Started VMI on node cn226(2) Info: Removing unused proxy 6 on Pe(3). o. 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 cn225(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 4 cn225 jphillip Info: Running on 4 processors. Info: 47447 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 992897785 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 47655 kB of memory in use. Info: Entering startup phase 1 with 47655 kB of memory in use. Info: Entering startup phase 2 with 48207 kB of memory in use. Info: Entering startup phase 3 with 48207 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 48207 kB of memory in use. Info: Entering startup phase 5 with 48207 kB of memory in use. Info: Entering startup phase 6 with 48207 kB of memory in use. Info: Entering startup phase 7 with 48207 kB of memory in use. Warning: NONZERO IMPRECISION IN COULOMB TABLE: 3.30872e-24 0 Info: Entering startup phase 8 with 48431 kB of memory in use. Info: Finished startup with 48887 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 65.1452 -1229.8020 25.0058 ENERGY: 10 98.1238 246.2156 268.0922 9.5578 -1882.7717 -10.0520 0.0000 0.0000 41.4711 -1229.3632 15.9185 ENERGY: 20 104.2953 252.8124 265.4404 8.6347 -1883.2565 -13.6508 0.0000 0.0000 36.7594 -1228.9651 14.1100 ENERGY: 30 102.2182 253.7677 264.0492 8.9605 -1881.7125 -12.8505 0.0000 0.0000 36.5156 -1229.0519 14.0164 ENERGY: 40 99.9309 245.7399 264.7128 8.8396 -1879.0904 -12.1998 0.0000 0.0000 42.7163 -1229.3505 16.3965 ENERGY: 50 100.0649 249.5636 265.9132 9.0228 -1883.3206 -12.2631 0.0000 0.0000 41.7155 -1229.3038 16.0123 ENERGY: 60 106.1306 248.2140 265.6041 8.9722 -1884.7565 -12.9754 0.0000 0.0000 39.7424 -1229.0685 15.2550 ENERGY: 70 101.7603 252.6117 263.8380 8.9044 -1882.4407 -13.6685 0.0000 0.0000 39.9079 -1229.0870 15.3185 ENERGY: 80 103.1982 248.9465 263.8781 9.3728 -1883.7471 -14.8886 0.0000 0.0000 43.9407 -1229.2995 16.8665 ENERGY: 90 102.4226 251.2661 264.7023 9.5629 -1885.1468 -14.8325 0.0000 0.0000 42.7523 -1229.2731 16.4103 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 18=1.2 dCurOverload=1.19963 max=2.38428 avg=1.98751 Info: Refinement at overLoad=1.02 Info: min = 1.90986 processor 1 Info: max = 2.0553 processor 3 Info: total = 7.95003 average = 1.98751 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=1.2 Info: min = 1.90986 processor 1 Info: max = 2.0553 processor 3 Info: total = 7.95003 average = 1.98751 Info: Testing curOverload 9=1.11 [min,max]=0, 18 Info: Refinement at overLoad=1.11 Info: min = 1.90986 processor 1 Info: max = 2.0553 processor 3 Info: total = 7.95003 average = 1.98751 Info: Testing curOverload 4=1.06 [min,max]=0, 9 Info: Refinement at overLoad=1.06 Info: min = 1.90986 processor 1 Info: max = 2.0553 processor 3 Info: total = 7.95003 average = 1.98751 Info: Testing curOverload 2=1.04 [min,max]=0, 4 Info: Refinement at overLoad=1.04 Info: min = 1.90986 processor 1 Info: max = 2.0553 processor 3 Info: total = 7.95003 average = 1.98751 Info: Testing curOverload 1=1.03 [min,max]=0, 2 Info: Refinement at overLoad=1.03 Info: min = 1.90986 processor 1 Info: max = 2.0553 processor 3 Info: total = 7.95003 average = 1.98751 Info: Refine: No solution found for overLoad = 1.03 Alg7 finish time: 0.001340. Info: Initial time: 4 CPUs 0.0265079 s/step 0.306805 days/ns 48887 kB memory TIMING: 100 CPU: 8.69723, 0.0265748/step Wall: 8.69723, 0.0265748/step, 0.0361713 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 100 109.3770 245.4430 265.0329 8.9989 -1883.7033 -14.6413 0.0000 0.0000 40.4395 -1229.0534 15.5226 ENERGY: 110 105.3183 249.0705 262.2835 8.8413 -1880.4602 -15.2922 0.0000 0.0000 41.2607 -1228.9782 15.8378 ENERGY: 120 105.9663 248.2262 260.9429 9.1840 -1881.4857 -14.0106 0.0000 0.0000 42.0918 -1229.0850 16.1568 ENERGY: 130 102.5455 247.7316 261.1903 7.9910 -1881.7322 -10.5223 0.0000 0.0000 43.6111 -1229.1850 16.7400 ENERGY: 140 105.8361 241.7266 264.1494 7.8611 -1883.1983 -10.3209 0.0000 0.0000 44.7745 -1229.1715 17.1865 ENERGY: 150 101.9364 242.7091 263.3181 8.5262 -1882.3718 -8.4889 0.0000 0.0000 45.2553 -1229.1156 17.3711 ENERGY: 160 105.7267 248.6434 260.6394 8.4001 -1888.8162 -8.9616 0.0000 0.0000 45.2831 -1229.0851 17.3818 ENERGY: 170 103.8433 244.7205 261.2955 8.8444 -1887.7205 -5.3526 0.0000 0.0000 45.3285 -1229.0409 17.3992 ENERGY: 180 105.0737 250.7241 262.9040 8.2106 -1895.2551 -4.4313 0.0000 0.0000 43.7913 -1228.9827 16.8092 ENERGY: 190 105.7965 252.1308 260.9442 8.6198 -1898.0382 -4.0929 0.0000 0.0000 45.6382 -1229.0016 17.5181 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 3=1.05 dCurOverload=1.04147 max=2.16858 avg=2.08223 Info: Refinement at overLoad=1.02 Info: min = 2.0507 processor 0 Info: max = 2.12157 processor 1 Info: total = 8.32891 average = 2.08223 TIMING: 200 CPU: 10.9932, 0.0229595/step Wall: 10.9932, 0.0229595/step, 0.0306127 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 200 105.4894 252.9426 259.6415 8.3093 -1893.9596 -8.4944 0.0000 0.0000 46.9898 -1229.0814 18.0369 ENERGY: 210 101.2647 242.2686 260.4528 8.1420 -1885.9129 -4.0975 0.0000 0.0000 48.7268 -1229.1556 18.7036 ENERGY: 220 104.3206 253.1073 261.7228 7.3445 -1890.7598 -12.5060 0.0000 0.0000 47.6563 -1229.1144 18.2927 ENERGY: 230 104.2609 251.5248 260.6410 7.7984 -1887.5981 -13.4083 0.0000 0.0000 47.7418 -1229.0394 18.3255 ENERGY: 240 102.8371 250.0690 259.1579 8.1114 -1883.7116 -14.4667 0.0000 0.0000 48.9499 -1229.0530 18.7892 ENERGY: 250 102.2693 250.0860 259.3488 7.6517 -1885.1490 -14.3173 0.0000 0.0000 50.9770 -1229.1335 19.5673 ENERGY: 260 106.7529 249.8065 259.4692 7.3769 -1888.2142 -15.4735 0.0000 0.0000 51.1414 -1229.1408 19.6305 ENERGY: 270 104.5814 247.3486 258.5745 8.2604 -1883.7762 -14.7219 0.0000 0.0000 50.6541 -1229.0791 19.4434 ENERGY: 280 104.0411 245.5713 259.4644 8.5172 -1886.4772 -11.4697 0.0000 0.0000 51.2429 -1229.1099 19.6694 ENERGY: 290 102.1555 247.6571 260.2545 8.0184 -1889.0844 -11.1594 0.0000 0.0000 52.9125 -1229.2457 20.3103 Info: Benchmark time: 4 CPUs 0.0226814 s/step 0.262517 days/ns 48887 kB memory TIMING: 300 CPU: 13.2615, 0.0226832/step Wall: 13.2615, 0.0226832/step, 0.0296142 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 300 103.8139 250.9399 259.7983 8.4618 -1890.3707 -14.2927 0.0000 0.0000 52.3906 -1229.2588 20.1100 ENERGY: 310 101.7896 248.6783 259.9407 8.7382 -1885.3895 -14.6253 0.0000 0.0000 51.7706 -1229.0974 19.8720 ENERGY: 320 105.4690 247.4977 260.4603 8.7480 -1887.8562 -14.2331 0.0000 0.0000 50.9159 -1228.9985 19.5439 ENERGY: 330 105.1384 247.1825 260.9098 9.2493 -1891.5461 -13.2938 0.0000 0.0000 53.2367 -1229.1233 20.4347 ENERGY: 340 98.8117 245.2348 261.1355 9.6983 -1890.5811 -8.1578 0.0000 0.0000 54.6063 -1229.2524 20.9604 ENERGY: 350 98.3787 251.4864 260.8976 9.1033 -1894.9602 -9.9569 0.0000 0.0000 55.8337 -1229.2174 21.4316 ENERGY: 360 106.4138 246.7889 260.5174 8.3434 -1895.7420 -10.9928 0.0000 0.0000 55.5451 -1229.1261 21.3208 ENERGY: 370 102.8259 246.5661 261.0404 9.5806 -1893.3848 -11.4142 0.0000 0.0000 55.6290 -1229.1569 21.3530 ENERGY: 380 102.7882 247.3349 260.8541 9.6612 -1894.0626 -10.8807 0.0000 0.0000 55.0983 -1229.2065 21.1493 ENERGY: 390 100.6528 256.7665 261.6521 9.4487 -1894.7658 -16.6935 0.0000 0.0000 53.7981 -1229.1412 20.6502 TIMING: 400 CPU: 15.5211, 0.022596/step Wall: 15.5211, 0.022596/step, 0.0288727 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 400 100.3607 252.2095 261.8684 8.7869 -1889.0023 -15.9567 0.0000 0.0000 52.6710 -1229.0625 20.2176 ENERGY: 410 102.0356 252.4720 262.8155 9.3189 -1894.7180 -15.9145 0.0000 0.0000 54.8631 -1229.1274 21.0590 ENERGY: 420 101.6896 253.5424 263.8733 10.0595 -1897.3287 -15.9397 0.0000 0.0000 54.8848 -1229.2189 21.0673 ENERGY: 430 98.5204 256.4832 265.1247 10.4288 -1898.7977 -16.5586 0.0000 0.0000 55.5953 -1229.2039 21.3401 ENERGY: 440 103.1000 250.6669 266.0694 9.3779 -1896.9623 -14.2133 0.0000 0.0000 52.8465 -1229.1150 20.2849 ENERGY: 450 102.4867 248.3606 265.8607 8.5972 -1894.3623 -13.6032 0.0000 0.0000 53.5388 -1229.1215 20.5507 ENERGY: 460 104.0558 247.8085 264.7011 9.4062 -1897.1958 -11.8502 0.0000 0.0000 53.9183 -1229.1562 20.6963 ENERGY: 470 100.1033 251.4536 264.3893 10.3200 -1894.1556 -15.9498 0.0000 0.0000 54.7147 -1229.1244 21.0020 ENERGY: 480 102.0348 250.5084 264.1626 9.9034 -1894.3864 -15.3761 0.0000 0.0000 54.0677 -1229.0855 20.7537 ENERGY: 490 103.4445 245.5295 263.0158 8.6521 -1893.4465 -12.3529 0.0000 0.0000 56.0010 -1229.1564 21.4958 Info: Benchmark time: 4 CPUs 0.0228175 s/step 0.264092 days/ns 48887 kB memory TIMING: 500 CPU: 17.803, 0.0228191/step Wall: 17.803, 0.0228191/step, 0.0285238 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 500 99.4674 248.6769 262.6764 9.1064 -1888.7167 -16.6905 0.0000 0.0000 56.2538 -1229.2263 21.5928 ENERGY: 510 101.2608 251.0930 262.5592 10.3150 -1893.8477 -15.4786 0.0000 0.0000 54.9255 -1229.1727 21.0830 ENERGY: 520 102.6572 252.1754 263.7614 9.7545 -1896.2950 -14.4691 0.0000 0.0000 53.3466 -1229.0690 20.4769 ENERGY: 530 102.5502 251.9505 264.2345 8.7579 -1895.3405 -13.7555 0.0000 0.0000 52.5414 -1229.0615 20.1678 ENERGY: 540 101.1124 253.2862 264.0109 8.8057 -1896.6890 -13.3441 0.0000 0.0000 53.6831 -1229.1349 20.6061 ENERGY: 550 103.4714 252.3450 265.3352 9.9309 -1901.1515 -13.3150 0.0000 0.0000 54.2107 -1229.1733 20.8086 ENERGY: 560 100.1863 251.8225 266.1796 9.8948 -1897.2202 -14.6557 0.0000 0.0000 54.6383 -1229.1545 20.9727 ENERGY: 570 104.8958 247.6876 265.7980 8.8628 -1893.6593 -17.4252 0.0000 0.0000 54.7110 -1229.1294 21.0006 ENERGY: 580 100.8892 250.5313 265.8671 8.4060 -1891.9776 -18.4600 0.0000 0.0000 55.5882 -1229.1558 21.3373 ENERGY: 590 98.3356 249.1232 267.2684 9.5178 -1893.7863 -17.6651 0.0000 0.0000 58.0172 -1229.1892 22.2697 TIMING: 600 CPU: 20.0728, 0.0226977/step Wall: 20.0728, 0.0226977/step, 0.0277416 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 600 97.4343 253.0743 268.1980 9.9257 -1891.4476 -21.2360 0.0000 0.0000 54.9056 -1229.1458 21.0753 ENERGY: 610 102.3614 246.9042 268.3124 9.1959 -1890.5044 -21.3695 0.0000 0.0000 55.9792 -1229.1208 21.4874 ENERGY: 620 100.4589 247.3973 268.1701 9.4815 -1888.1242 -21.6718 0.0000 0.0000 55.1668 -1229.1213 21.1756 ENERGY: 630 99.2375 246.0214 266.9685 10.0713 -1889.2510 -20.0822 0.0000 0.0000 57.8504 -1229.1841 22.2057 ENERGY: 640 101.2649 249.2386 267.9125 9.2913 -1893.5267 -21.2084 0.0000 0.0000 57.8086 -1229.2193 22.1896 ENERGY: 650 101.8257 250.3621 267.8957 9.3115 -1898.6487 -18.3257 0.0000 0.0000 58.3925 -1229.1869 22.4138 ENERGY: 660 105.6102 246.7958 268.1710 10.1849 -1899.3011 -17.1917 0.0000 0.0000 56.6070 -1229.1239 21.7284 ENERGY: 670 102.0763 253.6680 267.2849 9.7424 -1903.3020 -15.6510 0.0000 0.0000 57.0538 -1229.1277 21.8999 ENERGY: 680 104.2335 252.8883 267.3057 8.8191 -1903.2330 -16.0015 0.0000 0.0000 56.8446 -1229.1433 21.8196 ENERGY: 690 101.7675 248.7379 268.5212 8.5219 -1900.1531 -14.4355 0.0000 0.0000 57.8910 -1229.1491 22.2213 TIMING: 700 CPU: 22.3422, 0.0226942/step Wall: 22.3422, 0.0226942/step, 0.027107 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 700 104.3074 243.1942 268.1359 9.4098 -1896.5002 -16.7255 0.0000 0.0000 59.0259 -1229.1524 22.6569 ENERGY: 710 101.6414 248.9306 266.4586 9.7179 -1900.0652 -15.3548 0.0000 0.0000 59.5112 -1229.1604 22.8432 ENERGY: 720 98.6645 249.2648 266.0783 9.0635 -1900.3949 -11.0346 0.0000 0.0000 59.2092 -1229.1493 22.7273 ENERGY: 730 97.7603 254.0190 266.7627 9.7554 -1906.2879 -11.5891 0.0000 0.0000 60.4566 -1229.1229 23.2061 ENERGY: 740 107.5081 247.6135 267.1249 9.8371 -1909.5742 -10.5216 0.0000 0.0000 58.9351 -1229.0771 22.6220 ENERGY: 750 102.6290 249.9114 267.9661 9.2848 -1910.1724 -8.4908 0.0000 0.0000 59.7729 -1229.0990 22.9436 ENERGY: 760 102.3248 246.3393 267.9570 9.6864 -1909.8886 -6.0432 0.0000 0.0000 60.4841 -1229.1402 23.2166 ENERGY: 770 103.4046 253.9554 267.9841 10.1016 -1913.6644 -10.6390 0.0000 0.0000 59.7212 -1229.1364 22.9238 ENERGY: 780 103.4561 244.9181 269.3274 10.2651 -1910.8748 -8.1762 0.0000 0.0000 61.9615 -1229.1227 23.7837 ENERGY: 790 102.8389 244.9292 269.3652 9.4678 -1909.5904 -7.5760 0.0000 0.0000 61.4565 -1229.1088 23.5899 TIMING: 800 CPU: 24.6334, 0.0229115/step Wall: 24.6334, 0.0229115/step, 0.0267301 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 800 104.4234 239.8432 272.4938 10.2503 -1909.4371 -8.6299 0.0000 0.0000 61.9312 -1229.1252 23.7721 ENERGY: 810 100.1254 248.0251 274.4293 10.6318 -1916.7694 -6.9881 0.0000 0.0000 61.4279 -1229.1180 23.5789 ENERGY: 820 102.7122 243.3296 274.8722 8.9215 -1917.8943 -3.2951 0.0000 0.0000 62.2610 -1229.0931 23.8987 ENERGY: 830 103.5710 242.1649 274.7411 8.5346 -1917.1592 -3.9648 0.0000 0.0000 63.0298 -1229.0825 24.1938 ENERGY: 840 103.3864 245.9128 274.5981 9.5441 -1919.4106 -7.1322 0.0000 0.0000 63.9812 -1229.1202 24.5589 ENERGY: 850 104.0155 252.1694 275.2165 10.0067 -1924.7614 -9.7494 0.0000 0.0000 63.9363 -1229.1663 24.5417 ENERGY: 860 106.0746 250.3782 275.7547 9.1707 -1927.2324 -7.4251 0.0000 0.0000 64.1122 -1229.1671 24.6092 ENERGY: 870 105.0378 249.9224 276.7264 9.1111 -1929.5825 -3.9649 0.0000 0.0000 63.6454 -1229.1042 24.4301 ENERGY: 880 107.4605 249.6865 278.6080 8.8852 -1932.3333 -4.0373 0.0000 0.0000 62.6530 -1229.0774 24.0492 ENERGY: 890 102.5630 251.1726 280.8567 8.3691 -1933.8313 -1.5200 0.0000 0.0000 63.2497 -1229.1401 24.2782 TIMING: 900 CPU: 26.9192, 0.0228587/step Wall: 26.9192, 0.0228587/step, 0.0260335 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 900 102.3922 247.4878 279.5784 8.5393 -1932.6512 1.1461 0.0000 0.0000 64.3005 -1229.2069 24.6815 ENERGY: 910 106.3977 244.0443 278.3642 9.3789 -1932.0949 -0.5010 0.0000 0.0000 65.2146 -1229.1963 25.0324 ENERGY: 920 104.9276 243.2932 277.9452 9.4588 -1929.4385 0.6476 0.0000 0.0000 64.0307 -1229.1354 24.5780 ENERGY: 930 100.5612 246.3526 278.5328 8.6989 -1929.8843 2.2067 0.0000 0.0000 64.3968 -1229.1354 24.7185 ENERGY: 940 101.4378 243.8454 278.7715 8.5044 -1931.8333 4.1518 0.0000 0.0000 65.9402 -1229.1822 25.3109 ENERGY: 950 101.7654 244.2608 277.1957 9.1371 -1931.1980 4.2418 0.0000 0.0000 65.4190 -1229.1782 25.1109 ENERGY: 960 101.2962 250.1397 277.8961 9.2462 -1937.9063 4.7355 0.0000 0.0000 65.4461 -1229.1464 25.1213 ENERGY: 970 105.9474 245.2305 278.3489 9.3032 -1935.0478 2.1971 0.0000 0.0000 64.8670 -1229.1536 24.8990 ENERGY: 980 103.2309 247.0635 278.7493 9.6156 -1935.2641 2.0872 0.0000 0.0000 65.3073 -1229.2104 25.0680 ENERGY: 990 102.9124 246.4895 277.4726 9.5109 -1933.8372 3.5136 0.0000 0.0000 64.7179 -1229.2201 24.8418 REASSIGNING VELOCITIES AT STEP 1000 TO 50 KELVIN. TIMING: 1000 CPU: 29.2468, 0.0232761/step Wall: 29.2468, 0.0232761/step, 0.0258623 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1000 103.0082 249.5001 276.6506 9.6754 -1933.1639 0.2706 0.0000 0.0000 132.3903 -1161.6687 50.8176 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 1000 ENERGY: 1010 112.7340 269.0355 282.0220 11.9334 -1934.9867 8.4842 0.0000 0.0000 89.8387 -1160.9391 34.4843 ENERGY: 1020 122.9754 271.8121 281.2402 9.8710 -1941.4748 8.8536 0.0000 0.0000 86.3215 -1160.4010 33.1342 ENERGY: 1030 125.4678 270.3264 284.5777 11.9592 -1949.4840 11.0239 0.0000 0.0000 85.5789 -1160.5500 32.8492 ENERGY: 1040 115.3708 271.6285 284.0176 11.3951 -1950.3792 16.7913 0.0000 0.0000 90.2520 -1160.9238 34.6429 ENERGY: 1050 112.2657 272.9991 282.0194 9.7051 -1942.9930 10.8012 0.0000 0.0000 94.3461 -1160.8565 36.2144 ENERGY: 1060 118.2690 267.0477 283.2311 11.3973 -1941.5124 9.7275 0.0000 0.0000 91.3253 -1160.5146 35.0549 ENERGY: 1070 117.5839 269.0074 282.8550 11.2705 -1933.3641 -0.1358 0.0000 0.0000 92.2588 -1160.5243 35.4132 ENERGY: 1080 118.2447 263.2547 280.3129 11.9119 -1926.6010 -1.1577 0.0000 0.0000 93.2719 -1160.7626 35.8021 ENERGY: 1090 116.8171 266.4006 280.0371 9.8987 -1921.1540 -5.7357 0.0000 0.0000 92.9775 -1160.7587 35.6891 TIMING: 1100 CPU: 31.5829, 0.0233606/step Wall: 31.5829, 0.0233606/step, 0.0253073 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1100 120.4583 266.0259 282.3044 8.9486 -1924.9339 -4.5477 0.0000 0.0000 91.2420 -1160.5023 35.0229 ENERGY: 1110 119.9386 268.3892 283.6538 10.6557 -1928.3396 -4.5546 0.0000 0.0000 89.8860 -1160.3709 34.5024 ENERGY: 1120 122.0392 270.6795 282.1253 11.6330 -1930.4265 -7.6460 0.0000 0.0000 91.1432 -1160.4524 34.9850 ENERGY: 1130 119.4862 269.3358 280.2197 10.4890 -1931.7232 0.0364 0.0000 0.0000 91.6272 -1160.5288 35.1708 ENERGY: 1140 123.5321 270.9746 281.6928 9.9526 -1932.8684 -9.2884 0.0000 0.0000 95.4341 -1160.5705 36.6321 ENERGY: 1150 123.2006 268.5213 284.5220 11.8754 -1935.6545 -7.5761 0.0000 0.0000 94.5642 -1160.5471 36.2981 ENERGY: 1160 123.2334 265.9384 283.3178 11.8898 -1933.2897 -4.3697 0.0000 0.0000 92.7901 -1160.4899 35.6172 ENERGY: 1170 119.3830 268.2077 279.2844 10.4452 -1926.1200 -4.2969 0.0000 0.0000 92.6885 -1160.4081 35.5782 ENERGY: 1180 118.4911 267.2717 279.9347 11.6445 -1925.1036 -3.7673 0.0000 0.0000 91.1845 -1160.3444 35.0009 ENERGY: 1190 120.8171 264.0492 281.2737 10.9159 -1924.0537 -5.6743 0.0000 0.0000 92.2717 -1160.4004 35.4182 TIMING: 1200 CPU: 33.8984, 0.0231555/step Wall: 33.8984, 0.0231555/step, 0.0244419 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1200 121.4727 257.8622 281.4157 10.5392 -1917.7757 -8.0362 0.0000 0.0000 94.0143 -1160.5078 36.0871 ENERGY: 1210 114.5676 259.9329 279.2859 9.7854 -1917.5870 -2.2828 0.0000 0.0000 95.6962 -1160.6018 36.7326 ENERGY: 1220 114.9291 263.1641 275.9732 10.9430 -1916.5674 -2.7040 0.0000 0.0000 93.7203 -1160.5418 35.9742 ENERGY: 1230 122.3748 271.4703 275.8014 10.4501 -1925.4698 -5.1281 0.0000 0.0000 90.1238 -1160.3775 34.5937 ENERGY: 1240 122.3809 260.8505 277.6022 9.9845 -1927.8650 4.9866 0.0000 0.0000 91.6471 -1160.4131 35.1784 ENERGY: 1250 118.2603 269.6742 279.0819 11.6385 -1935.8198 1.0543 0.0000 0.0000 95.4811 -1160.6295 36.6501 ENERGY: 1260 117.1632 269.6629 275.4274 11.1831 -1931.6026 2.3891 0.0000 0.0000 95.1210 -1160.6558 36.5119 ENERGY: 1270 114.7050 269.2061 276.0856 10.1993 -1927.6665 3.3667 0.0000 0.0000 93.6403 -1160.4636 35.9435 ENERGY: 1280 113.9656 273.1710 277.5136 11.3527 -1930.2281 -0.9969 0.0000 0.0000 94.7609 -1160.4612 36.3736 ENERGY: 1290 113.3177 275.3529 277.4609 12.8260 -1939.4972 3.3871 0.0000 0.0000 96.4177 -1160.7350 37.0096 TIMING: 1300 CPU: 36.2048, 0.0230632/step Wall: 36.2048, 0.0230632/step, 0.0237038 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1300 113.2054 266.5703 277.7102 11.3450 -1928.2985 -1.7797 0.0000 0.0000 100.3669 -1160.8804 38.5255 ENERGY: 1310 118.5079 268.6304 277.1072 10.6972 -1931.5529 2.2614 0.0000 0.0000 93.7529 -1160.5959 35.9867 ENERGY: 1320 124.5182 271.8456 277.8429 10.7272 -1931.3256 -6.1937 0.0000 0.0000 92.2125 -1160.3728 35.3954 ENERGY: 1330 116.2225 273.2941 278.1277 11.1080 -1927.7532 -6.6447 0.0000 0.0000 95.0803 -1160.5653 36.4962 ENERGY: 1340 122.0132 266.5234 278.9088 10.3521 -1928.7018 -9.6433 0.0000 0.0000 99.7115 -1160.8360 38.2739 ENERGY: 1350 118.8493 277.6032 276.2760 10.3416 -1927.7992 -13.7685 0.0000 0.0000 97.7398 -1160.7579 37.5171 ENERGY: 1360 123.0775 275.2243 275.7130 11.7996 -1926.5074 -11.4628 0.0000 0.0000 91.5937 -1160.5621 35.1579 ENERGY: 1370 115.6870 274.0526 277.0190 12.0497 -1923.8744 -9.2512 0.0000 0.0000 93.6922 -1160.6250 35.9634 ENERGY: 1380 121.5564 275.5326 278.5064 11.3747 -1929.1043 -12.0367 0.0000 0.0000 93.4696 -1160.7013 35.8780 ENERGY: 1390 117.2495 278.8341 278.0434 10.0287 -1927.2776 -9.7124 0.0000 0.0000 92.2376 -1160.5968 35.4051 TIMING: 1400 CPU: 38.4888, 0.0228404/step Wall: 38.4888, 0.0228404/step, 0.0228404 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1400 114.5388 267.0958 279.1327 11.2557 -1920.5363 -6.6302 0.0000 0.0000 94.6273 -1160.5161 36.3224 ENERGY: 1410 115.7053 273.2153 280.3266 11.1349 -1929.7902 -5.6090 0.0000 0.0000 94.4154 -1160.6018 36.2410 ENERGY: 1420 121.3423 262.9299 278.7551 10.7825 -1924.2352 -4.9926 0.0000 0.0000 94.7284 -1160.6898 36.3612 ENERGY: 1430 115.4388 267.8419 280.2764 10.8476 -1920.4928 -4.1612 0.0000 0.0000 89.6822 -1160.5672 34.4242 ENERGY: 1440 119.8360 263.9934 281.3922 11.5421 -1929.2327 -0.3219 0.0000 0.0000 92.2798 -1160.5110 35.4213 ENERGY: 1450 117.2890 278.9373 278.8878 11.2958 -1930.7725 -8.6245 0.0000 0.0000 92.3986 -1160.5885 35.4669 ENERGY: 1460 112.2619 269.9596 274.4248 10.1164 -1917.8761 -7.9346 0.0000 0.0000 98.4018 -1160.6462 37.7712 ENERGY: 1470 114.2714 275.4392 273.7977 10.4837 -1917.9706 -11.7852 0.0000 0.0000 95.2876 -1160.4763 36.5758 ENERGY: 1480 123.0587 275.9632 274.9360 11.8269 -1920.8521 -18.2000 0.0000 0.0000 92.8975 -1160.3697 35.6584 ENERGY: 1490 118.5884 268.4470 274.7545 10.2791 -1910.9311 -18.7180 0.0000 0.0000 97.0531 -1160.5270 37.2535 TIMING: 1500 CPU: 40.7786, 0.0228983/step Wall: 40.7786, 0.0228983/step, 0.0222623 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1500 118.5961 267.2572 275.3772 10.0498 -1909.4428 -18.0372 0.0000 0.0000 95.5115 -1160.6882 36.6618 ENERGY: 1510 116.9858 266.4205 273.9905 9.8602 -1917.6742 -9.3385 0.0000 0.0000 99.0776 -1160.6779 38.0306 ENERGY: 1520 118.7630 274.9551 275.5041 10.5919 -1921.0422 -14.3633 0.0000 0.0000 95.1275 -1160.4639 36.5144 ENERGY: 1530 116.8718 265.0985 278.8328 11.2889 -1916.5862 -10.1158 0.0000 0.0000 94.2423 -1160.3678 36.1746 ENERGY: 1540 124.9886 266.2867 278.4059 9.9108 -1923.3782 -12.3614 0.0000 0.0000 95.6726 -1160.4750 36.7236 ENERGY: 1550 122.7923 263.5912 278.0737 9.3995 -1926.8605 -5.5285 0.0000 0.0000 97.8836 -1160.6486 37.5723 ENERGY: 1560 111.6356 282.0291 278.6704 9.4016 -1931.1698 -8.1452 0.0000 0.0000 96.9314 -1160.6470 37.2068 ENERGY: 1570 117.7028 275.2481 280.2229 11.1941 -1938.2850 -3.6451 0.0000 0.0000 97.0498 -1160.5124 37.2522 ENERGY: 1580 124.9689 271.5778 279.0197 11.1376 -1933.6324 -9.7335 0.0000 0.0000 96.1461 -1160.5157 36.9054 ENERGY: 1590 116.4943 266.4921 274.2026 10.2176 -1926.5774 -3.7547 0.0000 0.0000 102.2242 -1160.7013 39.2384 TIMING: 1600 CPU: 43.0682, 0.0228955/step Wall: 43.0682, 0.0228955/step, 0.0216235 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1600 110.0115 274.7686 272.8196 9.2724 -1926.6888 -4.0837 0.0000 0.0000 103.1570 -1160.7434 39.5965 ENERGY: 1610 116.0971 267.6022 274.7957 10.4918 -1926.4828 -5.0711 0.0000 0.0000 101.9823 -1160.5847 39.1456 ENERGY: 1620 122.1477 263.8083 274.5217 11.3488 -1926.2545 -8.4708 0.0000 0.0000 102.4099 -1160.4890 39.3097 ENERGY: 1630 121.6032 269.7148 274.5778 10.1626 -1928.1742 -10.8471 0.0000 0.0000 102.3589 -1160.6040 39.2901 ENERGY: 1640 115.4224 276.5688 276.7965 9.5045 -1937.4970 -5.4081 0.0000 0.0000 103.8932 -1160.7197 39.8790 ENERGY: 1650 114.6736 273.0047 279.3338 10.1102 -1936.0699 -6.9399 0.0000 0.0000 105.2292 -1160.6583 40.3919 ENERGY: 1660 119.3744 270.6558 279.5240 12.4580 -1934.7086 -11.0464 0.0000 0.0000 103.2140 -1160.5288 39.6184 ENERGY: 1670 119.0544 267.8774 277.9270 10.1232 -1937.8503 -5.2845 0.0000 0.0000 107.5872 -1160.5655 41.2970 ENERGY: 1680 117.6755 271.9680 277.4033 8.7542 -1939.9413 -3.3812 0.0000 0.0000 106.9326 -1160.5887 41.0457 ENERGY: 1690 124.0927 272.3998 279.8210 9.8534 -1945.9872 -2.1467 0.0000 0.0000 101.4536 -1160.5135 38.9426 TIMING: 1700 CPU: 45.391, 0.0232284/step Wall: 45.391, 0.0232284/step, 0.0212927 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1700 121.5895 278.1739 280.6164 10.3862 -1956.6601 1.2645 0.0000 0.0000 104.0797 -1160.5498 39.9506 ENERGY: 1710 116.8845 276.9064 277.0042 10.8116 -1955.8761 7.5384 0.0000 0.0000 106.0834 -1160.6476 40.7198 ENERGY: 1720 116.8917 277.2309 275.4761 9.5066 -1949.5155 4.5440 0.0000 0.0000 105.2240 -1160.6424 40.3899 ENERGY: 1730 116.4286 282.8513 273.4479 9.8680 -1949.2648 1.8835 0.0000 0.0000 104.2489 -1160.5367 40.0156 ENERGY: 1740 123.2698 280.1877 276.3808 10.5852 -1954.3858 -0.9068 0.0000 0.0000 104.3412 -1160.5279 40.0510 ENERGY: 1750 120.8854 281.7840 276.8806 9.8714 -1952.9294 -4.2700 0.0000 0.0000 107.1593 -1160.6187 41.1327 ENERGY: 1760 122.5929 279.9490 277.0782 10.1319 -1949.3803 -8.3564 0.0000 0.0000 107.3590 -1160.6257 41.2094 ENERGY: 1770 120.5628 285.1321 277.2243 9.8322 -1947.2877 -10.8642 0.0000 0.0000 104.8519 -1160.5487 40.2470 ENERGY: 1780 121.6169 282.3393 278.3300 10.4977 -1952.6348 -7.4277 0.0000 0.0000 106.7308 -1160.5480 40.9682 ENERGY: 1790 123.1713 280.1222 279.0696 10.9085 -1956.2311 -2.3615 0.0000 0.0000 104.7466 -1160.5746 40.2066 TIMING: 1800 CPU: 47.7034, 0.0231241/step Wall: 47.7034, 0.023124/step, 0.0205547 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1800 129.1565 280.1147 279.4875 11.0189 -1963.8954 -0.7481 0.0000 0.0000 104.2882 -1160.5777 40.0307 ENERGY: 1810 120.1158 279.2403 281.2378 10.9639 -1958.1226 0.6450 0.0000 0.0000 105.3639 -1160.5559 40.4436 ENERGY: 1820 122.6513 270.1246 281.2317 10.5412 -1957.3449 3.5388 0.0000 0.0000 108.7284 -1160.5289 41.7350 ENERGY: 1830 123.7080 275.8215 282.3350 10.9567 -1961.5707 3.1648 0.0000 0.0000 105.1248 -1160.4600 40.3518 ENERGY: 1840 123.4424 275.1574 282.7555 10.7518 -1958.9650 2.3871 0.0000 0.0000 103.9805 -1160.4902 39.9126 ENERGY: 1850 121.6115 267.6051 281.1562 11.2292 -1955.4782 3.4007 0.0000 0.0000 109.8420 -1160.6335 42.1625 ENERGY: 1860 124.3576 279.3860 276.9812 10.3534 -1957.7956 -4.2120 0.0000 0.0000 110.2337 -1160.6958 42.3128 ENERGY: 1870 118.4905 281.6546 276.3236 10.6971 -1956.3031 -3.2839 0.0000 0.0000 111.8197 -1160.6014 42.9216 ENERGY: 1880 122.2251 274.1243 276.5219 10.3260 -1952.6982 0.9195 0.0000 0.0000 108.1167 -1160.4646 41.5002 ENERGY: 1890 124.5804 273.5906 277.1477 10.2131 -1955.9446 0.3608 0.0000 0.0000 109.5125 -1160.5397 42.0360 TIMING: 1900 CPU: 50.0154, 0.0231197/step Wall: 50.0154, 0.0231197/step, 0.0199086 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1900 121.0618 281.3432 280.0763 11.3304 -1966.1810 1.4444 0.0000 0.0000 110.2461 -1160.6789 42.3176 ENERGY: 1910 119.1218 282.8915 281.4776 11.0086 -1969.7192 5.7942 0.0000 0.0000 108.7751 -1160.6504 41.7530 ENERGY: 1920 121.3331 273.2799 283.1946 10.9149 -1969.8613 14.2430 0.0000 0.0000 106.3727 -1160.5232 40.8308 ENERGY: 1930 124.3461 269.0151 282.7018 10.5669 -1967.6865 9.1882 0.0000 0.0000 111.2733 -1160.5951 42.7119 ENERGY: 1940 115.9992 280.1389 282.4459 10.9841 -1971.7870 6.9543 0.0000 0.0000 114.5453 -1160.7193 43.9678 ENERGY: 1950 113.7159 279.7670 285.7675 12.3830 -1979.5376 14.0230 0.0000 0.0000 113.1779 -1160.7034 43.4429 ENERGY: 1960 119.2256 277.9603 287.4226 11.4155 -1981.2839 11.9823 0.0000 0.0000 112.6808 -1160.5969 43.2521 ENERGY: 1970 121.2133 278.5473 287.0809 11.6046 -1985.5510 12.6817 0.0000 0.0000 113.8927 -1160.5305 43.7173 ENERGY: 1980 116.0703 284.0993 285.8494 12.8696 -1985.0873 10.3257 0.0000 0.0000 115.3088 -1160.5641 44.2609 ENERGY: 1990 121.0586 276.5761 286.9263 12.2173 -1985.7745 14.2433 0.0000 0.0000 114.1270 -1160.6258 43.8073 REASSIGNING VELOCITIES AT STEP 2000 TO 75 KELVIN. TIMING: 2000 CPU: 52.3573, 0.0234188/step Wall: 52.3573, 0.0234188/step, 0.0195156 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2000 122.7681 278.6525 287.6273 12.2621 -1984.5999 5.6592 0.0000 0.0000 202.7074 -1074.9234 77.8086 WRITING COORDINATES TO DCD FILE AT STEP 2000 ENERGY: 2010 141.8722 302.2711 293.0563 13.1195 -1984.1929 8.1771 0.0000 0.0000 151.6886 -1074.0081 58.2251 ENERGY: 2020 136.9447 314.1470 290.6558 12.2521 -1986.4702 14.1807 0.0000 0.0000 145.0191 -1073.2709 55.6651 ENERGY: 2030 139.4808 305.7789 293.6815 15.6463 -1988.7964 10.7318 0.0000 0.0000 150.0237 -1073.4534 57.5861 ENERGY: 2040 134.3521 298.4949 293.3202 12.7603 -1981.8535 7.1584 0.0000 0.0000 161.7430 -1074.0246 62.0845 ENERGY: 2050 132.1088 305.3086 291.9160 12.8225 -1982.9734 11.6708 0.0000 0.0000 155.1594 -1073.9873 59.5574 ENERGY: 2060 134.2819 302.6758 292.1625 13.4043 -1984.0006 12.4349 0.0000 0.0000 155.3998 -1073.6415 59.6497 ENERGY: 2070 140.6127 297.9269 292.2031 11.5749 -1976.7989 9.2654 0.0000 0.0000 151.6150 -1073.6010 58.1969 ENERGY: 2080 130.9771 291.6162 293.0041 13.0761 -1967.0184 7.0488 0.0000 0.0000 157.4268 -1073.8693 60.4277 ENERGY: 2090 132.8181 304.1699 295.6331 13.9447 -1976.1246 0.7837 0.0000 0.0000 154.9248 -1073.8503 59.4674 TIMING: 2100 CPU: 54.6944, 0.0233714/step Wall: 54.6944, 0.0233714/step, 0.018827 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2100 134.5623 306.2029 294.3058 13.1534 -1978.1436 1.6374 0.0000 0.0000 154.7107 -1073.5711 59.3852 ENERGY: 2110 139.4926 301.2233 289.5980 11.9817 -1970.9256 3.2787 0.0000 0.0000 151.9660 -1073.3853 58.3316 ENERGY: 2120 145.4121 296.0892 287.1939 12.6780 -1972.4230 5.3551 0.0000 0.0000 152.2220 -1073.4727 58.4299 ENERGY: 2130 140.9187 308.6908 288.3339 14.6091 -1980.3814 2.8196 0.0000 0.0000 151.3487 -1073.6607 58.0947 ENERGY: 2140 139.0659 302.8661 289.6779 12.9768 -1977.0352 3.3846 0.0000 0.0000 155.3133 -1073.7505 59.6165 ENERGY: 2150 133.8287 299.5448 294.1228 11.6886 -1975.6574 9.3548 0.0000 0.0000 153.4536 -1073.6641 58.9027 ENERGY: 2160 139.9716 305.6807 292.5076 12.1469 -1975.5792 3.3988 0.0000 0.0000 148.4040 -1073.4697 56.9644 ENERGY: 2170 145.5128 303.8836 294.7242 13.0490 -1975.6728 -4.0393 0.0000 0.0000 149.2107 -1073.3318 57.2740 ENERGY: 2180 140.9914 300.3639 295.4923 14.5146 -1978.1770 3.4810 0.0000 0.0000 150.0481 -1073.2857 57.5955 ENERGY: 2190 135.3634 298.5367 295.0183 12.7022 -1973.5525 8.3356 0.0000 0.0000 150.2497 -1073.3466 57.6728 TIMING: 2200 CPU: 57.0113, 0.0231683/step Wall: 57.0113, 0.0231683/step, 0.0180198 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2200 139.8188 296.3019 296.3271 13.7049 -1976.6993 5.5114 0.0000 0.0000 151.4911 -1073.5442 58.1493 ENERGY: 2210 138.0117 293.6316 298.8844 13.2801 -1975.0933 -1.2363 0.0000 0.0000 158.8526 -1073.6691 60.9750 ENERGY: 2220 138.7166 295.2633 298.1666 12.5884 -1974.8127 2.2295 0.0000 0.0000 154.3216 -1073.5268 59.2358 ENERGY: 2230 142.3142 293.1107 298.2802 13.5148 -1977.0751 3.9625 0.0000 0.0000 152.5238 -1073.3690 58.5457 ENERGY: 2240 144.0219 302.8240 296.7579 13.5665 -1980.4670 -3.4842 0.0000 0.0000 153.3881 -1073.3927 58.8775 ENERGY: 2250 148.2162 292.4389 295.7487 11.0854 -1977.5004 -3.8271 0.0000 0.0000 160.2630 -1073.5753 61.5164 ENERGY: 2260 136.6223 303.7464 295.6684 12.0756 -1973.6566 -1.4910 0.0000 0.0000 153.5540 -1073.4809 58.9412 ENERGY: 2270 131.5095 304.9442 294.5743 13.8430 -1966.8849 -1.7962 0.0000 0.0000 150.4629 -1073.3472 57.7547 ENERGY: 2280 137.4374 310.5084 290.8174 12.9632 -1975.0541 -7.2768 0.0000 0.0000 157.1020 -1073.5025 60.3031 ENERGY: 2290 136.5217 305.2892 290.6383 11.8359 -1976.5072 0.1186 0.0000 0.0000 158.3464 -1073.7572 60.7807 TIMING: 2300 CPU: 59.3013, 0.0229007/step Wall: 59.3013, 0.0229007/step, 0.0171755 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2300 135.8760 298.4855 294.5476 13.4867 -1979.0871 3.9213 0.0000 0.0000 158.9910 -1073.7790 61.0282 ENERGY: 2310 144.8460 299.7692 294.7228 12.5703 -1983.8831 3.3431 0.0000 0.0000 155.1848 -1073.4469 59.5672 ENERGY: 2320 143.1517 298.5695 291.5544 10.2054 -1977.2427 9.2603 0.0000 0.0000 151.2663 -1073.2351 58.0630 ENERGY: 2330 140.6033 290.3834 290.6386 11.7668 -1973.8179 6.0027 0.0000 0.0000 161.0154 -1073.4077 61.8052 ENERGY: 2340 142.5564 289.2629 288.7004 15.4533 -1977.0697 5.9961 0.0000 0.0000 161.5407 -1073.5598 62.0068 ENERGY: 2350 134.4832 306.5571 285.0845 12.7171 -1975.6527 0.6922 0.0000 0.0000 162.4865 -1073.6320 62.3699 ENERGY: 2360 140.2717 289.7076 282.0361 10.2962 -1960.9621 3.0849 0.0000 0.0000 161.9167 -1073.6490 62.1512 ENERGY: 2370 143.8277 287.6150 282.8943 12.6755 -1958.0415 -4.9453 0.0000 0.0000 162.3489 -1073.6254 62.3171 ENERGY: 2380 143.5141 291.0866 282.3382 12.3963 -1965.7049 2.4230 0.0000 0.0000 160.3926 -1073.5541 61.5662 ENERGY: 2390 141.4480 295.9368 279.8024 13.0633 -1963.8799 0.7973 0.0000 0.0000 159.3238 -1073.5082 61.1559 TIMING: 2400 CPU: 61.6097, 0.0230841/step Wall: 61.6097, 0.0230841/step, 0.0166718 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2400 136.5554 292.5632 278.2309 12.7865 -1968.7125 5.3457 0.0000 0.0000 169.6236 -1073.6073 65.1094 ENERGY: 2410 150.2823 283.9298 280.5330 12.4072 -1973.8687 10.2574 0.0000 0.0000 162.8686 -1073.5905 62.5166 ENERGY: 2420 142.8234 295.8215 288.3040 13.5398 -1982.6179 13.2802 0.0000 0.0000 155.3013 -1073.5477 59.6119 ENERGY: 2430 133.9938 292.6200 291.1292 13.1422 -1980.5039 15.7314 0.0000 0.0000 160.3017 -1073.5855 61.5313 ENERGY: 2440 142.3554 311.1547 283.7230 14.2544 -1985.4385 -0.3348 0.0000 0.0000 160.6593 -1073.6264 61.6685 ENERGY: 2450 148.8112 297.6804 281.3524 13.0881 -1982.5080 2.3040 0.0000 0.0000 165.5935 -1073.6784 63.5625 ENERGY: 2460 135.1889 310.2894 284.1975 13.3141 -1980.6500 -0.7277 0.0000 0.0000 164.8432 -1073.5447 63.2745 ENERGY: 2470 145.8563 306.7094 284.2057 12.5129 -1983.8924 -2.6448 0.0000 0.0000 163.7981 -1073.4549 62.8733 ENERGY: 2480 148.7556 303.7052 281.9105 12.7784 -1981.0960 -5.7937 0.0000 0.0000 166.1815 -1073.5584 63.7882 ENERGY: 2490 138.7727 305.5949 281.4578 15.3484 -1979.2323 -5.2100 0.0000 0.0000 169.5158 -1073.7528 65.0680 TIMING: 2500 CPU: 63.9012, 0.0229147/step Wall: 63.9012, 0.0229148/step, 0.015913 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2500 135.0517 305.7847 282.4509 15.2424 -1979.4170 -4.2443 0.0000 0.0000 171.2544 -1073.8773 65.7354 ENERGY: 2510 149.3423 294.1635 289.4380 11.6347 -1975.2895 -9.9175 0.0000 0.0000 166.8485 -1073.7800 64.0442 ENERGY: 2520 138.8466 300.4242 289.3515 11.4550 -1969.0909 -11.7921 0.0000 0.0000 167.1926 -1073.6131 64.1763 ENERGY: 2530 140.3706 298.3872 287.5086 12.4837 -1969.2710 -11.2259 0.0000 0.0000 168.2027 -1073.5440 64.5640 ENERGY: 2540 142.4129 298.3273 285.1213 13.9944 -1978.9662 -4.8631 0.0000 0.0000 170.3543 -1073.6191 65.3899 ENERGY: 2550 146.9779 292.1911 286.4137 11.8296 -1978.7956 -0.3689 0.0000 0.0000 168.0550 -1073.6972 64.5073 ENERGY: 2560 142.9410 288.4638 289.5930 10.7475 -1989.6093 11.7702 0.0000 0.0000 172.3368 -1073.7569 66.1509 ENERGY: 2570 145.4014 291.9670 286.6522 12.3566 -1989.7117 14.6208 0.0000 0.0000 165.0536 -1073.6602 63.3553 ENERGY: 2580 136.1327 295.5585 286.5941 14.8000 -1990.1940 18.4636 0.0000 0.0000 164.9925 -1073.6527 63.3318 ENERGY: 2590 138.5317 285.0299 287.8237 12.6990 -1994.9741 32.6236 0.0000 0.0000 164.5441 -1073.7222 63.1597 TIMING: 2600 CPU: 66.2105, 0.0230931/step Wall: 66.2105, 0.0230931/step, 0.0153954 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2600 132.1859 299.9380 288.4731 11.8252 -1994.1114 11.6756 0.0000 0.0000 176.2362 -1073.7775 67.6477 ENERGY: 2610 144.5272 291.3069 290.4370 13.2286 -1992.9817 8.1753 0.0000 0.0000 171.6499 -1073.6567 65.8872 ENERGY: 2620 136.0846 294.5170 290.4319 14.2700 -1978.2740 -0.7992 0.0000 0.0000 170.2145 -1073.5551 65.3363 ENERGY: 2630 152.4138 291.2004 286.8975 12.4312 -1979.2431 -4.1972 0.0000 0.0000 166.8883 -1073.6090 64.0595 ENERGY: 2640 140.5227 301.6270 281.6653 11.2628 -1970.6098 -10.0194 0.0000 0.0000 171.7086 -1073.8428 65.9098 ENERGY: 2650 137.5740 309.1710 282.4557 13.3895 -1967.9122 -18.7278 0.0000 0.0000 170.2347 -1073.8150 65.3440 ENERGY: 2660 144.3873 304.4506 283.9820 11.7711 -1976.5179 -5.5005 0.0000 0.0000 163.8916 -1073.5358 62.9092 ENERGY: 2670 145.8334 301.0470 282.3195 12.2759 -1972.9276 -5.6014 0.0000 0.0000 163.6362 -1073.4170 62.8112 ENERGY: 2680 135.0848 305.5547 279.4157 13.9328 -1968.9776 -6.1775 0.0000 0.0000 167.6647 -1073.5024 64.3575 ENERGY: 2690 141.8381 297.8422 277.3672 15.2691 -1975.7389 -0.4891 0.0000 0.0000 170.3116 -1073.5999 65.3735 TIMING: 2700 CPU: 68.535, 0.023245/step Wall: 68.535, 0.023245/step, 0.014851 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2700 137.5898 285.3077 280.5896 11.4025 -1972.1603 10.9056 0.0000 0.0000 172.7288 -1073.6362 66.3014 ENERGY: 2710 139.7923 288.1412 281.3691 12.5254 -1973.0525 8.2557 0.0000 0.0000 169.3782 -1073.5907 65.0152 ENERGY: 2720 143.3009 286.3767 279.1610 13.2537 -1972.6055 7.4280 0.0000 0.0000 169.4970 -1073.5880 65.0609 ENERGY: 2730 132.1544 296.7496 280.7857 14.3429 -1976.0196 15.0281 0.0000 0.0000 163.3809 -1073.5781 62.7132 ENERGY: 2740 135.3233 295.3382 280.7505 15.0982 -1980.0835 16.3617 0.0000 0.0000 163.6864 -1073.5253 62.8305 ENERGY: 2750 141.4256 300.9741 280.2881 15.1929 -1980.6319 3.9618 0.0000 0.0000 165.3298 -1073.4596 63.4613 ENERGY: 2760 140.5090 297.8587 276.9920 12.2837 -1973.5623 3.3511 0.0000 0.0000 169.1265 -1073.4412 64.9186 ENERGY: 2770 141.2118 295.0833 274.2850 11.7649 -1964.8396 -3.3742 0.0000 0.0000 172.3115 -1073.5573 66.1412 ENERGY: 2780 138.2709 296.1043 276.7794 13.4860 -1961.0254 -5.4801 0.0000 0.0000 168.2777 -1073.5871 64.5928 ENERGY: 2790 146.1163 281.3628 279.7484 14.2019 -1962.7973 3.9321 0.0000 0.0000 163.9658 -1073.4700 62.9377 TIMING: 2800 CPU: 70.8554, 0.0232035/step Wall: 70.8554, 0.0232035/step, 0.0141799 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2800 140.2182 289.0780 278.9352 12.9020 -1964.4016 0.1305 0.0000 0.0000 169.6801 -1073.4575 65.1311 ENERGY: 2810 138.1426 294.5631 279.8658 13.7159 -1973.8891 2.9831 0.0000 0.0000 171.0976 -1073.5210 65.6752 ENERGY: 2820 138.3475 297.4392 283.1342 15.6860 -1984.2999 9.8660 0.0000 0.0000 166.3356 -1073.4914 63.8473 ENERGY: 2830 149.1321 296.5107 284.8592 15.0004 -1985.9535 3.7881 0.0000 0.0000 163.2920 -1073.3709 62.6791 ENERGY: 2840 146.6595 301.1318 283.1888 13.4903 -1987.5102 5.5015 0.0000 0.0000 164.1221 -1073.4162 62.9977 ENERGY: 2850 147.3098 305.6315 282.2222 12.8433 -1986.3195 -0.4915 0.0000 0.0000 165.1609 -1073.6432 63.3965 ENERGY: 2860 135.9496 310.8443 280.6812 13.4565 -1990.4718 7.0954 0.0000 0.0000 168.6048 -1073.8400 64.7184 ENERGY: 2870 142.0766 304.0000 282.0088 11.6973 -1992.5217 10.0392 0.0000 0.0000 168.9525 -1073.7473 64.8519 ENERGY: 2880 145.9286 309.4218 285.3483 11.6418 -1994.1502 4.4809 0.0000 0.0000 163.8508 -1073.4780 62.8936 ENERGY: 2890 141.4389 294.3408 286.0245 11.9629 -1991.6453 15.1772 0.0000 0.0000 169.1761 -1073.5249 64.9377 TIMING: 2900 CPU: 73.2264, 0.0237098/step Wall: 73.2264, 0.0237098/step, 0.0138307 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2900 140.8167 293.1489 290.0378 13.9527 -1984.5109 10.3767 0.0000 0.0000 162.5580 -1073.6201 62.3973 ENERGY: 2910 140.1534 290.8353 288.8245 11.0448 -1977.5377 7.7535 0.0000 0.0000 165.2640 -1073.6622 63.4360 ENERGY: 2920 137.5653 289.3847 290.2226 11.6679 -1973.8384 2.5851 0.0000 0.0000 168.7641 -1073.6487 64.7795 ENERGY: 2930 134.6674 294.7889 287.8524 12.4552 -1978.4116 3.6813 0.0000 0.0000 171.3215 -1073.6447 65.7612 ENERGY: 2940 140.4899 303.9776 282.6956 13.4728 -1980.2571 -0.6837 0.0000 0.0000 166.6520 -1073.6529 63.9688 ENERGY: 2950 137.5712 296.1882 284.7449 13.0133 -1965.4618 -8.2726 0.0000 0.0000 168.4778 -1073.7390 64.6696 ENERGY: 2960 147.3629 291.5296 282.0270 13.7342 -1967.6301 -10.0826 0.0000 0.0000 169.3729 -1073.6860 65.0132 ENERGY: 2970 142.0173 298.5308 279.3076 13.9778 -1974.1702 -1.5161 0.0000 0.0000 168.3226 -1073.5302 64.6100 ENERGY: 2980 141.5757 299.0943 280.9795 13.3928 -1971.8158 -4.4262 0.0000 0.0000 167.6285 -1073.5713 64.3436 ENERGY: 2990 140.8102 288.2884 283.3020 14.1818 -1975.4240 4.1029 0.0000 0.0000 170.9864 -1073.7523 65.6326 REASSIGNING VELOCITIES AT STEP 3000 TO 100 KELVIN. TIMING: 3000 CPU: 75.5117, 0.022853/step Wall: 75.5117, 0.022853/step, 0.0126961 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3000 136.0911 287.3868 283.7688 13.7274 -1983.5541 10.0969 0.0000 0.0000 266.1605 -986.3226 102.1648 WRITING COORDINATES TO DCD FILE AT STEP 3000 ENERGY: 3010 146.1421 317.3257 288.1508 15.5459 -1979.9184 12.9244 0.0000 0.0000 214.3142 -985.5153 82.2638 ENERGY: 3020 160.4901 324.2034 287.5330 14.5166 -1984.3890 8.9474 0.0000 0.0000 203.9775 -984.7210 78.2961 ENERGY: 3030 159.8371 331.2438 287.2129 14.3905 -1985.9936 3.4123 0.0000 0.0000 205.1989 -984.6981 78.7649 ENERGY: 3040 152.9330 325.8612 287.1811 15.8770 -1975.6613 1.0454 0.0000 0.0000 207.6812 -985.0824 79.7177 ENERGY: 3050 153.0325 331.4985 285.3548 15.0745 -1982.6581 -3.6282 0.0000 0.0000 216.2562 -985.0698 83.0092 ENERGY: 3060 156.2129 323.0577 287.2311 16.1667 -1976.7237 -1.1273 0.0000 0.0000 210.6112 -984.5714 80.8424 ENERGY: 3070 154.4266 322.7049 287.3619 13.0108 -1978.8289 6.2414 0.0000 0.0000 210.4812 -984.6021 80.7925 ENERGY: 3080 157.1738 311.4501 288.3294 13.2603 -1975.9046 2.9757 0.0000 0.0000 217.6097 -985.1055 83.5287 ENERGY: 3090 160.3537 314.0654 287.7331 15.3689 -1984.9855 5.1583 0.0000 0.0000 217.0152 -985.2908 83.3005 TIMING: 3100 CPU: 77.8044, 0.0229275/step Wall: 77.8044, 0.0229275/step, 0.0121006 hours remaining, 48887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3100 157.0778 323.0097 287.9183 15.5185 -1983.7709 7.7894 0.0000 0.0000 207.5600 -984.8971 79.6712 ENERGY: 3110 153.8984 324.0995 284.2228 13.7644 -1989.6481 16.5313 0.0000 0.0000 212.5471 -984.5847 81.5855 ENERGY: 3120 166.9894 327.7495 287.3262 15.9404 -1992.5579 1.7597 0.0000 0.0000 208.0811 -984.7116 79.8712 ENERGY: 3130 152.8213 329.6299 285.5404 13.4593 -1984.5781 2.4138 0.0000 0.0000 215.6600 -985.0534 82.7804 ENERGY: 3140 151.5508 322.9588 286.7185 14.4640 -1973.1280 0.7822 0.0000 0.0000 211.6986 -984.9552 81.2598 ENERGY: 3150 160.9010 332.3920 289.3855 14.6895 -1986.7944 -3.3791 0.0000 0.0000 208.1218 -984.6838 79.8868 ENERGY: 3160 174.9123 312.9104 287.4989 13.2700 -1989.0849 0.4304 0.0000 0.0000 215.3192 -984.7438 82.6495 ENERGY: 3170 153.4778 325.2591 286.1932 16.0076 -1984.8726 2.3420 0.0000 0.0000 216.7569 -984.8360 83.2014 ENERGY: 3180 154.5880 322.5193 284.5820 17.0749 -1987.1850 10.8630 0.0000 0.0000 212.7914 -984.7665 81.6793 ENERGY: 3190 156.2716 326.4730 286.8492 15.3781 -1988.4293 6.8091 0.0000 0.0000 211.9777 -984.6706 81.3669 TIMING: 3200 CPU: 80.1104, 0.0230595/step Wall: 80.1104, 0.0230595/step, 0.0115297 hours remaining, 48895 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3200 158.7728 314.8338 288.1719 13.8270 -1978.0850 5.3920 0.0000 0.0000 212.3821 -984.7054 81.5222 ENERGY: 3210 157.8859 304.9055 284.7210 16.7934 -1975.5961 9.2565 0.0000 0.0000 217.0934 -984.9404 83.3306 ENERGY: 3220 151.5582 326.1267 283.7109 13.9364 -1982.7914 5.8286 0.0000 0.0000 216.6606 -984.9701 83.1644 ENERGY: 3230 154.1556 316.2640 287.2167 16.1778 -1981.1962 14.0689 0.0000 0.0000 208.5631 -984.7502 80.0562 ENERGY: 3240 151.9198 326.1044 288.7230 13.8050 -1991.0591 17.3243 0.0000 0.0000 208.4660 -984.7167 80.0190 ENERGY: 3250 163.1119 319.9344 291.2464 14.6633 -1993.3389 10.9566 0.0000 0.0000 208.6103 -984.8159 80.0744 ENERGY: 3260 151.6884 321.6772 292.3455 13.4937 -1987.4492 8.8521 0.0000 0.0000 214.5075 -984.8849 82.3380 ENERGY: 3270 150.3846 318.6247 290.5356 15.0526 -1983.7581 7.1166 0.0000 0.0000 217.1035 -984.9406 83.3344 ENERGY: 3280 160.2994 333.9374 294.6635 15.7468 -1994.6399 -4.4481 0.0000 0.0000 209.4527 -984.9883 80.3977 ENERGY: 3290 159.7412 314.8644 297.9795 12.4101 -1985.4883 2.3305 0.0000 0.0000 213.0106 -985.1520 81.7634 TIMING: 3300 CPU: 82.4117, 0.0230138/step Wall: 82.4117, 0.0230138/step, 0.0108676 hours remaining, 48903 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3300 157.3422 316.4555 296.2262 13.1260 -1990.7582 3.5931 0.0000 0.0000 218.8134 -985.2018 83.9908 ENERGY: 3310 157.3728 329.5887 292.0621 16.0864 -1992.1214 -1.3811 0.0000 0.0000 213.3638 -985.0287 81.8990 ENERGY: 3320 151.6567 328.9976 291.2935 15.6914 -1993.2245 9.6008 0.0000 0.0000 211.0804 -984.9040 81.0225 ENERGY: 3330 160.9846 320.1913 295.8802 12.3625 -1996.8364 8.8656 0.0000 0.0000 213.6643 -984.8880 82.0143 ENERGY: 3340 163.3013 325.2001 294.5689 14.0340 -1997.6380 1.6155 0.0000 0.0000 213.9872 -984.9310 82.1383 ENERGY: 3350 161.1018 330.6445 291.0989 14.8144 -1990.9602 -5.3259 0.0000 0.0000 213.6817 -984.9447 82.0210 ENERGY: 3360 154.6587 319.3134 294.7527 12.7815 -1968.5994 -14.0207 0.0000 0.0000 216.1945 -984.9193 82.9855 ENERGY: 3370 155.7181 328.4430 294.7271 13.5946 -1982.6443 -0.8516 0.0000 0.0000 206.1403 -984.8727 79.1262 ENERGY: 3380 147.7557 328.1817 297.1113 13.6786 -1978.9487 -7.9492 0.0000 0.0000 215.1931 -984.9774 82.6011 ENERGY: 3390 150.2327 332.8012 298.3389 16.5942 -1991.2699 4.2196 0.0000 0.0000 204.2885 -984.7948 78.4154 TIMING: 3400 CPU: 84.7204, 0.0230867/step Wall: 84.7204, 0.0230867/step, 0.0102607 hours remaining, 48927 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3400 157.4016 332.5906 296.5855 12.1155 -1997.8336 8.2046 0.0000 0.0000 206.2791 -984.6567 79.1795 ENERGY: 3410 164.4094 321.7852 293.3765 14.2665 -1997.4600 10.7896 0.0000 0.0000 208.1421 -984.6907 79.8946 ENERGY: 3420 156.4198 328.1666 294.3814 16.7204 -1994.6826 6.6840 0.0000 0.0000 207.5212 -984.7893 79.6563 ENERGY: 3430 153.0911 335.5154 293.4408 13.5644 -2000.3774 6.1089 0.0000 0.0000 213.7907 -984.8661 82.0628 ENERGY: 3440 159.8614 320.1721 294.1761 12.9272 -1999.1286 3.9191 0.0000 0.0000 223.1722 -984.9004 85.6639 ENERGY: 3450 169.2189 327.6443 289.9769 16.2674 -1994.9237 -2.0072 0.0000 0.0000 209.0795 -984.7439 80.2545 ENERGY: 3460 159.2302 329.1275 290.0324 16.1084 -1988.9458 -2.6242 0.0000 0.0000 212.3180 -984.7536 81.4975 ENERGY: 3470 152.2714 335.0396 293.1830 15.6377 -1983.9668 -10.0687 0.0000 0.0000 213.1877 -984.7160 81.8314 ENERGY: 3480 163.1062 317.5742 296.8120 13.6607 -1977.4743 -10.9735 0.0000 0.0000 212.6281 -984.6665 81.6166 ENERGY: 3490 159.7663 322.3536 296.7035 14.2638 -1986.3338 -4.9167 0.0000 0.0000 213.3999 -984.7633 81.9128 TIMING: 3500 CPU: 87.0825, 0.0236212/step Wall: 87.0825, 0.0236212/step, 0.00984215 hours remaining, 48959 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3500 151.4699 330.6819 292.7966 15.0022 -1990.9422 -4.5435 0.0000 0.0000 220.5516 -984.9834 84.6580 ENERGY: 3510 153.9345 334.5726 293.0864 15.9834 -1995.8645 -3.9723 0.0000 0.0000 217.3283 -984.9316 83.4207 ENERGY: 3520 164.8737 335.2279 294.1950 16.0607 -2000.8731 -7.5869 0.0000 0.0000 213.4138 -984.6890 81.9182 ENERGY: 3530 158.9641 326.2645 294.1302 13.4816 -1999.7475 8.4943 0.0000 0.0000 213.8453 -984.5675 82.0838 ENERGY: 3540 149.7459 343.6827 294.0849 13.3922 -1997.7053 0.6770 0.0000 0.0000 211.5011 -984.6214 81.1840 ENERGY: 3550 158.0299 323.4941 297.4395 16.5061 -2004.1066 3.5954 0.0000 0.0000 220.2902 -984.7514 84.5576 ENERGY: 3560 162.8715 316.1372 300.9570 17.0532 -2004.8700 7.7205 0.0000 0.0000 215.3933 -984.7373 82.6780 ENERGY: 3570 149.2845 312.0533 301.5885 13.1713 -1998.7096 19.0813 0.0000 0.0000 218.6125 -984.9182 83.9137 ENERGY: 3580 154.9774 319.5554 296.2509 14.3575 -2005.9517 15.6227 0.0000 0.0000 220.0481 -985.1396 84.4647 ENERGY: 3590 152.2406 320.9034 293.3902 16.4684 -2003.2014 12.9926 0.0000 0.0000 222.0754 -985.1309 85.2429 TIMING: 3600 CPU: 89.4012, 0.0231863/step Wall: 89.4012, 0.0231863/step, 0.00901691 hours remaining, 48999 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3600 155.5887 321.1347 293.0724 16.0425 -2004.3975 15.0759 0.0000 0.0000 218.5883 -984.8949 83.9044 ENERGY: 3610 154.6259 328.4323 292.7210 13.0230 -2004.8722 12.4534 0.0000 0.0000 218.8300 -984.7867 83.9972 ENERGY: 3620 157.3542 330.3313 293.4241 13.3188 -2005.5477 12.9073 0.0000 0.0000 213.4050 -984.8070 81.9148 ENERGY: 3630 151.4313 321.5811 293.6114 16.4522 -1998.9792 12.0136 0.0000 0.0000 218.9825 -984.9070 84.0557 ENERGY: 3640 154.6813 314.5533 289.5622 13.9245 -1996.3971 16.8305 0.0000 0.0000 221.9536 -984.8917 85.1961 ENERGY: 3650 156.1997 315.7832 289.2130 15.4327 -2006.2950 18.5083 0.0000 0.0000 226.1807 -984.9774 86.8187 ENERGY: 3660 150.1076 317.5794 289.6894 14.5631 -2007.4943 22.0057 0.0000 0.0000 228.4624 -985.0867 87.6945 ENERGY: 3670 150.7034 320.1352 292.5276 15.4793 -2016.8278 29.8108 0.0000 0.0000 223.2281 -984.9433 85.6854 ENERGY: 3680 157.6285 331.3980 292.4873 16.0619 -2014.5897 15.8495 0.0000 0.0000 216.3612 -984.8033 83.0495 ENERGY: 3690 160.7585 305.4279 294.4406 17.2499 -2005.1846 23.6909 0.0000 0.0000 218.7328 -984.8840 83.9599 TIMING: 3700 CPU: 91.6516, 0.0225044/step Wall: 91.6516, 0.0225043/step, 0.00812657 hours remaining, 49015 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3700 158.6915 321.3204 289.4412 14.8315 -2013.0978 17.1543 0.0000 0.0000 226.7176 -984.9414 87.0248 ENERGY: 3710 156.0655 325.8499 288.5305 13.1465 -2004.9657 12.3886 0.0000 0.0000 224.1531 -984.8316 86.0404 ENERGY: 3720 157.0351 332.7199 289.9970 14.0226 -2002.5815 1.4277 0.0000 0.0000 222.6408 -984.7383 85.4599 ENERGY: 3730 146.0977 335.9029 289.7389 14.1941 -1996.0305 5.3565 0.0000 0.0000 219.9272 -984.8132 84.4183 ENERGY: 3740 151.4784 333.5345 292.9592 12.0185 -2004.8574 9.3331 0.0000 0.0000 220.6137 -984.9199 84.6818 ENERGY: 3750 157.6417 327.8759 289.9935 12.1111 -2006.9814 5.8126 0.0000 0.0000 228.6917 -984.8551 87.7825 ENERGY: 3760 158.9990 322.8878 294.1625 14.0175 -2002.0939 3.7874 0.0000 0.0000 223.5734 -984.6664 85.8179 ENERGY: 3770 156.7786 322.2582 288.9042 15.4321 -2005.0825 6.9236 0.0000 0.0000 229.9607 -984.8252 88.2696 ENERGY: 3780 154.0861 319.1732 293.1314 15.7530 -2001.4107 4.7916 0.0000 0.0000 229.4343 -985.0411 88.0676 ENERGY: 3790 143.8051 336.5278 298.4938 13.4839 -2010.1990 4.9751 0.0000 0.0000 227.9670 -984.9463 87.5044 TIMING: 3800 CPU: 93.9389, 0.022873/step Wall: 93.9389, 0.022873/step, 0.00762434 hours remaining, 49015 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3800 152.2385 334.3428 294.5882 15.2374 -2016.2043 8.9572 0.0000 0.0000 226.2287 -984.6114 86.8371 ENERGY: 3810 154.3709 329.9411 297.5736 15.2506 -2018.1478 8.8750 0.0000 0.0000 227.5979 -984.5387 87.3627 ENERGY: 3820 167.3381 324.2495 298.8960 14.6694 -2026.5958 7.7086 0.0000 0.0000 229.0649 -984.6693 87.9258 ENERGY: 3830 164.9965 338.7182 302.0644 14.0540 -2035.7326 3.0571 0.0000 0.0000 228.2279 -984.6146 87.6045 ENERGY: 3840 157.7435 338.8451 302.5517 12.0059 -2041.2335 13.0612 0.0000 0.0000 232.4700 -984.5561 89.2328 ENERGY: 3850 153.6411 339.1023 305.7684 14.0652 -2041.0801 11.6892 0.0000 0.0000 232.1658 -984.6481 89.1161 ENERGY: 3860 160.5972 326.2733 303.0675 16.6703 -2036.9779 7.2288 0.0000 0.0000 238.2894 -984.8514 91.4666 ENERGY: 3870 157.9500 329.3017 296.9833 16.3341 -2030.2837 -0.5135 0.0000 0.0000 245.2809 -984.9473 94.1503 ENERGY: 3880 166.4054 324.6876 295.5514 12.1365 -2019.6877 -4.6621 0.0000 0.0000 240.6951 -984.8736 92.3900 ENERGY: 3890 164.5344 338.9363 295.0104 12.1787 -2017.3642 -10.2280 0.0000 0.0000 232.1130 -984.8194 89.0958 TIMING: 3900 CPU: 96.2226, 0.022837/step Wall: 96.2226, 0.022837/step, 0.00697798 hours remaining, 49023 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3900 169.9294 324.4903 296.7701 13.4794 -2016.8636 -9.7060 0.0000 0.0000 236.9217 -984.9787 90.9416 ENERGY: 3910 155.6447 345.6134 300.5875 15.5708 -2025.4544 -16.4391 0.0000 0.0000 239.4890 -984.9882 91.9270 ENERGY: 3920 157.3310 348.4515 304.0639 18.6764 -2022.6707 -17.5704 0.0000 0.0000 227.0074 -984.7108 87.1360 ENERGY: 3930 168.6659 329.5529 299.7229 15.1271 -2026.8942 -4.5876 0.0000 0.0000 233.6949 -984.7182 89.7030 ENERGY: 3940 160.1210 324.1313 299.8699 13.0931 -2017.5739 2.8671 0.0000 0.0000 232.6204 -984.8711 89.2906 ENERGY: 3950 161.7321 323.7504 299.0261 13.4440 -2020.0864 6.5527 0.0000 0.0000 230.6267 -984.9545 88.5253 ENERGY: 3960 161.5093 326.7626 293.6222 16.3434 -2022.8238 -1.9279 0.0000 0.0000 241.6105 -984.9037 92.7414 ENERGY: 3970 155.4494 321.9671 288.3840 17.2885 -2013.5877 9.1132 0.0000 0.0000 236.5608 -984.8248 90.8031 ENERGY: 3980 151.4801 335.3838 290.0598 13.0047 -2016.8355 4.4283 0.0000 0.0000 237.5049 -984.9738 91.1655 ENERGY: 3990 174.9790 333.2432 291.8765 15.6503 -2030.6643 -1.2215 0.0000 0.0000 231.0792 -985.0576 88.6990 REASSIGNING VELOCITIES AT STEP 4000 TO 125 KELVIN. TIMING: 4000 CPU: 98.5088, 0.0228621/step Wall: 98.5088, 0.0228621/step, 0.00635057 hours remaining, 49031 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4000 155.7628 339.4276 290.3616 14.5887 -2036.0643 9.4213 0.0000 0.0000 329.9710 -896.5313 126.6582 WRITING COORDINATES TO DCD FILE AT STEP 4000 ENERGY: 4010 190.1512 345.4630 301.1154 17.6266 -2025.1332 10.0343 0.0000 0.0000 265.5610 -895.1819 101.9347 ENERGY: 4020 181.6665 358.2653 298.3784 14.9758 -2030.6334 10.9001 0.0000 0.0000 271.8105 -894.6367 104.3335 ENERGY: 4030 179.3575 349.1684 295.5979 18.3753 -2012.7803 3.5058 0.0000 0.0000 271.6692 -895.1062 104.2793 ENERGY: 4040 179.1790 329.8349 298.8974 16.2495 -1999.8994 -0.0721 0.0000 0.0000 280.1374 -895.6735 107.5298 ENERGY: 4050 176.4498 344.2290 301.7529 16.8947 -2019.3185 -0.1003 0.0000 0.0000 284.7035 -895.3889 109.2825 ENERGY: 4060 180.8768 341.4056 304.7710 17.1702 -2026.4585 3.8093 0.0000 0.0000 283.5736 -894.8520 108.8488 ENERGY: 4070 179.1264 358.8627 304.3480 16.6754 -2035.5628 4.8139 0.0000 0.0000 276.8373 -894.8991 106.2631 ENERGY: 4080 171.6719 371.4614 306.0381 18.4422 -2048.4172 5.3811 0.0000 0.0000 280.1416 -895.2809 107.5314 ENERGY: 4090 185.8006 357.5171 305.5594 18.5323 -2053.8508 4.1697 0.0000 0.0000 286.9236 -895.3480 110.1347 TIMING: 4100 CPU: 100.9, 0.0239165/step Wall: 100.9, 0.0239165/step, 0.00597913 hours remaining, 49071 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4100 194.3448 347.8987 304.1533 19.6210 -2036.0596 1.8284 0.0000 0.0000 273.1464 -895.0670 104.8463 ENERGY: 4110 190.1895 368.5142 294.3890 11.5535 -2033.0294 -3.2506 0.0000 0.0000 276.7946 -894.8391 106.2467 ENERGY: 4120 197.4910 346.6139 296.4881 17.3116 -2028.1171 -1.6432 0.0000 0.0000 277.1500 -894.7056 106.3831 ENERGY: 4130 194.7223 352.4065 293.4701 18.3592 -2034.8290 -3.7466 0.0000 0.0000 284.7990 -894.8184 109.3191 ENERGY: 4140 180.0154 346.3372 294.2029 20.8274 -2025.4128 5.7971 0.0000 0.0000 283.2131 -895.0198 108.7104 ENERGY: 4150 177.9734 363.9269 297.8716 16.8092 -2029.5809 -4.1736 0.0000 0.0000 282.2322 -894.9411 108.3339 ENERGY: 4160 186.9016 360.6208 303.5103 15.2329 -2042.1172 8.6352 0.0000 0.0000 272.6619 -894.5543 104.6603 ENERGY: 4170 193.8165 364.4826 305.4268 16.7649 -2045.3984 2.5839 0.0000 0.0000 267.8957 -894.4281 102.8308 ENERGY: 4180 184.2851 347.0887 301.9748 19.7842 -2042.7658 11.4218 0.0000 0.0000 283.4297 -894.7816 108.7935 ENERGY: 4190 185.4515 353.1660 296.8901 17.7080 -2037.3570 6.2453 0.0000 0.0000 282.9797 -894.9164 108.6208 Info: Load balance cycle 3 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 5=1.07 dCurOverload=1.06776 max=2.2376 avg=2.09561 Info: Refinement at overLoad=1.02 Info: min = 2.05663 processor 3 Info: max = 2.12452 processor 1 Info: total = 8.38245 average = 2.09561 TIMING: 4200 CPU: 103.267, 0.0236622/step Wall: 103.267, 0.0236623/step, 0.00525828 hours remaining, 49087 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4200 177.2772 344.6032 292.9803 14.7828 -2030.5270 19.6710 0.0000 0.0000 286.3244 -894.8881 109.9046 ENERGY: 4210 173.6974 351.2175 300.0872 14.5342 -2045.4991 22.7780 0.0000 0.0000 288.1209 -895.0638 110.5942 ENERGY: 4220 171.4802 345.6874 296.0833 20.0336 -2035.8678 21.9012 0.0000 0.0000 285.4737 -895.2085 109.5781 ENERGY: 4230 167.3770 346.7782 293.6464 16.6478 -2026.3884 16.4892 0.0000 0.0000 290.3357 -895.1140 111.4444 ENERGY: 4240 168.1882 363.1763 303.9964 18.3962 -2035.8358 11.2511 0.0000 0.0000 276.0130 -894.8147 105.9466 ENERGY: 4250 179.1333 345.7863 302.5506 17.0582 -2042.4079 12.9149 0.0000 0.0000 289.8975 -895.0671 111.2762 ENERGY: 4260 169.5230 356.3236 296.1329 16.6983 -2033.0103 20.5445 0.0000 0.0000 278.6890 -895.0991 106.9738 ENERGY: 4270 170.4697 344.2664 294.5558 19.6162 -2023.7090 22.5246 0.0000 0.0000 277.3617 -894.9145 106.4643 ENERGY: 4280 179.8539 355.7602 291.7025 19.2240 -2041.2866 9.9849 0.0000 0.0000 289.8431 -894.9180 111.2553 ENERGY: 4290 171.6482 333.8943 295.4776 19.2804 -2028.9143 24.8281 0.0000 0.0000 288.6787 -895.1069 110.8084 TIMING: 4300 CPU: 105.545, 0.0227874/step Wall: 105.545, 0.0227874/step, 0.00443088 hours remaining, 49095 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4300 159.0843 330.7196 294.9702 19.6183 -2014.4513 18.8211 0.0000 0.0000 295.7917 -895.4461 113.5386 ENERGY: 4310 181.4689 330.0410 296.6054 19.2029 -2027.9983 19.7210 0.0000 0.0000 285.6809 -895.2782 109.6576 ENERGY: 4320 184.0184 344.7601 300.6880 18.1036 -2040.7380 15.9906 0.0000 0.0000 282.1904 -894.9870 108.3178 ENERGY: 4330 173.1599 339.5605 301.3651 18.2708 -2038.8491 21.6913 0.0000 0.0000 289.8215 -894.9800 111.2470 ENERGY: 4340 167.5529 336.5156 300.0133 19.2725 -2037.2237 31.6733 0.0000 0.0000 286.9143 -895.2820 110.1311 ENERGY: 4350 178.1407 339.8346 294.0382 20.1937 -2034.5074 18.7000 0.0000 0.0000 288.1421 -895.4580 110.6024 ENERGY: 4360 179.4265 344.1752 293.1085 16.8749 -2019.9470 5.1769 0.0000 0.0000 286.0221 -895.1629 109.7886 ENERGY: 4370 176.3789 350.5606 296.6498 20.4939 -2032.4175 8.2896 0.0000 0.0000 285.0700 -894.9747 109.4232 ENERGY: 4380 173.9474 361.4765 297.3377 18.6924 -2046.6365 13.4641 0.0000 0.0000 286.5853 -895.1330 110.0048 ENERGY: 4390 181.3512 355.5249 291.5320 17.7566 -2043.9949 16.6288 0.0000 0.0000 285.9694 -895.2322 109.7684 TIMING: 4400 CPU: 107.846, 0.0230069/step Wall: 107.846, 0.023007/step, 0.00383449 hours remaining, 49103 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4400 172.9348 355.1003 295.8871 19.9562 -2033.7030 8.6188 0.0000 0.0000 285.9628 -895.2430 109.7658 ENERGY: 4410 174.4909 356.8600 302.5838 21.1733 -2047.1403 13.8849 0.0000 0.0000 282.8481 -895.2993 108.5703 ENERGY: 4420 186.8063 347.9924 300.5566 19.0382 -2051.3828 20.0471 0.0000 0.0000 281.7098 -895.2324 108.1334 ENERGY: 4430 170.9366 352.5825 300.4676 20.2696 -2040.2570 24.7569 0.0000 0.0000 276.1170 -895.1268 105.9866 ENERGY: 4440 181.0594 346.4588 300.1068 17.6239 -2029.5351 7.1625 0.0000 0.0000 281.8590 -895.2647 108.1906 ENERGY: 4450 179.3564 360.9088 303.3404 19.1831 -2037.2069 -3.3554 0.0000 0.0000 282.5466 -895.2270 108.4546 ENERGY: 4460 169.8041 359.2063 306.5322 16.9375 -2027.4294 -1.1961 0.0000 0.0000 281.0336 -895.1118 107.8738 ENERGY: 4470 183.6237 351.0723 308.0956 19.7374 -2035.4761 7.4729 0.0000 0.0000 270.4911 -894.9831 103.8271 ENERGY: 4480 202.8364 366.3520 305.0369 18.0517 -2048.3045 -13.5916 0.0000 0.0000 274.6653 -894.9537 105.4294 ENERGY: 4490 186.7351 363.3110 310.8356 20.2293 -2051.1720 1.4622 0.0000 0.0000 273.6459 -894.9529 105.0381 TIMING: 4500 CPU: 110.141, 0.0229506/step Wall: 110.141, 0.0229506/step, 0.00318758 hours remaining, 49119 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4500 178.3045 358.4690 313.0970 15.3417 -2045.2899 -3.2712 0.0000 0.0000 288.2191 -895.1298 110.6319 ENERGY: 4510 187.8243 350.1547 311.7516 15.6202 -2046.5316 3.3628 0.0000 0.0000 282.5863 -895.2317 108.4698 ENERGY: 4520 180.4445 359.2648 307.9134 16.7090 -2038.0538 4.6028 0.0000 0.0000 274.0404 -895.0789 105.1895 ENERGY: 4530 170.1470 377.7838 303.1469 17.3903 -2038.0934 0.9305 0.0000 0.0000 273.7784 -894.9164 105.0889 ENERGY: 4540 188.8302 345.0849 303.5314 18.1519 -2051.3224 18.2345 0.0000 0.0000 282.5360 -894.9534 108.4505 ENERGY: 4550 182.5762 352.7591 305.3920 14.6276 -2052.8260 20.0575 0.0000 0.0000 282.3035 -895.1102 108.3612 ENERGY: 4560 178.5472 362.0323 310.9376 16.8140 -2057.5372 16.2683 0.0000 0.0000 277.7358 -895.2020 106.6080 ENERGY: 4570 177.4842 373.8796 305.8027 20.4317 -2071.1658 21.6625 0.0000 0.0000 276.8552 -895.0499 106.2699 ENERGY: 4580 180.9111 360.9590 305.1178 18.7838 -2064.3495 32.3868 0.0000 0.0000 271.3531 -894.8379 104.1580 ENERGY: 4590 178.5169 346.6190 305.3056 16.5216 -2053.7257 30.0960 0.0000 0.0000 281.8192 -894.8474 108.1753 TIMING: 4600 CPU: 112.396, 0.0225532/step Wall: 112.396, 0.0225532/step, 0.00250592 hours remaining, 49119 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4600 182.6596 360.1231 303.2616 14.9764 -2044.0350 8.9156 0.0000 0.0000 279.2512 -894.8474 107.1896 ENERGY: 4610 176.8047 344.6898 301.8885 18.2840 -2028.8391 3.2211 0.0000 0.0000 289.0427 -894.9082 110.9481 ENERGY: 4620 185.9301 341.2150 301.9558 18.1349 -2019.6722 -7.8444 0.0000 0.0000 285.4517 -894.8291 109.5697 ENERGY: 4630 191.8996 347.7855 302.0908 16.5830 -2029.9862 -6.9441 0.0000 0.0000 283.8262 -894.7451 108.9457 ENERGY: 4640 185.6335 366.0741 297.7416 16.4467 -2039.0924 -8.3285 0.0000 0.0000 286.6835 -894.8415 110.0425 ENERGY: 4650 185.5200 367.5358 297.5710 18.6631 -2036.8046 -4.5392 0.0000 0.0000 277.0794 -894.9746 106.3560 ENERGY: 4660 192.1889 353.1609 301.9605 18.1607 -2038.9903 -2.7436 0.0000 0.0000 281.2664 -894.9964 107.9631 ENERGY: 4670 192.6233 351.8154 303.4204 17.1006 -2042.7080 -3.0272 0.0000 0.0000 285.9141 -894.8614 109.7471 ENERGY: 4680 183.7947 351.7108 303.5515 18.3231 -2032.7101 2.1648 0.0000 0.0000 278.3793 -894.7860 106.8549 ENERGY: 4690 180.4243 347.4742 302.9749 19.0714 -2026.9323 1.3265 0.0000 0.0000 280.6808 -894.9802 107.7384 TIMING: 4700 CPU: 114.663, 0.0226683/step Wall: 114.663, 0.0226683/step, 0.00188903 hours remaining, 49135 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4700 171.7570 341.3825 306.8009 17.4841 -2033.5454 11.3586 0.0000 0.0000 289.5658 -895.1964 111.1488 ENERGY: 4710 178.4599 342.1340 308.5201 18.1828 -2034.0913 9.5415 0.0000 0.0000 282.1012 -895.1518 108.2836 ENERGY: 4720 176.8840 344.9308 306.3169 20.1094 -2033.6780 12.8006 0.0000 0.0000 277.5615 -895.0748 106.5410 ENERGY: 4730 179.9298 340.4209 302.1631 17.3145 -2031.6728 14.4958 0.0000 0.0000 282.2155 -895.1334 108.3274 ENERGY: 4740 178.4753 352.7939 299.2819 18.5726 -2038.4851 2.8010 0.0000 0.0000 291.4084 -895.1521 111.8561 ENERGY: 4750 183.2581 362.2992 300.6505 16.3808 -2040.9776 7.2537 0.0000 0.0000 276.2020 -894.9334 106.0192 ENERGY: 4760 185.5380 365.5360 298.5568 16.6060 -2045.6394 6.9219 0.0000 0.0000 277.6088 -894.8719 106.5592 ENERGY: 4770 189.3447 346.1532 295.9610 14.1328 -2032.3306 7.8155 0.0000 0.0000 283.9170 -895.0064 108.9806 ENERGY: 4780 173.3683 355.4338 292.6392 18.0048 -2026.9771 8.8053 0.0000 0.0000 283.6503 -895.0753 108.8782 ENERGY: 4790 172.0084 364.7425 296.9465 20.8159 -2034.3011 3.9359 0.0000 0.0000 280.8133 -895.0386 107.7892 TIMING: 4800 CPU: 116.909, 0.0224537/step Wall: 116.909, 0.0224537/step, 0.00124743 hours remaining, 49151 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4800 174.2641 342.9807 296.5407 16.3825 -2032.8407 19.1050 0.0000 0.0000 288.3207 -895.2469 110.6709 ENERGY: 4810 160.2710 351.8359 300.5180 15.2865 -2032.7521 23.1015 0.0000 0.0000 286.3186 -895.4205 109.9024 ENERGY: 4820 163.4892 336.4603 299.3794 20.9920 -2033.8844 26.4639 0.0000 0.0000 291.7676 -895.3320 111.9940 ENERGY: 4830 176.4239 358.7833 298.2941 19.6763 -2043.8149 11.9672 0.0000 0.0000 283.6729 -894.9973 108.8869 ENERGY: 4840 186.8513 332.6631 296.3033 13.8471 -2029.1606 16.6700 0.0000 0.0000 287.7400 -895.0860 110.4480 ENERGY: 4850 174.0462 355.3017 294.0575 17.4050 -2027.4038 5.0013 0.0000 0.0000 286.2997 -895.2924 109.8952 ENERGY: 4860 174.6014 374.7427 292.8204 17.6410 -2041.2731 -1.3129 0.0000 0.0000 287.4798 -895.3007 110.3481 ENERGY: 4870 174.7887 365.5019 301.0611 17.2177 -2034.8652 -3.5530 0.0000 0.0000 284.6426 -895.2062 109.2591 ENERGY: 4880 183.1489 345.2605 306.6783 17.2260 -2025.4767 -4.0389 0.0000 0.0000 282.0512 -895.1507 108.2644 ENERGY: 4890 184.4215 343.2284 306.2162 16.6197 -2041.8302 8.1987 0.0000 0.0000 287.8655 -895.2803 110.4962 TIMING: 4900 CPU: 119.198, 0.0228954/step Wall: 119.198, 0.0228954/step, 0.000635984 hours remaining, 49167 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4900 173.8537 368.7502 304.6039 16.3855 -2045.3416 8.7004 0.0000 0.0000 277.8051 -895.2428 106.6345 ENERGY: 4910 173.5839 366.1038 301.1221 19.6558 -2035.1439 4.3200 0.0000 0.0000 275.2601 -895.0981 105.6577 ENERGY: 4920 181.6894 343.3945 298.5212 20.2154 -2032.8683 10.5778 0.0000 0.0000 283.4542 -895.0159 108.8029 ENERGY: 4930 185.7771 353.0780 296.6705 17.3064 -2039.9774 18.7680 0.0000 0.0000 273.5106 -894.8668 104.9861 ENERGY: 4940 173.5271 356.7876 294.3434 17.7077 -2028.8456 7.5929 0.0000 0.0000 283.8697 -895.0172 108.9624 ENERGY: 4950 178.2191 358.6422 297.6067 17.9567 -2036.4982 3.4344 0.0000 0.0000 285.5883 -895.0507 109.6221 ENERGY: 4960 183.7218 367.6609 298.5445 15.8731 -2048.6118 12.3937 0.0000 0.0000 275.4645 -894.9534 105.7361 ENERGY: 4970 183.9677 358.6417 299.6475 17.8556 -2048.5741 14.9819 0.0000 0.0000 278.5901 -894.8897 106.9359 ENERGY: 4980 174.5693 375.5008 298.4305 16.9560 -2044.7217 7.5672 0.0000 0.0000 277.0133 -894.6846 106.3306 ENERGY: 4990 184.1030 357.4036 303.2390 14.2185 -2035.5587 7.3047 0.0000 0.0000 274.5388 -894.7511 105.3808 REASSIGNING VELOCITIES AT STEP 5000 TO 150 KELVIN. TIMING: 5000 CPU: 121.495, 0.022969/step Wall: 121.495, 0.022969/step, 0 hours remaining, 49167 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 5000 180.5880 349.2814 300.9146 13.4779 -2028.0843 -1.6536 0.0000 0.0000 405.1591 -780.3169 155.5189 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: 121.548828 CPUTime: 121.548874 Memory: 49167 kB