 3410 155.0138 312.8831 293.0412 15.5162 -1987.3552 8.1382 0.0000 0.0000 210.2051 -992.5576 80.6865 ENERGY: 3420 155.5149 295.8225 297.3885 15.1603 -1979.3964 11.1562 0.0000 0.0000 211.8289 -992.5251 81.3098 ENERGY: 3430 162.3945 311.4611 299.4980 11.4522 -1989.6774 1.9746 0.0000 0.0000 210.3845 -992.5124 80.7554 ENERGY: 3440 159.6421 310.9825 298.4238 11.3056 -1982.3495 3.6761 0.0000 0.0000 205.8684 -992.4511 79.0219 ENERGY: 3450 157.9810 318.5041 294.5213 12.8376 -1977.1602 -5.3894 0.0000 0.0000 206.2804 -992.4252 79.1800 ENERGY: 3460 168.6886 301.9340 292.9956 14.8685 -1977.5412 -0.3340 0.0000 0.0000 206.9276 -992.4608 79.4285 ENERGY: 3470 164.5251 319.9740 293.6927 11.7856 -1978.1049 -15.9110 0.0000 0.0000 211.5137 -992.5248 81.1888 ENERGY: 3480 169.5786 317.3163 288.8253 12.7286 -1981.3884 -4.3020 0.0000 0.0000 204.8320 -992.4096 78.6241 ENERGY: 3490 169.3102 324.2045 290.4758 15.1096 -1993.6939 -2.6791 0.0000 0.0000 204.8770 -992.3958 78.6413 TIMING: 3500 CPU: 33.9979, 0.00768364/step Wall: 33.9979, 0.00768363/step, 0.00320151 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3500 157.3415 318.3238 292.6944 15.5855 -1984.6621 -4.7322 0.0000 0.0000 212.8126 -992.6366 81.6874 ENERGY: 3510 160.5221 308.4141 289.9825 13.8670 -1990.0924 3.9720 0.0000 0.0000 220.5285 -992.8064 84.6491 ENERGY: 3520 159.7864 298.6286 291.2252 12.4208 -1987.0355 17.7703 0.0000 0.0000 214.5909 -992.6133 82.3700 ENERGY: 3530 156.7979 314.3190 288.9485 14.0850 -1984.8894 13.7240 0.0000 0.0000 204.6967 -992.3184 78.5721 ENERGY: 3540 164.4788 318.7644 285.9116 16.2843 -1997.0712 16.9186 0.0000 0.0000 202.3126 -992.4010 77.6570 ENERGY: 3550 163.0732 318.1600 285.9125 13.2617 -2003.0422 20.1600 0.0000 0.0000 209.6729 -992.8019 80.4822 ENERGY: 3560 158.7881 311.8662 288.9527 12.7836 -2000.5363 22.7524 0.0000 0.0000 212.4482 -992.9452 81.5475 ENERGY: 3570 159.2751 313.8132 288.0043 11.1471 -2001.9492 23.6569 0.0000 0.0000 213.2597 -992.7929 81.8590 ENERGY: 3580 165.2128 329.2794 291.6599 14.0151 -2015.5093 19.5913 0.0000 0.0000 203.1310 -992.6196 77.9712 ENERGY: 3590 161.3200 325.3824 292.5844 13.0507 -2005.8410 14.3745 0.0000 0.0000 206.3969 -992.7322 79.2247 TIMING: 3600 CPU: 34.7707, 0.00772832/step Wall: 34.7707, 0.00772832/step, 0.00300546 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3600 169.9042 327.5588 296.4180 12.4453 -2008.7731 10.2157 0.0000 0.0000 199.5154 -992.7158 76.5833 ENERGY: 3610 166.6184 330.7847 296.6036 13.1234 -2007.6119 -1.4494 0.0000 0.0000 209.2846 -992.6466 80.3332 ENERGY: 3620 166.0420 320.2318 295.0545 13.2982 -1998.7253 1.5665 0.0000 0.0000 209.9210 -992.6112 80.5775 ENERGY: 3630 161.6382 299.3124 295.4595 11.8129 -1976.5488 -0.8799 0.0000 0.0000 216.4151 -992.7906 83.0702 ENERGY: 3640 165.4561 300.1321 300.1661 14.5923 -1982.0537 -2.7749 0.0000 0.0000 211.5516 -992.9304 81.2034 ENERGY: 3650 158.6659 298.4804 300.5073 14.2532 -1981.8016 5.2219 0.0000 0.0000 211.7409 -992.9319 81.2760 ENERGY: 3660 151.5850 301.4631 299.4342 13.1391 -1983.1381 8.7561 0.0000 0.0000 215.9179 -992.8427 82.8793 ENERGY: 3670 160.3155 299.5429 298.2377 12.5542 -1991.0939 12.7209 0.0000 0.0000 215.0026 -992.7201 82.5280 ENERGY: 3680 156.9844 312.7723 292.4104 12.5155 -1988.1628 12.7835 0.0000 0.0000 208.0840 -992.6128 79.8723 ENERGY: 3690 156.9961 315.9553 291.9171 12.9822 -1993.3952 15.0842 0.0000 0.0000 207.7877 -992.6725 79.7586 TIMING: 3700 CPU: 35.5496, 0.00778899/step Wall: 35.5496, 0.00778899/step, 0.00281269 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3700 157.1471 324.0819 289.4731 12.2673 -1993.3916 8.4751 0.0000 0.0000 209.2135 -992.7335 80.3059 ENERGY: 3710 166.7567 326.1684 288.3616 12.0425 -1994.0747 1.9150 0.0000 0.0000 206.2145 -992.6159 79.1547 ENERGY: 3720 160.9519 329.0406 290.9485 11.3905 -1989.2292 3.9950 0.0000 0.0000 200.4385 -992.4642 76.9376 ENERGY: 3730 152.7548 332.1641 290.5514 11.4140 -1989.6654 0.8727 0.0000 0.0000 209.3743 -992.5343 80.3676 ENERGY: 3740 162.5177 311.9945 292.8884 14.5178 -1983.3515 -5.0257 0.0000 0.0000 213.8368 -992.6221 82.0805 ENERGY: 3750 157.5374 301.0985 294.0944 13.4003 -1976.0148 6.5751 0.0000 0.0000 210.7465 -992.5625 80.8943 ENERGY: 3760 155.9942 315.3896 296.7163 12.5816 -1981.7021 7.6794 0.0000 0.0000 200.9549 -992.3861 77.1359 ENERGY: 3770 164.8932 318.9303 297.5210 11.8061 -1992.3431 8.7009 0.0000 0.0000 198.0994 -992.3922 76.0398 ENERGY: 3780 154.5826 325.5936 299.3072 12.5565 -1996.1551 7.8720 0.0000 0.0000 203.6273 -992.6159 78.1616 ENERGY: 3790 152.1713 332.3500 297.7235 9.8621 -1992.8454 4.7822 0.0000 0.0000 203.3111 -992.6452 78.0403 TIMING: 3800 CPU: 36.3321, 0.0078247/step Wall: 36.3321, 0.00782471/step, 0.00260824 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3800 164.7889 320.6882 298.2621 11.6062 -2001.2027 7.4030 0.0000 0.0000 206.0215 -992.4328 79.0807 ENERGY: 3810 171.5569 324.6686 298.7036 15.0651 -2003.7658 3.6843 0.0000 0.0000 197.8556 -992.2317 75.9462 ENERGY: 3820 164.4955 315.5082 292.4673 12.6553 -1988.0258 -0.0297 0.0000 0.0000 210.4508 -992.4784 80.7808 ENERGY: 3830 156.1468 321.7231 290.7992 12.4997 -1988.1192 6.0303 0.0000 0.0000 208.2913 -992.6288 79.9519 ENERGY: 3840 157.7805 318.3103 287.3310 14.4438 -1974.8139 1.1758 0.0000 0.0000 203.2250 -992.5475 78.0072 ENERGY: 3850 156.3009 307.6141 288.6658 12.3549 -1969.7322 3.3760 0.0000 0.0000 208.8747 -992.5458 80.1758 ENERGY: 3860 165.7552 306.6255 292.5364 11.6127 -1974.0615 -1.3655 0.0000 0.0000 206.2679 -992.6292 79.1752 ENERGY: 3870 153.5134 311.4560 292.1841 13.3517 -1986.4791 4.6145 0.0000 0.0000 218.4573 -992.9022 83.8541 ENERGY: 3880 152.2103 309.0205 292.6676 14.8901 -1985.4030 11.3358 0.0000 0.0000 212.4343 -992.8444 81.5422 ENERGY: 3890 152.7747 313.1540 289.8552 10.0578 -1982.0141 16.1326 0.0000 0.0000 207.5186 -992.5212 79.6553 TIMING: 3900 CPU: 37.1262, 0.00794122/step Wall: 37.1262, 0.00794122/step, 0.00242648 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3900 159.4373 308.1546 292.1693 12.3874 -1987.0326 15.1227 0.0000 0.0000 207.4100 -992.3514 79.6136 ENERGY: 3910 154.4695 307.3489 290.9737 13.9352 -1985.9876 8.6443 0.0000 0.0000 217.9728 -992.6433 83.6681 ENERGY: 3920 155.2782 313.1943 289.4440 14.0819 -1985.5490 8.3836 0.0000 0.0000 212.2374 -992.9295 81.4666 ENERGY: 3930 154.6683 309.5960 288.8211 10.2459 -1985.3759 14.8791 0.0000 0.0000 214.2786 -992.8869 82.2501 ENERGY: 3940 164.0636 308.1954 291.8332 9.9424 -1982.6359 7.6710 0.0000 0.0000 208.3175 -992.6128 79.9620 ENERGY: 3950 155.2508 321.0942 286.0031 13.3295 -1977.7506 -3.4092 0.0000 0.0000 212.8101 -992.6720 81.6864 ENERGY: 3960 159.4071 314.4418 283.4073 13.9713 -1976.0125 -1.3763 0.0000 0.0000 213.2376 -992.9235 81.8505 ENERGY: 3970 158.0735 319.1613 287.9945 14.4106 -1984.5021 -1.8599 0.0000 0.0000 213.8045 -992.9176 82.0681 ENERGY: 3980 164.0737 319.4334 288.0008 11.1549 -1984.3973 -3.1873 0.0000 0.0000 212.3222 -992.5995 81.4992 ENERGY: 3990 169.1746 324.8735 287.9861 12.9504 -1991.4513 -2.7969 0.0000 0.0000 206.7645 -992.4992 79.3659 REASSIGNING VELOCITIES AT STEP 4000 TO 125 KELVIN. TIMING: 4000 CPU: 37.9223, 0.00796074/step Wall: 37.9223, 0.00796074/step, 0.00221132 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4000 164.7547 318.5805 286.5242 16.1184 -2004.2091 9.6669 0.0000 0.0000 327.6315 -880.9328 125.7602 WRITING COORDINATES TO DCD FILE AT STEP 4000 ENERGY: 4010 171.5935 340.6750 299.3240 16.5292 -1997.9975 13.9394 0.0000 0.0000 275.5486 -880.3879 105.7684 ENERGY: 4020 172.0067 345.3525 295.1504 11.1702 -1996.0122 24.4167 0.0000 0.0000 268.1608 -879.7550 102.9326 ENERGY: 4030 174.9347 340.7713 293.2082 15.9121 -1993.0670 19.6791 0.0000 0.0000 268.8932 -879.6686 103.2137 ENERGY: 4040 176.4751 332.2279 296.7145 16.7531 -1988.1745 16.8594 0.0000 0.0000 269.1378 -880.0067 103.3076 ENERGY: 4050 169.6868 332.5752 300.7843 14.5942 -1983.5206 18.5072 0.0000 0.0000 267.3227 -880.0501 102.6109 ENERGY: 4060 175.8854 342.5195 298.8773 10.6679 -1979.4256 13.5198 0.0000 0.0000 258.2048 -879.7508 99.1111 ENERGY: 4070 167.9091 343.8771 296.6363 12.8438 -1983.2994 19.0007 0.0000 0.0000 263.4025 -879.6299 101.1062 ENERGY: 4080 168.6292 320.6793 297.5591 16.9358 -1979.2214 23.1644 0.0000 0.0000 272.5199 -879.7337 104.6058 ENERGY: 4090 168.4031 331.6817 297.2902 14.6312 -1977.1143 13.5532 0.0000 0.0000 271.7391 -879.8158 104.3061 TIMING: 4100 CPU: 38.7015, 0.00779173/step Wall: 38.7015, 0.00779172/step, 0.00194793 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4100 172.0010 334.8630 298.8633 15.0509 -1981.2023 16.5720 0.0000 0.0000 264.2248 -879.6272 101.4218 ENERGY: 4110 177.7134 338.0748 294.9412 12.4739 -1985.1522 23.4240 0.0000 0.0000 259.1057 -879.4191 99.4568 ENERGY: 4120 175.7707 334.2840 296.2780 15.3350 -1986.2563 24.2855 0.0000 0.0000 260.7425 -879.5606 100.0851 ENERGY: 4130 170.1407 334.2866 295.5105 15.4008 -1993.3144 25.6479 0.0000 0.0000 272.4237 -879.9042 104.5689 ENERGY: 4140 171.2431 342.8089 297.3247 12.4613 -1988.2996 21.8414 0.0000 0.0000 262.6980 -879.9222 100.8357 ENERGY: 4150 166.7292 323.1042 298.6260 17.6078 -1976.4834 22.8756 0.0000 0.0000 267.6800 -879.8606 102.7481 ENERGY: 4160 172.0733 328.6253 296.3992 17.9941 -1978.3001 13.2803 0.0000 0.0000 270.1470 -879.7810 103.6950 ENERGY: 4170 179.5638 339.4509 300.8306 14.5957 -1984.0285 12.6071 0.0000 0.0000 257.3878 -879.5926 98.7974 ENERGY: 4180 185.3418 342.3263 301.9734 14.4445 -1982.3115 -0.7237 0.0000 0.0000 259.4985 -879.4507 99.6076 ENERGY: 4190 184.6293 323.6399 302.2927 14.3652 -1970.5749 2.6283 0.0000 0.0000 263.5693 -879.4502 101.1702 Info: Load balance cycle 3 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 14=1.16 dCurOverload=1.15185 max=0.657027 avg=0.570411 Info: Refinement at overLoad=1.02 Info: min = 0.488131 processor 5 Info: max = 0.651028 processor 2 Info: total = 9.12657 average = 0.570411 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=1.16 Info: min = 0.488131 processor 5 Info: max = 0.651028 processor 2 Info: total = 9.12657 average = 0.570411 Info: Testing curOverload 7=1.09 [min,max]=0, 14 Info: Refinement at overLoad=1.09 Info: min = 0.488131 processor 5 Info: max = 0.651028 processor 2 Info: total = 9.12657 average = 0.570411 Info: Refine: No solution found for overLoad = 1.09 Info: Testing curOverload 10=1.12 [min,max]=7, 14 Info: Refinement at overLoad=1.12 Info: min = 0.488131 processor 5 Info: max = 0.651028 processor 2 Info: total = 9.12657 average = 0.570411 Info: Refine: No solution found for overLoad = 1.12 Info: Testing curOverload 12=1.14 [min,max]=10, 14 Info: Refinement at overLoad=1.14 Info: min = 0.488131 processor 5 Info: max = 0.651028 processor 2 Info: total = 9.12657 average = 0.570411 Info: Refine: No solution found for overLoad = 1.14 Info: Testing curOverload 13=1.15 [min,max]=12, 14 Info: Refinement at overLoad=1.15 Info: min = 0.488131 processor 5 Info: max = 0.651028 processor 2 Info: total = 9.12657 average = 0.570411 TIMING: 4200 CPU: 39.4898, 0.00788346/step Wall: 39.4898, 0.00788347/step, 0.00175188 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4200 183.4429 335.8104 302.5347 15.7439 -1978.2312 0.6743 0.0000 0.0000 260.3556 -879.6695 99.9366 ENERGY: 4210 176.7629 344.9600 303.4260 13.9596 -1979.5904 0.5153 0.0000 0.0000 260.0529 -879.9138 99.8204 ENERGY: 4220 170.8306 348.8496 309.4070 15.2841 -1980.4241 3.2408 0.0000 0.0000 252.9758 -879.8362 97.1039 ENERGY: 4230 183.7833 322.1577 306.2308 13.2466 -1978.9529 13.8814 0.0000 0.0000 260.0696 -879.5835 99.8268 ENERGY: 4240 181.4990 327.9426 301.9570 15.4494 -1975.9710 16.9799 0.0000 0.0000 252.6986 -879.4446 96.9975 ENERGY: 4250 184.6684 323.0078 305.8390 17.3282 -1985.9681 16.4721 0.0000 0.0000 258.9845 -879.6681 99.4103 ENERGY: 4260 175.9056 338.2741 304.3567 19.0703 -1988.6165 5.8453 0.0000 0.0000 265.4651 -879.6995 101.8979 ENERGY: 4270 187.1607 340.7280 297.8629 13.5515 -1983.9230 7.8391 0.0000 0.0000 257.4319 -879.3489 98.8144 ENERGY: 4280 182.6662 335.4277 294.8723 14.0061 -1973.9140 11.7035 0.0000 0.0000 255.8671 -879.3711 98.2137 ENERGY: 4290 176.0344 344.7316 291.4498 13.7500 -1976.9214 1.5290 0.0000 0.0000 269.5184 -879.9082 103.4537 TIMING: 4300 CPU: 40.2629, 0.00773043/step Wall: 40.2629, 0.00773042/step, 0.00150314 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4300 172.3445 351.0704 291.3930 16.1179 -1983.8917 12.4990 0.0000 0.0000 260.5881 -879.8788 100.0259 ENERGY: 4310 178.6451 341.3571 293.3337 10.8253 -1983.9920 18.2795 0.0000 0.0000 261.9900 -879.5614 100.5640 ENERGY: 4320 184.6584 333.7011 295.0873 13.2300 -1982.0632 19.6045 0.0000 0.0000 256.2986 -879.4833 98.3794 ENERGY: 4330 173.9175 340.6706 295.6898 18.8580 -1993.3095 16.9675 0.0000 0.0000 267.3711 -879.8350 102.6295 ENERGY: 4340 173.2537 338.6997 301.4976 16.7024 -1985.7217 16.0993 0.0000 0.0000 259.6738 -879.7952 99.6749 ENERGY: 4350 179.6991 344.9160 302.7812 15.0353 -1987.6103 10.8439 0.0000 0.0000 254.9027 -879.4321 97.8435 ENERGY: 4360 186.7528 335.0759 301.6665 17.2001 -1986.7619 11.3938 0.0000 0.0000 255.1693 -879.5036 97.9459 ENERGY: 4370 171.7302 338.2218 302.9917 16.7943 -1980.8258 7.1012 0.0000 0.0000 264.1471 -879.8395 101.3920 ENERGY: 4380 188.1278 319.8655 300.0981 18.0205 -1984.2498 14.5121 0.0000 0.0000 263.8654 -879.7604 101.2838 ENERGY: 4390 179.4331 348.1458 302.7475 15.1126 -1992.5602 4.3309 0.0000 0.0000 263.3248 -879.4656 101.0763 TIMING: 4400 CPU: 41.043, 0.00780095/step Wall: 41.0429, 0.00780095/step, 0.00130016 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4400 168.3777 344.8620 302.2258 14.4177 -2000.5302 21.7432 0.0000 0.0000 269.2296 -879.6742 103.3429 ENERGY: 4410 164.3733 352.3938 305.1454 15.7519 -2006.9821 19.8863 0.0000 0.0000 269.4235 -880.0080 103.4173 ENERGY: 4420 178.4102 341.5179 305.7641 17.4386 -2004.3985 19.7995 0.0000 0.0000 261.5376 -879.9306 100.3903 ENERGY: 4430 174.2099 339.0399 301.9609 14.0819 -1998.0094 23.5346 0.0000 0.0000 265.3527 -879.8295 101.8547 ENERGY: 4440 173.1870 339.0329 303.1189 15.0404 -1999.1644 21.1875 0.0000 0.0000 267.6096 -879.9880 102.7211 ENERGY: 4450 176.0645 342.5712 294.4049 12.9047 -1987.5355 10.2745 0.0000 0.0000 271.3477 -879.9680 104.1559 ENERGY: 4460 183.5293 337.5635 292.4194 13.1480 -1980.2997 11.9338 0.0000 0.0000 262.1147 -879.5910 100.6118 ENERGY: 4470 167.8974 344.6697 294.7577 15.6943 -1977.6742 12.4739 0.0000 0.0000 262.7004 -879.4808 100.8366 ENERGY: 4480 172.4173 341.8947 299.2960 16.5450 -1986.2330 6.9877 0.0000 0.0000 269.3494 -879.7428 103.3889 ENERGY: 4490 185.2617 336.9949 302.4583 15.1874 -1992.2848 10.2968 0.0000 0.0000 262.2466 -879.8391 100.6624 TIMING: 4500 CPU: 41.8289, 0.00785995/step Wall: 41.8289, 0.00785996/step, 0.00109166 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4500 180.9420 337.7547 302.1882 14.4393 -1986.6390 2.9997 0.0000 0.0000 268.5572 -879.7579 103.0848 ENERGY: 4510 186.9384 338.3763 298.1972 16.7334 -1992.6408 9.1814 0.0000 0.0000 263.4679 -879.7463 101.1313 ENERGY: 4520 181.7176 340.6331 301.3877 13.3976 -1993.2609 10.4218 0.0000 0.0000 265.7781 -879.9250 102.0180 ENERGY: 4530 184.3712 330.9636 305.4851 15.8609 -1993.0700 8.1970 0.0000 0.0000 268.4086 -879.7837 103.0277 ENERGY: 4540 176.8823 330.1704 305.9317 16.4785 -1988.6931 14.7173 0.0000 0.0000 265.0170 -879.4960 101.7259 ENERGY: 4550 174.2658 336.2606 298.4445 15.7425 -1978.6373 14.4505 0.0000 0.0000 259.9881 -879.4851 99.7956 ENERGY: 4560 170.0817 336.8617 298.3672 12.8161 -1973.3497 10.2702 0.0000 0.0000 265.2297 -879.7230 101.8075 ENERGY: 4570 176.5828 337.8010 301.9166 13.2960 -1976.3143 4.5781 0.0000 0.0000 262.5534 -879.5863 100.7802 ENERGY: 4580 176.6229 340.0407 304.8887 15.2792 -1980.3218 6.1404 0.0000 0.0000 257.9480 -879.4018 99.0124 ENERGY: 4590 179.0826 339.0964 299.3728 16.0207 -1978.9126 -0.8427 0.0000 0.0000 266.5675 -879.6152 102.3210 TIMING: 4600 CPU: 42.5976, 0.00768686/step Wall: 42.5976, 0.00768685/step, 0.000854094 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4600 167.7753 337.0886 292.4875 15.0852 -1975.1849 9.4450 0.0000 0.0000 273.4768 -879.8264 104.9732 ENERGY: 4610 179.2548 330.9558 297.2576 13.8348 -1982.8056 22.0101 0.0000 0.0000 259.8431 -879.6495 99.7399 ENERGY: 4620 176.1445 339.9051 296.7056 13.2270 -1977.4857 11.3164 0.0000 0.0000 260.5837 -879.6033 100.0242 ENERGY: 4630 172.1101 345.6503 291.2847 15.2246 -1982.9728 14.6178 0.0000 0.0000 264.3141 -879.7712 101.4561 ENERGY: 4640 165.6775 350.1086 287.9592 16.0023 -1977.5035 6.1067 0.0000 0.0000 271.7649 -879.8842 104.3160 ENERGY: 4650 188.2712 332.9852 293.0322 14.7060 -1974.6497 -3.0855 0.0000 0.0000 269.0922 -879.6484 103.2901 ENERGY: 4660 181.6791 345.0744 297.6335 16.6605 -1983.0367 0.4161 0.0000 0.0000 262.0922 -879.4810 100.6032 ENERGY: 4670 180.9938 336.1994 299.1997 14.7119 -1986.6763 7.0098 0.0000 0.0000 268.9296 -879.6320 103.2277 ENERGY: 4680 179.8324 353.2246 294.2955 16.6730 -1990.0288 3.0584 0.0000 0.0000 263.3298 -879.6151 101.0782 ENERGY: 4690 184.6545 338.9378 294.1002 16.2003 -1987.2168 11.7777 0.0000 0.0000 262.0798 -879.4665 100.5984 TIMING: 4700 CPU: 43.3712, 0.00773537/step Wall: 43.3712, 0.00773537/step, 0.000644614 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4700 181.7809 347.5796 295.7060 13.2889 -1998.5628 16.6298 0.0000 0.0000 264.1255 -879.4521 101.3837 ENERGY: 4710 183.4761 344.5479 291.0543 13.7907 -1996.6141 7.5740 0.0000 0.0000 276.3256 -879.8456 106.0667 ENERGY: 4720 175.5608 335.6230 292.8495 14.0609 -1983.0995 7.8382 0.0000 0.0000 277.0191 -880.1481 106.3329 ENERGY: 4730 182.2498 337.6318 299.1790 16.5349 -1983.5944 -4.3131 0.0000 0.0000 272.3044 -880.0076 104.5231 ENERGY: 4740 191.0247 348.6829 302.4764 14.9082 -1991.8143 -5.5128 0.0000 0.0000 260.5016 -879.7334 99.9926 ENERGY: 4750 173.4386 346.3546 307.7542 16.0335 -1981.4706 4.0496 0.0000 0.0000 254.2225 -879.6176 97.5824 ENERGY: 4760 176.5727 321.0445 308.8360 16.9540 -1981.8957 14.1455 0.0000 0.0000 264.6328 -879.7102 101.5784 ENERGY: 4770 175.7274 339.1208 306.7940 15.1140 -1991.6913 11.1546 0.0000 0.0000 263.8724 -879.9080 101.2865 ENERGY: 4780 172.2410 337.5225 302.7178 14.4510 -1993.6550 26.6247 0.0000 0.0000 260.1618 -879.9364 99.8622 ENERGY: 4790 174.3928 316.2074 300.2465 13.5841 -1978.8643 26.0883 0.0000 0.0000 268.5375 -879.8077 103.0772 TIMING: 4800 CPU: 44.1446, 0.00773461/step Wall: 44.1446, 0.00773461/step, 0.000429701 hours remaining, 51663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4800 179.3395 338.9165 300.5838 15.9868 -1983.4707 4.5734 0.0000 0.0000 264.4052 -879.6654 101.4910 ENERGY: 4810 178.1693 335.5460 301.8678 12.3319 -1983.9920 1.3682 0.0000 0.0000 274.8884 -879.8204 105.5150 ENERGY: 4820 175.6044 347.6695 301.5312 14.3739 -1983.6591 2.8222 0.0000 0.0000 261.7680 -879.8898 100.4788 ENERGY: 4830 178.9463 336.1477 297.2362 15.6848 -1982.1920 2.4638 0.0000 0.0000 271.8718 -879.8414 104.3571 ENERGY: 4840 185.3753 339.3073 297.8831 13.3483 -1984.3244 3.3515 0.0000 0.0000 265.5347 -879.5243 101.9246 ENERGY: 4850 175.4878 360.4886 303.1575 13.8125 -1988.5395 -1.5449 0.0000 0.0000 257.6560 -879.4820 98.9004 ENERGY: 4860 176.5591 340.3565 305.3065 15.9237 -1986.2992 1.2424 0.0000 0.0000 267.0551 -879.8558 102.5082 ENERGY: 4870 173.8939 335.7701 305.9517 15.9396 -1976.1074 0.6516 0.0000 0.0000 263.9322 -879.9683 101.3095 ENERGY: 4880 172.5812 335.2687 298.4797 12.8705 -1976.8112 6.7572 0.0000 0.0000 271.0259 -879.8278 104.0324 ENERGY: 4890 183.4524 341.8984 297.9817 13.2680 -1977.1115 -4.0134 0.0000 0.0000 264.8944 -879.6300 101.6788 TIMING: 4900 CPU: 44.907, 0.00762346/step Wall: 44.907, 0.00762346/step, 0.000211763 hours remaining, 51679 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4900 173.2613 326.0263 300.5383 15.6484 -1970.8922 6.3100 0.0000 0.0000 269.4478 -879.6601 103.4266 ENERGY: 4910 182.6436 323.6251 299.9563 13.2738 -1984.0017 21.3220 0.0000 0.0000 263.4899 -879.6909 101.1397 ENERGY: 4920 178.7320 337.0272 300.3985 12.0204 -2003.5051 25.6653 0.0000 0.0000 269.8717 -879.7901 103.5893 ENERGY: 4930 176.3491 337.7346 305.7786 15.1862 -2003.6560 30.5381 0.0000 0.0000 258.3388 -879.7305 99.1625 ENERGY: 4940 168.2930 344.6295 304.8708 18.0955 -1994.8476 26.4030 0.0000 0.0000 252.8643 -879.6914 97.0611 ENERGY: 4950 179.7200 319.7992 301.9705 16.6701 -1982.7154 21.3818 0.0000 0.0000 263.4430 -879.7308 101.1217 ENERGY: 4960 178.1723 339.7318 301.3962 13.9041 -1984.5111 11.9364 0.0000 0.0000 259.7038 -879.6666 99.6864 ENERGY: 4970 174.4451 329.5260 308.0350 14.5733 -1970.8705 5.9051 0.0000 0.0000 258.5988 -879.7872 99.2623 ENERGY: 4980 170.5828 337.9203 307.4010 15.0983 -1981.6180 3.0567 0.0000 0.0000 267.6250 -879.9338 102.7269 ENERGY: 4990 175.9831 323.7259 306.7455 16.3141 -1971.2250 5.1184 0.0000 0.0000 263.5055 -879.8326 101.1457 REASSIGNING VELOCITIES AT STEP 5000 TO 150 KELVIN. TIMING: 5000 CPU: 45.6715, 0.00764574/step Wall: 45.6715, 0.00764574/step, 0 hours remaining, 51687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 5000 168.1501 323.8709 304.2486 16.1419 -1974.7077 5.5226 0.0000 0.0000 399.9396 -756.8342 153.5154 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: 45.726307 CPUTime: 45.726334 Memory: 51687 kB