Started VMI on node cn240(3)Info: Removing unused proxy 4 on Pe(7). 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 cn239(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 8 cn239 jphillip Info: Running on 8 processors. Info: 48407 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 48615 kB of memory in use. Info: Entering startup phase 1 with 48615 kB of memory in use. Info: Entering startup phase 2 with 49383 kB of memory in use. Info: Entering startup phase 3 with 49383 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 49383 kB of memory in use. Info: Entering startup phase 5 with 49383 kB of memory in use. Info: Entering startup phase 6 with 49383 kB of memory in use. Info: Entering startup phase 7 with 49383 kB of memory in use. Warning: NONZERO IMPRECISION IN COULOMB TABLE: 3.30872e-24 0 Info: Entering startup phase 8 with 49383 kB of memory in use. Info: Finished startup with 49687 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=1.19978 max=1.23149 avg=1.02643 Info: Refinement at overLoad=1.02 Info: min = 0.990184 processor 0 Info: max = 1.0442 processor 7 Info: total = 8.21142 average = 1.02643 Alg7 finish time: 0.000687. Info: Initial time: 8 CPUs 0.0197214 s/step 0.228257 days/ns 49687 kB memory TIMING: 100 CPU: 8.02128, 0.0197929/step Wall: 8.02128, 0.0197929/step, 0.0269404 hours remaining, 49687 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 9=1.11 dCurOverload=1.10315 max=1.21436 avg=1.10081 Info: Refinement at overLoad=1.02 Info: min = 1.05701 processor 0 Info: max = 1.12175 processor 2 Info: total = 8.8065 average = 1.10081 TIMING: 200 CPU: 9.32356, 0.0130228/step Wall: 9.32356, 0.0130228/step, 0.0173638 hours remaining, 49687 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: 8 CPUs 0.0128136 s/step 0.148305 days/ns 49687 kB memory TIMING: 300 CPU: 10.605, 0.0128148/step Wall: 10.605, 0.0128148/step, 0.0167304 hours remaining, 49687 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: 11.9096, 0.0130451/step Wall: 11.9096, 0.0130451/step, 0.0166688 hours remaining, 49687 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: 8 CPUs 0.0130307 s/step 0.150818 days/ns 49687 kB memory TIMING: 500 CPU: 13.2127, 0.0130319/step Wall: 13.2127, 0.0130319/step, 0.0162898 hours remaining, 49687 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: 14.5219, 0.0130918/step Wall: 14.5219, 0.0130918/step, 0.016001 hours remaining, 49687 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: 15.8341, 0.0131222/step Wall: 15.8341, 0.0131222/step, 0.0156738 hours remaining, 49687 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: 17.1328, 0.0129862/step Wall: 17.1328, 0.0129862/step, 0.0151506 hours remaining, 49687 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: 18.4371, 0.0130429/step Wall: 18.4371, 0.0130429/step, 0.0148544 hours remaining, 49687 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 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 1000 REASSIGNING VELOCITIES AT STEP 1000 TO 50 KELVIN. TIMING: 1000 CPU: 19.7357, 0.012986/step Wall: 19.7357, 0.012986/step, 0.0144289 hours remaining, 49687 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 ENERGY: 1010 112.3887 269.8206 281.9530 11.9323 -1935.2368 8.4655 0.0000 0.0000 89.7419 -1160.9348 34.4471 ENERGY: 1020 122.8523 271.9346 281.0953 9.8551 -1941.2862 9.1144 0.0000 0.0000 86.0361 -1160.3983 33.0247 ENERGY: 1030 125.4605 269.7468 284.3622 11.9249 -1949.0567 11.4229 0.0000 0.0000 85.5819 -1160.5574 32.8503 ENERGY: 1040 115.5677 271.2297 283.8146 11.3591 -1950.4882 17.0675 0.0000 0.0000 90.5124 -1160.9372 34.7429 ENERGY: 1050 112.2412 273.0854 281.9458 9.6333 -1943.1291 11.1084 0.0000 0.0000 94.2585 -1160.8564 36.1808 ENERGY: 1060 118.1656 267.2795 283.2945 11.3936 -1941.7137 9.8489 0.0000 0.0000 91.2242 -1160.5074 35.0161 ENERGY: 1070 117.6407 268.9833 282.8983 11.1455 -1933.6906 0.2254 0.0000 0.0000 92.2747 -1160.5227 35.4193 ENERGY: 1080 117.7875 263.5530 280.4297 11.8626 -1926.4712 -1.2083 0.0000 0.0000 93.2758 -1160.7708 35.8036 ENERGY: 1090 116.2978 266.2634 280.1456 9.9781 -1920.8283 -6.0580 0.0000 0.0000 93.4293 -1160.7721 35.8625 TIMING: 1100 CPU: 21.0277, 0.0129199/step Wall: 21.0277, 0.0129199/step, 0.0139966 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1100 120.6745 265.6764 282.3688 8.8698 -1924.5981 -4.4910 0.0000 0.0000 91.0010 -1160.4987 34.9304 ENERGY: 1110 119.8296 267.9987 283.7065 10.6275 -1928.1546 -4.1048 0.0000 0.0000 89.7337 -1160.3634 34.4440 ENERGY: 1120 121.9663 269.7174 282.0519 11.3461 -1930.1317 -7.1467 0.0000 0.0000 91.7365 -1160.4602 35.2127 ENERGY: 1130 119.3111 268.7289 280.0595 10.5397 -1931.4829 0.3111 0.0000 0.0000 91.9901 -1160.5424 35.3101 ENERGY: 1140 122.9345 271.3033 281.4434 9.9027 -1932.8116 -8.9226 0.0000 0.0000 95.5767 -1160.5736 36.6868 ENERGY: 1150 123.4633 268.4495 284.1404 11.8198 -1935.3444 -7.1985 0.0000 0.0000 94.1317 -1160.5382 36.1321 ENERGY: 1160 123.3820 265.7338 282.8544 11.9243 -1933.1864 -4.1571 0.0000 0.0000 92.9606 -1160.4885 35.6826 ENERGY: 1170 119.1263 268.7368 278.8092 10.3901 -1926.5644 -3.9073 0.0000 0.0000 92.9929 -1160.4163 35.6950 ENERGY: 1180 119.0171 267.2392 279.6849 11.4866 -1925.4119 -3.7456 0.0000 0.0000 91.3740 -1160.3558 35.0736 ENERGY: 1190 121.2190 263.5477 281.0578 10.9403 -1923.8971 -5.8011 0.0000 0.0000 92.5256 -1160.4080 35.5156 TIMING: 1200 CPU: 22.3427, 0.0131504/step Wall: 22.3427, 0.0131504/step, 0.013881 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1200 121.5425 257.6348 281.2995 10.5760 -1917.5305 -8.1121 0.0000 0.0000 94.0840 -1160.5058 36.1138 ENERGY: 1210 114.8084 260.1945 279.2429 9.7847 -1917.7450 -2.3241 0.0000 0.0000 95.4474 -1160.5911 36.6372 ENERGY: 1220 114.6006 263.5304 276.0456 10.8677 -1916.4650 -3.0845 0.0000 0.0000 93.9670 -1160.5382 36.0689 ENERGY: 1230 122.1768 271.2168 275.8375 10.4537 -1925.1020 -5.1723 0.0000 0.0000 90.2036 -1160.3859 34.6244 ENERGY: 1240 122.0451 260.5251 277.5700 10.1104 -1927.8231 5.2439 0.0000 0.0000 91.9032 -1160.4253 35.2767 ENERGY: 1250 118.0229 269.6992 279.0036 11.7826 -1936.1566 1.2738 0.0000 0.0000 95.7462 -1160.6282 36.7519 ENERGY: 1260 117.4549 269.2244 275.4722 11.1883 -1931.8446 2.7389 0.0000 0.0000 95.1215 -1160.6444 36.5121 ENERGY: 1270 114.2794 269.1589 276.1056 10.3116 -1928.1575 4.1487 0.0000 0.0000 93.6912 -1160.4621 35.9631 ENERGY: 1280 114.1178 273.0534 277.4702 11.2005 -1930.5042 -0.5536 0.0000 0.0000 94.7419 -1160.4741 36.3664 ENERGY: 1290 113.0535 275.0879 277.4485 12.9275 -1939.2037 3.4649 0.0000 0.0000 96.4784 -1160.7429 37.0329 TIMING: 1300 CPU: 23.6455, 0.0130284/step Wall: 23.6455, 0.0130284/step, 0.0133903 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1300 113.4517 266.5997 277.6242 11.2032 -1928.0973 -1.7708 0.0000 0.0000 100.1220 -1160.8673 38.4315 ENERGY: 1310 118.6276 269.2447 276.9994 10.6318 -1931.6596 2.2314 0.0000 0.0000 93.3433 -1160.5814 35.8295 ENERGY: 1320 124.5310 271.0842 277.7025 10.7714 -1931.0578 -6.2815 0.0000 0.0000 92.8686 -1160.3815 35.6473 ENERGY: 1330 115.9055 273.1003 278.0640 11.0681 -1927.5659 -6.6369 0.0000 0.0000 95.4816 -1160.5832 36.6503 ENERGY: 1340 121.8532 266.3338 278.9525 10.4745 -1928.9279 -9.3593 0.0000 0.0000 99.8305 -1160.8427 38.3196 ENERGY: 1350 118.6163 277.7184 276.2913 10.4175 -1928.1343 -13.5259 0.0000 0.0000 97.8673 -1160.7494 37.5660 ENERGY: 1360 122.5903 275.6586 275.7774 11.8699 -1926.8320 -10.9296 0.0000 0.0000 91.3132 -1160.5521 35.0503 ENERGY: 1370 115.8090 273.8705 277.1210 12.0230 -1924.6213 -8.5787 0.0000 0.0000 93.7497 -1160.6269 35.9855 ENERGY: 1380 121.7742 276.0929 278.5619 11.3406 -1930.0288 -11.8710 0.0000 0.0000 93.4231 -1160.7071 35.8601 ENERGY: 1390 117.8563 278.4379 278.0551 10.0708 -1927.8343 -9.5787 0.0000 0.0000 92.3942 -1160.5988 35.4652 TIMING: 1400 CPU: 24.9541, 0.0130857/step Wall: 24.9541, 0.0130857/step, 0.0130857 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1400 114.5425 267.3962 278.9621 11.3270 -1921.2148 -6.5640 0.0000 0.0000 95.0375 -1160.5136 36.4798 ENERGY: 1410 115.5026 274.1558 280.2702 11.2360 -1930.7056 -5.6032 0.0000 0.0000 94.5442 -1160.6000 36.2905 ENERGY: 1420 121.3007 263.2859 278.7604 10.7722 -1924.8813 -4.9375 0.0000 0.0000 95.0050 -1160.6946 36.4674 ENERGY: 1430 114.8535 268.4679 280.3118 10.9120 -1920.8427 -4.2152 0.0000 0.0000 89.9368 -1160.5758 34.5219 ENERGY: 1440 120.1208 264.0593 281.4946 11.3648 -1929.5806 -0.4452 0.0000 0.0000 92.4695 -1160.5169 35.4941 ENERGY: 1450 116.9394 279.3091 278.9707 11.2756 -1930.8909 -8.3949 0.0000 0.0000 92.2105 -1160.5805 35.3947 ENERGY: 1460 112.1136 270.4495 274.5325 10.1243 -1917.9648 -8.1113 0.0000 0.0000 98.2198 -1160.6364 37.7013 ENERGY: 1470 113.9880 275.6598 273.9345 10.5388 -1918.3704 -11.5055 0.0000 0.0000 95.2772 -1160.4776 36.5718 ENERGY: 1480 122.7151 275.8044 275.1798 11.8177 -1921.0959 -18.0406 0.0000 0.0000 93.2390 -1160.3806 35.7895 ENERGY: 1490 118.3457 268.2335 274.9485 10.2751 -1910.9834 -18.5763 0.0000 0.0000 97.2206 -1160.5363 37.3178 TIMING: 1500 CPU: 26.2657, 0.013116/step Wall: 26.2657, 0.013116/step, 0.0127517 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1500 118.8790 266.4972 275.4924 10.1526 -1910.0375 -17.8033 0.0000 0.0000 96.1296 -1160.6901 36.8990 ENERGY: 1510 117.2427 267.0330 274.0536 9.9229 -1918.5910 -9.1637 0.0000 0.0000 98.8371 -1160.6654 37.9383 ENERGY: 1520 118.9500 275.1616 275.5056 10.6225 -1921.4991 -14.1875 0.0000 0.0000 94.9874 -1160.4595 36.4606 ENERGY: 1530 116.9620 265.1771 278.9579 11.2783 -1916.9177 -10.6914 0.0000 0.0000 94.8523 -1160.3815 36.4087 ENERGY: 1540 124.9217 266.7875 278.4690 9.9256 -1923.7937 -12.7482 0.0000 0.0000 95.9538 -1160.4843 36.8316 ENERGY: 1550 123.2537 263.7964 278.1888 9.3847 -1927.3865 -5.8288 0.0000 0.0000 97.9523 -1160.6395 37.5987 ENERGY: 1560 111.7774 282.1309 278.5710 9.3274 -1931.2159 -8.2199 0.0000 0.0000 96.9960 -1160.6332 37.2316 ENERGY: 1570 117.9061 275.1912 280.0336 11.2428 -1938.6527 -3.5978 0.0000 0.0000 97.3600 -1160.5168 37.3713 ENERGY: 1580 125.0975 271.3294 278.8788 11.3347 -1934.1281 -9.5153 0.0000 0.0000 96.4703 -1160.5328 37.0298 ENERGY: 1590 116.5202 266.7612 274.0769 10.0766 -1927.1197 -3.4769 0.0000 0.0000 102.4551 -1160.7066 39.3271 TIMING: 1600 CPU: 27.5718, 0.0130609/step Wall: 27.5718, 0.0130609/step, 0.0123353 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1600 110.1026 274.7663 272.9308 9.2771 -1927.4284 -3.6280 0.0000 0.0000 103.2495 -1160.7302 39.6320 ENERGY: 1610 115.8546 268.7418 274.9375 10.3037 -1927.6367 -4.7185 0.0000 0.0000 101.9444 -1160.5733 39.1310 ENERGY: 1620 121.7986 264.8110 274.8852 11.4366 -1928.0818 -8.1935 0.0000 0.0000 102.8474 -1160.4965 39.4776 ENERGY: 1630 121.3565 270.7037 274.9781 10.1191 -1930.4572 -9.9606 0.0000 0.0000 102.6428 -1160.6176 39.3991 ENERGY: 1640 115.8934 277.0019 277.1594 9.4292 -1939.9496 -4.6769 0.0000 0.0000 104.4201 -1160.7224 40.0813 ENERGY: 1650 115.4321 273.4921 279.6000 9.9704 -1938.5537 -5.9261 0.0000 0.0000 105.3451 -1160.6401 40.4364 ENERGY: 1660 119.8699 271.4241 279.3926 12.4552 -1936.7070 -10.1820 0.0000 0.0000 103.2324 -1160.5147 39.6254 ENERGY: 1670 118.8156 268.5739 277.7621 10.2222 -1939.7597 -3.8854 0.0000 0.0000 107.6994 -1160.5719 41.3400 ENERGY: 1680 117.8014 272.4752 277.4533 8.7804 -1942.0346 -2.0970 0.0000 0.0000 107.0160 -1160.6053 41.0777 ENERGY: 1690 123.8925 272.6674 280.1670 9.7886 -1947.7096 -0.8514 0.0000 0.0000 101.5273 -1160.5180 38.9709 TIMING: 1700 CPU: 28.9357, 0.0136385/step Wall: 28.9357, 0.0136385/step, 0.012502 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1700 121.5322 278.7034 280.9153 10.2000 -1958.0141 2.5156 0.0000 0.0000 103.6130 -1160.5345 39.7715 ENERGY: 1710 117.5559 277.2739 277.3636 10.6555 -1957.2106 8.2423 0.0000 0.0000 105.4830 -1160.6363 40.4893 ENERGY: 1720 116.5253 278.1726 276.1666 9.6091 -1950.9060 4.8179 0.0000 0.0000 104.9683 -1160.6462 40.2917 ENERGY: 1730 116.4508 283.6282 274.2836 9.8776 -1950.7551 1.7234 0.0000 0.0000 104.2472 -1160.5443 40.0149 ENERGY: 1740 124.2281 281.2659 277.2956 10.5082 -1956.1569 -1.6380 0.0000 0.0000 103.9727 -1160.5244 39.9096 ENERGY: 1750 121.7842 282.0673 277.6007 9.8964 -1954.4585 -4.5971 0.0000 0.0000 107.0935 -1160.6134 41.1075 ENERGY: 1760 122.4144 280.4946 277.7554 10.0388 -1950.6013 -8.3289 0.0000 0.0000 107.5942 -1160.6327 41.2997 ENERGY: 1770 121.3912 285.4379 277.7938 9.8941 -1949.5550 -10.4078 0.0000 0.0000 104.8866 -1160.5592 40.2604 ENERGY: 1780 121.6960 283.7149 278.8007 10.6894 -1955.4245 -7.1150 0.0000 0.0000 107.0869 -1160.5517 41.1049 ENERGY: 1790 123.8097 280.9124 279.7136 11.2815 -1958.4112 -2.1996 0.0000 0.0000 104.3258 -1160.5678 40.0451 TIMING: 1800 CPU: 30.2942, 0.0135855/step Wall: 30.2942, 0.0135855/step, 0.012076 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1800 129.6854 280.9262 279.8836 10.8219 -1965.2153 -1.3412 0.0000 0.0000 104.6622 -1160.5770 40.1742 ENERGY: 1810 120.1978 279.5880 281.4736 10.9063 -1958.4306 -0.0234 0.0000 0.0000 105.7312 -1160.5571 40.5846 ENERGY: 1820 122.7140 270.8215 281.5807 10.4762 -1957.6840 2.2836 0.0000 0.0000 109.2731 -1160.5350 41.9441 ENERGY: 1830 123.9619 276.4274 282.4342 11.1381 -1962.3568 1.8596 0.0000 0.0000 106.0606 -1160.4750 40.7110 ENERGY: 1840 123.4303 275.7474 282.8841 10.6091 -1959.4163 1.8301 0.0000 0.0000 104.4149 -1160.5003 40.0793 ENERGY: 1850 121.5774 268.2148 281.0057 10.8718 -1956.2729 3.4986 0.0000 0.0000 110.4723 -1160.6323 42.4044 ENERGY: 1860 124.9551 280.2930 277.0065 10.6604 -1959.9827 -4.1156 0.0000 0.0000 110.5012 -1160.6822 42.4155 ENERGY: 1870 119.1483 283.2961 276.7693 10.8939 -1959.9868 -2.8214 0.0000 0.0000 112.1036 -1160.5970 43.0306 ENERGY: 1880 122.3771 275.2619 277.4556 10.2747 -1956.7733 1.8792 0.0000 0.0000 109.0422 -1160.4826 41.8555 ENERGY: 1890 124.9748 274.1520 278.0649 10.2061 -1959.5867 1.3371 0.0000 0.0000 110.2994 -1160.5523 42.3381 TIMING: 1900 CPU: 31.6705, 0.013763/step Wall: 31.6705, 0.013763/step, 0.0118515 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1900 121.7337 282.3788 281.1893 11.2703 -1970.4907 2.5366 0.0000 0.0000 110.7118 -1160.6703 42.4964 ENERGY: 1910 119.3279 284.1627 282.7957 11.2299 -1974.3919 6.8135 0.0000 0.0000 109.4195 -1160.6426 42.0003 ENERGY: 1920 121.4204 274.3975 284.1766 11.2409 -1974.2591 15.6377 0.0000 0.0000 106.8555 -1160.5304 41.0161 ENERGY: 1930 124.0393 270.0326 283.8596 10.8518 -1972.0873 10.2347 0.0000 0.0000 112.4571 -1160.6121 43.1663 ENERGY: 1940 116.0018 280.8374 284.0136 11.0411 -1976.0944 8.1089 0.0000 0.0000 115.3786 -1160.7131 44.2877 ENERGY: 1950 113.5656 280.1528 287.0429 12.5797 -1984.0773 15.4261 0.0000 0.0000 114.6274 -1160.6829 43.9993 ENERGY: 1960 119.0376 278.2719 288.3528 11.9390 -1986.1556 14.1304 0.0000 0.0000 113.8340 -1160.5898 43.6948 ENERGY: 1970 120.5769 278.1412 287.6579 11.6678 -1989.8045 15.5332 0.0000 0.0000 115.6782 -1160.5493 44.4027 ENERGY: 1980 114.8222 283.8627 285.8939 12.3390 -1987.9539 13.1545 0.0000 0.0000 117.3040 -1160.5776 45.0267 ENERGY: 1990 120.3238 277.5721 287.1480 11.7204 -1988.1518 14.7618 0.0000 0.0000 116.0142 -1160.6115 44.5317 REASSIGNING VELOCITIES AT STEP 2000 TO 75 KELVIN. TIMING: 2000 CPU: 33.0425, 0.01372/step Wall: 33.0425, 0.01372/step, 0.0114334 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2000 123.2464 278.1574 288.3860 12.0004 -1986.7241 5.6150 0.0000 0.0000 203.1147 -1076.2043 77.9649 WRITING COORDINATES TO DCD FILE AT STEP 2000 ENERGY: 2010 141.4117 301.8526 293.6131 13.0187 -1984.8356 8.0907 0.0000 0.0000 151.5536 -1075.2951 58.1733 ENERGY: 2020 136.6075 313.6639 291.0511 11.7071 -1985.9214 14.8290 0.0000 0.0000 143.4922 -1074.5704 55.0790 ENERGY: 2030 138.9032 304.7496 294.1333 15.1634 -1988.8516 11.4204 0.0000 0.0000 149.7197 -1074.7620 57.4694 ENERGY: 2040 135.0022 296.0822 294.7617 13.0914 -1982.6297 6.7719 0.0000 0.0000 161.5996 -1075.3205 62.0295 ENERGY: 2050 132.2096 302.2799 293.2062 13.0808 -1983.6445 12.0099 0.0000 0.0000 155.5823 -1075.2757 59.7198 ENERGY: 2060 135.4326 299.9286 294.0544 13.1351 -1985.1960 11.2115 0.0000 0.0000 156.5014 -1074.9324 60.0725 ENERGY: 2070 141.3911 295.6830 294.5919 12.0843 -1979.8135 8.7997 0.0000 0.0000 152.3707 -1074.8928 58.4870 ENERGY: 2080 133.0768 289.7491 294.8680 13.3305 -1972.8735 8.0072 0.0000 0.0000 158.6732 -1075.1685 60.9062 ENERGY: 2090 134.0416 303.2017 297.3091 14.4805 -1981.8741 1.9204 0.0000 0.0000 155.7675 -1075.1532 59.7908 TIMING: 2100 CPU: 34.3672, 0.0132473/step Wall: 34.3672, 0.0132473/step, 0.0106714 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2100 135.0664 302.2429 295.4018 13.5834 -1980.4486 3.3719 0.0000 0.0000 155.9016 -1074.8807 59.8423 ENERGY: 2110 140.0109 295.4787 290.0773 12.6485 -1972.9716 5.7343 0.0000 0.0000 154.3335 -1074.6885 59.2404 ENERGY: 2120 145.9734 291.1366 286.1849 12.9637 -1971.9058 6.2089 0.0000 0.0000 154.6869 -1074.7515 59.3760 ENERGY: 2130 139.8121 300.8139 283.3839 14.5210 -1972.6779 3.4902 0.0000 0.0000 155.7194 -1074.9375 59.7723 ENERGY: 2140 138.1104 297.5047 280.6515 13.4310 -1964.9938 0.9778 0.0000 0.0000 159.2899 -1075.0286 61.1429 ENERGY: 2150 134.9568 291.7655 282.4365 11.7105 -1962.1725 5.8055 0.0000 0.0000 160.5320 -1074.9656 61.6197 ENERGY: 2160 140.4145 299.3794 280.8461 11.9833 -1961.4549 -1.0065 0.0000 0.0000 155.0740 -1074.7641 59.5246 ENERGY: 2170 146.0834 299.3502 282.9453 12.5913 -1962.9976 -7.5297 0.0000 0.0000 154.9323 -1074.6247 59.4702 ENERGY: 2180 142.4692 294.3171 282.1829 14.2736 -1964.3786 -0.2939 0.0000 0.0000 156.8091 -1074.6205 60.1907 ENERGY: 2190 135.3502 292.6173 279.1955 12.8787 -1958.3895 7.2757 0.0000 0.0000 156.3929 -1074.6793 60.0309 TIMING: 2200 CPU: 35.7169, 0.0134961/step Wall: 35.7169, 0.0134961/step, 0.010497 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2200 140.1027 294.5321 278.6290 13.0269 -1964.2427 5.2550 0.0000 0.0000 157.8422 -1074.8547 60.5872 ENERGY: 2210 138.4299 290.2924 282.4522 13.2997 -1967.0835 0.6453 0.0000 0.0000 166.9742 -1074.9898 64.0925 ENERGY: 2220 136.1096 294.8022 285.5683 12.7683 -1970.1708 4.7152 0.0000 0.0000 161.3610 -1074.8462 61.9379 ENERGY: 2230 142.6903 293.4984 282.9299 13.0265 -1973.4671 7.3436 0.0000 0.0000 159.3097 -1074.6688 61.1505 ENERGY: 2240 145.4883 303.5662 280.0557 12.9745 -1974.5059 -2.6058 0.0000 0.0000 160.3378 -1074.6891 61.5451 ENERGY: 2250 147.1106 291.1428 279.9386 11.0946 -1966.9547 -5.6258 0.0000 0.0000 168.4123 -1074.8817 64.6445 ENERGY: 2260 136.3673 301.7038 280.7184 11.9996 -1961.4086 -3.4701 0.0000 0.0000 159.3203 -1074.7694 61.1546 ENERGY: 2270 134.6955 301.3543 279.0394 12.7239 -1954.4716 -5.1363 0.0000 0.0000 157.1571 -1074.6377 60.3242 ENERGY: 2280 138.7462 307.6095 275.9611 12.0348 -1961.2294 -8.8507 0.0000 0.0000 160.9508 -1074.7777 61.7804 ENERGY: 2290 135.0368 304.5800 276.1534 11.7369 -1965.8721 0.2901 0.0000 0.0000 163.0256 -1075.0493 62.5768 TIMING: 2300 CPU: 37.0555, 0.0133866/step Wall: 37.0555, 0.0133866/step, 0.01004 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2300 135.9097 297.7929 280.7058 13.1553 -1973.0203 4.5606 0.0000 0.0000 165.8142 -1075.0817 63.6472 ENERGY: 2310 145.0902 296.0226 282.6124 12.3620 -1975.6468 4.1111 0.0000 0.0000 160.7194 -1074.7291 61.6916 ENERGY: 2320 144.6217 292.3084 280.3285 10.5310 -1970.4317 11.4450 0.0000 0.0000 156.6572 -1074.5398 60.1323 ENERGY: 2330 142.7328 288.6325 281.6315 11.4360 -1973.8555 9.0799 0.0000 0.0000 165.6236 -1074.7192 63.5741 ENERGY: 2340 142.4683 290.2463 282.4496 13.9467 -1983.3467 13.2044 0.0000 0.0000 166.1632 -1074.8683 63.7812 ENERGY: 2350 134.7487 310.1742 283.0339 12.1195 -1984.7167 5.8560 0.0000 0.0000 163.8679 -1074.9165 62.9001 ENERGY: 2360 142.8098 293.0664 282.9388 10.7182 -1977.5576 9.1856 0.0000 0.0000 163.8967 -1074.9420 62.9112 ENERGY: 2370 145.5870 292.0147 285.3630 12.3144 -1974.0668 0.0326 0.0000 0.0000 163.8298 -1074.9253 62.8855 ENERGY: 2380 144.1421 291.1999 284.6024 12.1339 -1976.9305 6.7204 0.0000 0.0000 163.2884 -1074.8435 62.6777 ENERGY: 2390 141.7197 298.4278 282.1928 13.4659 -1977.8639 4.3049 0.0000 0.0000 162.9565 -1074.7964 62.5503 TIMING: 2400 CPU: 38.4006, 0.013451/step Wall: 38.4006, 0.013451/step, 0.00971458 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2400 137.3836 295.2074 279.5680 13.1408 -1981.4310 10.8932 0.0000 0.0000 170.3420 -1074.8960 65.3852 ENERGY: 2410 152.0690 281.7649 282.1514 12.2376 -1980.1807 12.7811 0.0000 0.0000 164.2766 -1074.9002 63.0570 ENERGY: 2420 145.2671 299.2611 288.6855 13.7332 -1992.3924 14.2240 0.0000 0.0000 156.3804 -1074.8411 60.0261 ENERGY: 2430 137.3014 296.1971 290.8594 13.5404 -1991.6026 19.3489 0.0000 0.0000 159.5006 -1074.8548 61.2238 ENERGY: 2440 143.6936 308.9593 282.4438 14.5376 -1993.2506 4.6148 0.0000 0.0000 164.0606 -1074.9410 62.9741 ENERGY: 2450 150.6110 295.5355 282.3581 12.8014 -1991.5824 7.4405 0.0000 0.0000 167.8444 -1074.9917 64.4265 ENERGY: 2460 136.0477 308.4712 285.6239 13.8982 -1993.0143 7.8636 0.0000 0.0000 166.2782 -1074.8315 63.8253 ENERGY: 2470 144.0510 303.4211 286.3357 13.5045 -1991.0819 3.1371 0.0000 0.0000 165.8899 -1074.7426 63.6763 ENERGY: 2480 147.5392 298.6405 283.9371 13.2213 -1982.3866 -3.6625 0.0000 0.0000 167.8425 -1074.8686 64.4258 ENERGY: 2490 140.1999 302.2769 284.0843 15.0700 -1978.9402 -7.9462 0.0000 0.0000 170.2019 -1075.0534 65.3314 TIMING: 2500 CPU: 39.7623, 0.0136172/step Wall: 39.7623, 0.0136173/step, 0.00945648 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2500 133.9615 303.6412 285.4274 15.7946 -1975.7945 -7.4945 0.0000 0.0000 169.3573 -1075.1069 65.0072 ENERGY: 2510 147.0389 291.5653 291.2291 11.8471 -1969.9613 -14.1724 0.0000 0.0000 167.4385 -1075.0148 64.2707 ENERGY: 2520 140.1682 296.9219 289.4614 11.1758 -1965.5347 -12.8354 0.0000 0.0000 165.7230 -1074.9197 63.6122 ENERGY: 2530 142.9424 293.7008 290.5844 12.5376 -1966.9497 -12.5901 0.0000 0.0000 164.8870 -1074.8876 63.2913 ENERGY: 2540 139.7868 299.2627 289.0852 13.9351 -1976.9853 -6.3525 0.0000 0.0000 166.3580 -1074.9101 63.8559 ENERGY: 2550 149.6426 288.5005 287.4762 12.2900 -1972.6079 -5.4073 0.0000 0.0000 165.1594 -1074.9465 63.3959 ENERGY: 2560 143.8156 289.2195 289.3269 9.8326 -1981.1221 4.0585 0.0000 0.0000 169.8206 -1075.0485 65.1850 ENERGY: 2570 144.2349 292.9622 286.4521 11.2019 -1981.4675 6.9827 0.0000 0.0000 164.6227 -1075.0109 63.1899 ENERGY: 2580 138.4980 298.2094 283.3901 14.2039 -1980.7592 8.3668 0.0000 0.0000 163.1127 -1074.9782 62.6103 ENERGY: 2590 139.5878 286.4945 279.9530 12.3549 -1983.3346 23.7636 0.0000 0.0000 166.1718 -1075.0090 63.7845 TIMING: 2600 CPU: 41.1155, 0.0135317/step Wall: 41.1155, 0.0135317/step, 0.00902114 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2600 131.3349 300.3452 281.8065 10.9899 -1976.2605 3.6832 0.0000 0.0000 173.0735 -1075.0274 66.4337 ENERGY: 2610 145.5449 287.7870 284.1393 12.0246 -1977.6210 3.4624 0.0000 0.0000 169.6993 -1074.9635 65.1385 ENERGY: 2620 134.6856 296.6959 283.5132 12.3055 -1963.0061 -9.8639 0.0000 0.0000 170.7616 -1074.9083 65.5463 ENERGY: 2630 149.1254 285.0723 281.5881 11.6698 -1961.5522 -9.7918 0.0000 0.0000 168.9879 -1074.9005 64.8654 ENERGY: 2640 140.5863 303.2456 276.8043 10.8843 -1964.5574 -11.4467 0.0000 0.0000 169.4208 -1075.0627 65.0316 ENERGY: 2650 142.3144 305.5598 277.6767 11.3353 -1966.1355 -16.7446 0.0000 0.0000 170.8952 -1075.0987 65.5975 ENERGY: 2660 144.6038 300.2014 279.0998 11.8660 -1970.3914 -5.6109 0.0000 0.0000 165.3420 -1074.8894 63.4660 ENERGY: 2670 144.3319 298.8090 276.0993 11.3080 -1964.3977 -6.9464 0.0000 0.0000 166.0262 -1074.7697 63.7286 ENERGY: 2680 135.2858 305.5789 275.7929 12.3707 -1963.7506 -7.0338 0.0000 0.0000 166.9650 -1074.7910 64.0889 ENERGY: 2690 142.3058 295.5454 275.9569 13.2584 -1966.7620 -2.9029 0.0000 0.0000 167.7524 -1074.8460 64.3912 TIMING: 2700 CPU: 42.51, 0.013945/step Wall: 42.51, 0.013945/step, 0.00890931 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2700 139.1545 281.8469 280.0444 11.2522 -1966.4624 8.7531 0.0000 0.0000 170.5009 -1074.9105 65.4462 ENERGY: 2710 140.8471 287.0395 280.9683 12.2321 -1973.8730 7.4796 0.0000 0.0000 170.3903 -1074.9161 65.4037 ENERGY: 2720 145.7499 282.8354 279.6502 13.3399 -1972.0184 4.1127 0.0000 0.0000 171.4310 -1074.8995 65.8032 ENERGY: 2730 135.2107 292.1561 281.4563 13.8628 -1973.5745 10.8553 0.0000 0.0000 165.2069 -1074.8264 63.4141 ENERGY: 2740 140.9304 289.9551 280.3281 12.9406 -1980.3789 15.2000 0.0000 0.0000 166.2536 -1074.7713 63.8159 ENERGY: 2750 142.1334 296.2481 279.2416 13.6039 -1978.5325 2.5585 0.0000 0.0000 169.9645 -1074.7825 65.2403 ENERGY: 2760 138.0832 295.1035 277.5445 11.3219 -1974.5077 5.9016 0.0000 0.0000 171.7454 -1074.8075 65.9239 ENERGY: 2770 140.5559 295.0991 276.4617 11.3518 -1976.9306 4.2392 0.0000 0.0000 174.3368 -1074.8861 66.9186 ENERGY: 2780 142.6867 296.2387 279.4642 13.0955 -1980.1887 6.3461 0.0000 0.0000 167.5279 -1074.8297 64.3050 ENERGY: 2790 146.5676 282.4195 282.2771 13.5895 -1980.3009 15.4507 0.0000 0.0000 165.2373 -1074.7591 63.4258 TIMING: 2800 CPU: 43.9281, 0.0141807/step Wall: 43.9281, 0.0141807/step, 0.00866598 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2800 140.4216 294.3905 278.9415 12.7828 -1981.1516 10.1550 0.0000 0.0000 169.6054 -1074.8549 65.1025 ENERGY: 2810 138.8509 295.4881 276.6373 13.6072 -1983.1860 14.5748 0.0000 0.0000 169.1171 -1074.9105 64.9150 ENERGY: 2820 135.4896 295.6380 276.3559 14.6007 -1981.8163 19.1119 0.0000 0.0000 165.8392 -1074.7811 63.6568 ENERGY: 2830 147.9774 296.9227 278.9678 13.4421 -1984.7431 8.9385 0.0000 0.0000 163.8603 -1074.6342 62.8972 ENERGY: 2840 151.4309 300.9979 278.4378 12.1618 -1986.5119 9.0591 0.0000 0.0000 159.6944 -1074.7301 61.2981 ENERGY: 2850 143.5116 306.8557 276.3087 13.2716 -1982.4818 2.4095 0.0000 0.0000 165.0703 -1075.0543 63.3617 ENERGY: 2860 134.1308 313.7790 273.8756 13.3365 -1988.6574 6.4950 0.0000 0.0000 171.8649 -1075.1755 65.9697 ENERGY: 2870 145.9817 307.4254 277.1423 12.2055 -1995.5960 6.8128 0.0000 0.0000 171.0776 -1074.9506 65.6676 ENERGY: 2880 143.5973 311.4799 277.8060 11.7594 -1990.2924 1.3944 0.0000 0.0000 169.5234 -1074.7320 65.0710 ENERGY: 2890 142.4312 294.8124 277.1698 12.4843 -1988.9362 14.3455 0.0000 0.0000 172.8187 -1074.8743 66.3359 TIMING: 2900 CPU: 45.3285, 0.014004/step Wall: 45.3285, 0.014004/step, 0.00816902 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2900 143.2536 293.1059 285.0579 12.9050 -1988.5437 10.8932 0.0000 0.0000 168.3417 -1074.9865 64.6174 ENERGY: 2910 141.1949 286.4350 286.9495 12.2649 -1980.8618 11.0229 0.0000 0.0000 168.0724 -1074.9222 64.5140 ENERGY: 2920 136.9098 288.4352 287.3793 10.8144 -1976.8033 5.9654 0.0000 0.0000 172.4369 -1074.8624 66.1893 ENERGY: 2930 132.4794 298.5890 288.4736 12.5000 -1980.6051 4.3215 0.0000 0.0000 169.3109 -1074.9308 64.9894 ENERGY: 2940 136.9353 306.0998 285.7815 13.3101 -1983.6507 -2.9380 0.0000 0.0000 169.3853 -1075.0767 65.0180 ENERGY: 2950 135.3703 298.7410 286.2329 13.7511 -1966.1966 -7.8234 0.0000 0.0000 164.8668 -1075.0579 63.2835 ENERGY: 2960 144.8436 292.4671 283.1835 12.9496 -1970.8111 -5.2278 0.0000 0.0000 167.6643 -1074.9307 64.3574 ENERGY: 2970 143.4465 300.7457 283.4236 13.8087 -1979.8820 -0.6699 0.0000 0.0000 164.2917 -1074.8357 63.0628 ENERGY: 2980 138.0075 299.9774 284.1671 14.3091 -1980.1595 0.8372 0.0000 0.0000 167.8765 -1074.9847 64.4388 ENERGY: 2990 135.4559 288.8761 286.0398 15.0110 -1979.2202 8.7258 0.0000 0.0000 170.0125 -1075.0991 65.2587 REASSIGNING VELOCITIES AT STEP 3000 TO 100 KELVIN. TIMING: 3000 CPU: 46.7099, 0.0138143/step Wall: 46.7099, 0.0138143/step, 0.00767462 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3000 136.5568 288.4022 285.2975 13.7540 -1986.7077 13.3789 0.0000 0.0000 265.5730 -983.7452 101.9393 WRITING COORDINATES TO DCD FILE AT STEP 3000 ENERGY: 3010 141.3839 322.7404 288.0436 15.5841 -1973.3322 7.9867 0.0000 0.0000 214.6502 -982.9433 82.3927 ENERGY: 3020 153.0285 329.3097 288.7058 14.4992 -1985.1937 12.3484 0.0000 0.0000 205.1169 -982.1851 78.7334 ENERGY: 3030 165.5770 321.4415 288.0828 15.3747 -1984.5774 4.0082 0.0000 0.0000 207.9074 -982.1858 79.8045 ENERGY: 3040 154.2937 328.3974 291.1877 17.7041 -1984.0701 4.0448 0.0000 0.0000 205.9233 -982.5191 79.0430 ENERGY: 3050 155.3030 325.5551 288.2973 15.9648 -1978.5077 1.8648 0.0000 0.0000 208.9667 -982.5559 80.2112 ENERGY: 3060 158.3251 313.6782 288.9140 15.3697 -1979.8835 5.1750 0.0000 0.0000 216.1192 -982.3023 82.9566 ENERGY: 3070 158.5480 308.6159 291.4541 13.8052 -1980.1849 9.1516 0.0000 0.0000 216.3560 -982.2540 83.0475 ENERGY: 3080 148.4424 310.6937 291.9266 14.2409 -1978.3258 6.3731 0.0000 0.0000 224.0586 -982.5904 86.0041 ENERGY: 3090 156.7652 305.3291 290.8944 14.8062 -1989.3731 11.2002 0.0000 0.0000 227.6379 -982.7401 87.3780 TIMING: 3100 CPU: 48.0923, 0.0138239/step Wall: 48.0923, 0.0138239/step, 0.00729594 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3100 157.4700 320.2407 290.1508 15.5389 -1991.3430 10.3724 0.0000 0.0000 215.1659 -982.4043 82.5907 ENERGY: 3110 160.8188 324.9904 287.1876 14.5470 -1999.1850 15.5814 0.0000 0.0000 213.9806 -982.0792 82.1357 ENERGY: 3120 165.7289 341.4130 289.0500 16.4408 -2004.2036 3.5501 0.0000 0.0000 206.0370 -981.9838 79.0866 ENERGY: 3130 162.8562 334.0640 287.9336 14.1310 -2000.8185 2.9905 0.0000 0.0000 216.5365 -982.3067 83.1168 ENERGY: 3140 159.3892 318.9993 290.4638 14.6314 -1991.0273 5.1899 0.0000 0.0000 219.7801 -982.5736 84.3619 ENERGY: 3150 163.8908 326.9655 293.1449 15.9288 -1992.6876 -5.4577 0.0000 0.0000 215.7892 -982.4260 82.8299 ENERGY: 3160 173.2614 321.6991 288.2735 12.3998 -1989.3447 -3.5617 0.0000 0.0000 215.0924 -982.1803 82.5625 ENERGY: 3170 157.3089 318.2276 287.2532 16.2654 -1983.6987 3.9312 0.0000 0.0000 218.6152 -982.0972 83.9147 ENERGY: 3180 156.4247 320.8105 287.3846 19.4077 -1988.7807 14.0713 0.0000 0.0000 208.6086 -982.0732 80.0737 ENERGY: 3190 163.8284 322.2252 285.9672 13.4254 -1993.6174 9.1265 0.0000 0.0000 216.8605 -982.1840 83.2412 TIMING: 3200 CPU: 49.4752, 0.0138288/step Wall: 49.4752, 0.0138288/step, 0.00691442 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3200 168.6496 318.1071 289.7012 13.3386 -1990.4046 9.6428 0.0000 0.0000 208.8814 -982.0838 80.1784 ENERGY: 3210 163.4350 304.7582 288.6796 15.3275 -1991.0211 19.0835 0.0000 0.0000 217.5364 -982.2009 83.5006 ENERGY: 3220 156.9480 328.7703 285.8832 16.4905 -1994.9449 15.3320 0.0000 0.0000 209.2256 -982.2953 80.3105 ENERGY: 3230 160.9574 321.1523 287.1072 13.7392 -1986.1544 11.4265 0.0000 0.0000 209.4654 -982.3064 80.4026 ENERGY: 3240 151.4561 333.8607 287.2654 13.3820 -1990.2989 11.6789 0.0000 0.0000 210.4325 -982.2234 80.7738 ENERGY: 3250 167.2486 315.9057 287.9395 15.3885 -1987.5654 5.6854 0.0000 0.0000 213.1344 -982.2632 81.8109 ENERGY: 3260 159.3351 323.3621 286.8200 15.5904 -1983.1425 2.2010 0.0000 0.0000 213.4367 -982.3972 81.9269 ENERGY: 3270 161.2937 316.9710 287.2693 15.0794 -1976.0859 -2.0387 0.0000 0.0000 215.0687 -982.4425 82.5534 ENERGY: 3280 163.7562 319.8358 294.0755 17.0511 -1979.4118 -8.4913 0.0000 0.0000 210.8069 -982.3776 80.9175 ENERGY: 3290 160.0896 308.7791 294.4633 13.7328 -1975.4357 1.9969 0.0000 0.0000 213.9060 -982.4679 82.1071 TIMING: 3300 CPU: 50.8411, 0.0136589/step Wall: 50.8411, 0.0136589/step, 0.00645002 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3300 154.4011 322.2508 291.1891 15.3579 -1989.7325 7.7218 0.0000 0.0000 216.1450 -982.6667 82.9665 ENERGY: 3310 164.4007 319.7236 291.3865 16.2997 -1992.7577 3.7182 0.0000 0.0000 214.5227 -982.7062 82.3438 ENERGY: 3320 156.9605 328.4640 287.3652 14.5837 -1990.0376 6.6934 0.0000 0.0000 213.5252 -982.4455 81.9609 ENERGY: 3330 167.6972 310.5386 288.6841 13.4648 -1987.2625 8.9306 0.0000 0.0000 215.7307 -982.2166 82.8075 ENERGY: 3340 160.3580 328.3979 291.2465 13.8310 -1994.1995 -5.0695 0.0000 0.0000 222.9852 -982.4503 85.5921 ENERGY: 3350 161.5500 324.1169 288.8133 14.6398 -1991.0082 -11.6354 0.0000 0.0000 230.7235 -982.7999 88.5624 ENERGY: 3360 149.9303 319.5590 289.9631 13.2593 -1971.0825 -15.7904 0.0000 0.0000 231.4924 -982.6687 88.8576 ENERGY: 3370 159.8570 320.1558 292.3786 13.5983 -1980.9644 -1.5858 0.0000 0.0000 214.3623 -982.1982 82.2822 ENERGY: 3380 152.1092 332.4337 293.3811 11.5984 -1980.2025 -9.4896 0.0000 0.0000 218.0222 -982.1477 83.6871 ENERGY: 3390 157.8968 315.4247 296.5983 14.3474 -1979.6500 -7.2556 0.0000 0.0000 220.2227 -982.4156 84.5317 TIMING: 3400 CPU: 52.1985, 0.0135746/step Wall: 52.1985, 0.0135746/step, 0.00603314 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3400 148.1525 316.9406 292.8314 11.7769 -1980.7086 0.8736 0.0000 0.0000 227.5385 -982.5950 87.3399 ENERGY: 3410 157.7121 319.2182 290.4178 12.3368 -1987.3921 4.6751 0.0000 0.0000 220.7478 -982.2843 84.7333 ENERGY: 3420 158.9938 326.7355 291.0207 13.4569 -1985.8414 -5.9725 0.0000 0.0000 219.5491 -982.0580 84.2732 ENERGY: 3430 157.1749 321.5678 290.4841 15.9495 -1991.1680 -2.6124 0.0000 0.0000 226.3516 -982.2524 86.8843 ENERGY: 3440 155.0911 317.0772 292.2183 14.7970 -1998.4660 -0.4571 0.0000 0.0000 237.2085 -982.5310 91.0517 ENERGY: 3450 157.0937 321.9971 294.5989 14.4354 -2003.1801 3.1880 0.0000 0.0000 229.4784 -982.3887 88.0845 ENERGY: 3460 159.3327 328.1145 296.7899 15.5155 -2001.4136 -0.6328 0.0000 0.0000 220.2738 -982.0200 84.5513 ENERGY: 3470 164.0693 329.2450 300.1172 17.3487 -2006.1494 -3.3796 0.0000 0.0000 216.8720 -981.8768 83.2456 ENERGY: 3480 161.6627 322.3071 299.5772 16.7537 -1999.5752 -7.1491 0.0000 0.0000 224.3276 -982.0959 86.1074 ENERGY: 3490 162.1738 311.6082 297.6664 13.3177 -1997.8617 -0.4097 0.0000 0.0000 231.1856 -982.3196 88.7398 TIMING: 3500 CPU: 53.5493, 0.0135076/step Wall: 53.5493, 0.0135077/step, 0.00562819 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3500 163.3158 317.9459 298.4771 14.4784 -2005.1986 -3.0580 0.0000 0.0000 231.7143 -982.3251 88.9428 ENERGY: 3510 162.1078 329.3543 297.4065 15.0274 -2013.6097 0.2475 0.0000 0.0000 227.2593 -982.2070 87.2327 ENERGY: 3520 164.0956 326.0019 295.7563 16.0386 -2010.8260 4.5521 0.0000 0.0000 222.3210 -982.0606 85.3371 ENERGY: 3530 164.1504 326.6955 295.1585 15.4073 -2013.2622 10.0319 0.0000 0.0000 219.8364 -981.9821 84.3835 ENERGY: 3540 161.0288 341.3498 298.7836 12.7427 -2020.1355 7.4298 0.0000 0.0000 216.7750 -982.0259 83.2084 ENERGY: 3550 161.8016 321.4424 299.7769 14.1121 -2011.2609 5.2707 0.0000 0.0000 226.7030 -982.1542 87.0192 ENERGY: 3560 156.4174 326.7436 296.5528 17.3068 -2007.0949 6.0944 0.0000 0.0000 221.8329 -982.1470 85.1498 ENERGY: 3570 152.3029 318.4774 297.7791 18.5593 -2009.5604 10.5049 0.0000 0.0000 229.6847 -982.2520 88.1637 ENERGY: 3580 153.4242 330.4187 301.7516 15.7739 -2017.7152 11.3490 0.0000 0.0000 222.6438 -982.3540 85.4611 ENERGY: 3590 153.2274 314.4304 300.0112 13.8060 -2006.6426 18.3857 0.0000 0.0000 224.2846 -982.4973 86.0909 TIMING: 3600 CPU: 54.9055, 0.0135618/step Wall: 54.9055, 0.0135618/step, 0.00527404 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3600 154.4884 316.9561 296.5150 15.6238 -2014.1122 14.1014 0.0000 0.0000 233.9383 -982.4893 89.7964 ENERGY: 3610 158.3833 313.1236 295.5218 15.3492 -2012.9011 8.9469 0.0000 0.0000 239.1791 -982.3972 91.8081 ENERGY: 3620 155.8276 325.7839 295.6203 13.8966 -2012.7449 7.8644 0.0000 0.0000 231.3654 -982.3866 88.8088 ENERGY: 3630 152.2320 324.6836 293.0347 14.2271 -2005.9275 6.9964 0.0000 0.0000 232.2312 -982.5225 89.1412 ENERGY: 3640 153.5997 328.0610 284.8973 12.6587 -2002.5862 6.6632 0.0000 0.0000 234.1051 -982.6011 89.8605 ENERGY: 3650 155.4075 316.5155 288.3869 17.4067 -2001.7615 3.7940 0.0000 0.0000 237.7299 -982.5210 91.2518 ENERGY: 3660 160.1115 326.6907 290.7164 16.2631 -2006.9859 -3.6527 0.0000 0.0000 234.4592 -982.3978 89.9964 ENERGY: 3670 159.4638 326.2618 288.7912 14.4597 -2011.5372 4.6233 0.0000 0.0000 235.5475 -982.3901 90.4141 ENERGY: 3680 162.1676 330.1081 288.0124 14.6431 -2010.7316 -0.5329 0.0000 0.0000 234.0067 -982.3265 89.8227 ENERGY: 3690 165.8916 320.0346 289.0113 16.1563 -2007.4916 3.0503 0.0000 0.0000 231.0717 -982.2757 88.6961 TIMING: 3700 CPU: 56.2513, 0.0134586/step Wall: 56.2513, 0.0134586/step, 0.00486006 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3700 161.2981 321.5068 286.4112 15.1081 -2020.3167 14.4276 0.0000 0.0000 239.1360 -982.4289 91.7915 ENERGY: 3710 156.9706 314.0608 287.5177 12.5885 -2017.4838 24.1900 0.0000 0.0000 239.5353 -982.6207 91.9448 ENERGY: 3720 154.5877 317.7415 288.7199 13.9284 -2015.1458 17.9135 0.0000 0.0000 239.7232 -982.5316 92.0169 ENERGY: 3730 146.1798 326.4845 287.5077 15.4200 -2007.3692 12.0697 0.0000 0.0000 237.4310 -982.2764 91.1371 ENERGY: 3740 150.6523 317.9966 290.2914 14.0324 -2010.4359 17.6625 0.0000 0.0000 237.5972 -982.2035 91.2009 ENERGY: 3750 157.6385 323.2580 288.7257 14.2136 -2022.9758 15.9413 0.0000 0.0000 240.9199 -982.2788 92.4763 ENERGY: 3760 154.8245 326.5867 290.1727 13.5574 -2029.7421 24.8767 0.0000 0.0000 237.4389 -982.2853 91.1401 ENERGY: 3770 155.6132 329.4726 284.3128 14.5879 -2034.7040 27.1873 0.0000 0.0000 241.2555 -982.2747 92.6051 ENERGY: 3780 157.4753 325.8662 288.9851 15.4473 -2030.2681 18.0026 0.0000 0.0000 242.2431 -982.2485 92.9842 ENERGY: 3790 157.9762 321.2980 293.4814 15.0208 -2031.0516 14.6568 0.0000 0.0000 246.2666 -982.3519 94.5286 TIMING: 3800 CPU: 57.5875, 0.0133615/step Wall: 57.5875, 0.0133615/step, 0.00445383 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3800 164.3131 333.9451 291.4401 14.6956 -2040.1057 12.8041 0.0000 0.0000 240.6515 -982.2563 92.3732 ENERGY: 3810 158.3198 337.6402 290.9551 13.7005 -2025.1927 6.0133 0.0000 0.0000 236.5538 -982.0099 90.8004 ENERGY: 3820 171.2579 336.6975 290.9338 14.8260 -2032.5358 6.9301 0.0000 0.0000 230.0255 -981.8651 88.2945 ENERGY: 3830 170.0777 342.6134 296.2104 17.6098 -2041.6493 10.8695 0.0000 0.0000 222.3462 -981.9223 85.3468 ENERGY: 3840 155.6850 335.2507 295.4044 16.4740 -2040.8731 21.2822 0.0000 0.0000 234.5206 -982.2562 90.0199 ENERGY: 3850 147.4285 329.9636 296.0233 13.8500 -2041.4028 34.1685 0.0000 0.0000 237.5284 -982.4404 91.1745 ENERGY: 3860 170.7170 326.7326 289.6127 15.3483 -2049.2185 28.7755 0.0000 0.0000 235.6508 -982.3817 90.4537 ENERGY: 3870 163.2761 332.7351 289.4448 18.4720 -2051.2865 23.4804 0.0000 0.0000 241.5348 -982.3433 92.7123 ENERGY: 3880 155.4258 317.6344 290.5760 14.3984 -2030.6419 20.9281 0.0000 0.0000 249.3429 -982.3363 95.7094 ENERGY: 3890 162.9012 335.8084 287.2176 13.2518 -2029.8316 9.2430 0.0000 0.0000 239.2511 -982.1585 91.8357 TIMING: 3900 CPU: 58.937, 0.0134946/step Wall: 58.937, 0.0134946/step, 0.00412336 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3900 167.9374 329.8410 287.3476 12.8590 -2025.0923 11.9764 0.0000 0.0000 232.9776 -982.1534 89.4277 ENERGY: 3910 143.6655 345.4159 287.5553 15.0763 -2019.7754 10.0498 0.0000 0.0000 235.7115 -982.3011 90.4771 ENERGY: 3920 150.4004 336.0064 289.2682 15.9180 -2022.9719 12.8392 0.0000 0.0000 236.1393 -982.4004 90.6413 ENERGY: 3930 157.7129 326.2284 289.2266 15.5606 -2026.7229 6.4119 0.0000 0.0000 249.1190 -982.4634 95.6235 ENERGY: 3940 150.9407 320.8350 291.9362 14.4901 -2015.6431 15.8276 0.0000 0.0000 239.3221 -982.2914 91.8630 ENERGY: 3950 158.9027 322.1670 291.2648 14.9434 -2025.0195 14.1220 0.0000 0.0000 241.2466 -982.3730 92.6017 ENERGY: 3960 160.5496 323.8373 289.0195 15.6299 -2025.4713 3.3394 0.0000 0.0000 250.5797 -982.5160 96.1842 ENERGY: 3970 155.3513 325.3634 288.5432 16.6533 -2019.4971 9.7093 0.0000 0.0000 241.5264 -982.3501 92.7091 ENERGY: 3980 155.8780 336.9883 289.1354 13.9914 -2018.9889 -0.3689 0.0000 0.0000 241.1010 -982.2635 92.5458 ENERGY: 3990 173.7287 316.6463 296.3035 15.7403 -2020.7057 -2.2757 0.0000 0.0000 238.1784 -982.3842 91.4240 REASSIGNING VELOCITIES AT STEP 4000 TO 125 KELVIN. TIMING: 4000 CPU: 60.3092, 0.0137223/step Wall: 60.3092, 0.0137223/step, 0.00381176 hours remaining, 49687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4000 153.8753 320.6305 294.0699 16.2674 -2017.0378 0.5761 0.0000 0.0000 328.9269 -902.6916 126.2575 WRITING COORDINATES TO DCD FILE AT STEP 4000 ENERGY: 4010 173.7861 343.5686 299.4965 17.1347 -2019.2784 4.5144 0.0000 0.0000 278.9781 -901.8000 107.0848 ENERGY: 4020 171.0216 361.8997 295.1827 15.6135 -2028.5002 14.3878 0.0000 0.0000 269.7329 -900.6618 103.5361 ENERGY: 4030 190.7095 337.6305 296.8815 19.0527 -2025.4588 23.2598 0.0000 0.0000 257.3517 -900.5731 98.7836 ENERGY: 4040 175.4105 341.0702 301.0747 16.4545 -2032.1051 19.6375 0.0000 0.0000 277.0094 -901.4482 106.3291 ENERGY: 4050 169.4572 348.6481 299.8324 15.4887 -2037.9225 21.2890 0.0000 0.0000 281.6393 -901.5678 108.1063 ENERGY: 4060 175.3979 347.2102 296.2832 14.4693 -2028.0115 23.8113 0.0000 0.0000 269.9949 -900.8447 103.6366 ENERGY: 4070 182.8265 339.0211 298.2045 14.2112 -2028.3204 15.5022 0.0000 0.0000 277.7135 -900.8414 106.5994 ENERGY: 4080 169.8969 337.2510 301.2607 18.8047 -2031.9272 17.8742 0.0000 0.0000 285.3873 -901.4524 109.5449 ENERGY: 4090 159.6734 360.7342 295.5079 18.1766 -2027.2911 15.2302 0.0000 0.0000 276.5998 -901.3689 106.1719 TIMING: 4100 CPU: 61.6737, 0.013645/step Wall: 61.6737, 0.0136451/step, 0.00341126 hours remaining, 49695 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4100 178.8211 353.0761 290.6984 15.3327 -2029.7228 16.2931 0.0000 0.0000 274.8581 -900.6434 105.5033 ENERGY: 4110 185.3411 347.4644 289.2552 13.7412 -2026.6114 16.1953 0.0000 0.0000 274.2488 -900.3655 105.2695 ENERGY: 4120 185.5046 344.4566 294.0446 15.6657 -2039.4930 23.9599 0.0000 0.0000 275.1238 -900.7377 105.6053 ENERGY: 4130 170.0552 362.4710 297.3935 19.8634 -2051.7976 20.3477 0.0000 0.0000 280.6841 -900.9827 107.7396 ENERGY: 4140 177.2033 350.5711 298.1436 16.5299 -2045.2822 29.3971 0.0000 0.0000 272.5273 -900.9099 104.6087 ENERGY: 4150 170.1993 351.9099 299.3677 15.5941 -2038.7376 23.1856 0.0000 0.0000 277.3041 -901.1769 106.4422 ENERGY: 4160 175.7309 333.9128 301.7201 18.7187 -2032.4877 21.8738 0.0000 0.0000 279.2293 -901.3021 107.1812 ENERGY: 4170 184.6793 363.4428 297.3562 17.3452 -2042.2441 7.5085 0.0000 0.0000 271.1798 -900.7324 104.0914 ENERGY: 4180 183.7491 360.0880 292.7635 16.6370 -2042.7492 14.8195 0.0000 0.0000 274.2231 -900.4691 105.2596 ENERGY: 4190 181.0679 360.1337 294.1043 14.8999 -2039.0304 12.9893 0.0000 0.0000 275.0688 -900.7665 105.5842 Info: Load balance cycle 3 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 13=1.15 dCurOverload=1.14836 max=1.26557 avg=1.10207 Info: Refinement at overLoad=1.02 Info: min = 1.08092 processor 7 Info: max = 1.11833 processor 1 Info: total = 8.81656 average = 1.10207 TIMING: 4200 CPU: 63.0307, 0.0135699/step Wall: 63.0307, 0.0135699/step, 0.00301554 hours remaining, 49695 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4200 185.5599 344.1821 292.0496 17.3165 -2047.4320 12.8944 0.0000 0.0000 294.0824 -901.3471 112.8825 ENERGY: 4210 178.7340 351.2489 291.0570 14.4306 -2040.6046 10.0966 0.0000 0.0000 293.7168 -901.3207 112.7422 ENERGY: 4220 166.6530 364.7627 297.7747 15.8273 -2041.8558 12.3220 0.0000 0.0000 283.6479 -900.8681 108.8773 ENERGY: 4230 173.9592 343.0910 296.4073 17.7211 -2037.3956 26.9126 0.0000 0.0000 278.5055 -900.7988 106.9034 ENERGY: 4240 176.8523 349.4044 291.5115 16.6266 -2035.1530 19.6942 0.0000 0.0000 280.0639 -901.0001 107.5016 ENERGY: 4250 173.5730 343.1853 289.7560 14.9866 -2016.1765 16.4641 0.0000 0.0000 277.2612 -900.9502 106.4258 ENERGY: 4260 160.3673 358.8861 287.2438 15.0631 -2014.0058 14.1241 0.0000 0.0000 277.6628 -900.6585 106.5799 ENERGY: 4270 177.8661 336.5280 296.2557 17.8229 -2018.7695 9.9090 0.0000 0.0000 279.7265 -900.6613 107.3721 ENERGY: 4280 180.3477 353.5562 290.7516 15.6240 -2032.3229 3.0684 0.0000 0.0000 287.9550 -901.0200 110.5305 ENERGY: 4290 173.4728 344.5628 294.4768 16.2392 -2016.4566 7.9248 0.0000 0.0000 278.4065 -901.3737 106.8654 TIMING: 4300 CPU: 64.3705, 0.0133981/step Wall: 64.3705, 0.0133981/step, 0.00260519 hours remaining, 49695 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4300 165.1089 360.8153 296.6209 17.9237 -2026.7259 -2.7614 0.0000 0.0000 287.4648 -901.5536 110.3424 ENERGY: 4310 185.5399 345.4256 300.1488 17.9778 -2024.9762 -1.3157 0.0000 0.0000 275.9149 -901.2848 105.9090 ENERGY: 4320 171.4035 357.9748 301.3443 14.7438 -2018.3289 -2.4275 0.0000 0.0000 274.3079 -900.9820 105.2922 ENERGY: 4330 183.5098 344.2553 298.1153 14.4379 -2020.7793 10.9172 0.0000 0.0000 268.6686 -900.8751 103.1275 ENERGY: 4340 177.6284 362.5901 295.8377 18.8570 -2027.2726 -7.0136 0.0000 0.0000 278.2304 -901.1427 106.7978 ENERGY: 4350 169.3923 351.9936 292.9426 14.9070 -2030.5136 11.5627 0.0000 0.0000 288.2476 -901.4678 110.6429 ENERGY: 4360 163.1349 343.4757 292.5516 15.8226 -2029.5685 18.2964 0.0000 0.0000 294.9512 -901.3362 113.2160 ENERGY: 4370 189.0565 342.3121 294.3548 15.8661 -2029.3232 8.1183 0.0000 0.0000 278.6638 -900.9515 106.9641 ENERGY: 4380 175.2167 352.5465 297.3551 16.3598 -2031.5587 11.6111 0.0000 0.0000 277.4351 -901.0343 106.4925 ENERGY: 4390 175.8168 349.0385 296.0280 17.3289 -2043.9537 26.0273 0.0000 0.0000 278.5508 -901.1634 106.9208 TIMING: 4400 CPU: 65.7064, 0.0133586/step Wall: 65.7064, 0.0133586/step, 0.00222643 hours remaining, 49703 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4400 185.4663 355.4423 298.6034 15.8446 -2048.0352 15.9572 0.0000 0.0000 275.7228 -900.9986 105.8352 ENERGY: 4410 188.5667 345.8779 301.7799 16.8408 -2049.8828 18.2916 0.0000 0.0000 277.7630 -900.7630 106.6184 ENERGY: 4420 177.9877 359.5977 306.6991 18.1854 -2047.9296 11.8764 0.0000 0.0000 272.8289 -900.7545 104.7244 ENERGY: 4430 171.1169 352.2844 305.4257 14.3702 -2042.4455 19.4699 0.0000 0.0000 278.7302 -901.0483 106.9896 ENERGY: 4440 178.4276 336.2175 305.2970 18.0920 -2038.6568 29.9717 0.0000 0.0000 269.5642 -901.0870 103.4713 ENERGY: 4450 185.9757 346.8918 302.5967 16.0293 -2042.7996 25.5636 0.0000 0.0000 264.8923 -900.8502 101.6780 ENERGY: 4460 177.8653 358.6557 301.3297 15.5651 -2045.6496 21.7179 0.0000 0.0000 269.7591 -900.7568 103.5461 ENERGY: 4470 175.5600 357.2387 305.7710 14.4631 -2052.0195 25.5681 0.0000 0.0000 272.5307 -900.8880 104.6100 ENERGY: 4480 192.3304 344.8632 300.0292 17.0603 -2047.6097 19.4494 0.0000 0.0000 272.9800 -900.8972 104.7824 ENERGY: 4490 190.5045 366.4770 298.0802 17.0981 -2053.6904 10.6043 0.0000 0.0000 270.1736 -900.7527 103.7052 TIMING: 4500 CPU: 67.0429, 0.0133651/step Wall: 67.0429, 0.013365/step, 0.00185626 hours remaining, 49703 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4500 180.0119 373.5829 300.9335 17.9466 -2052.9420 9.8665 0.0000 0.0000 269.8995 -900.7012 103.6000 ENERGY: 4510 185.6453 353.0977 301.9785 13.8549 -2048.9025 6.2712 0.0000 0.0000 287.0575 -900.9975 110.1860 ENERGY: 4520 177.6689 353.7185 299.2413 15.1489 -2043.3399 10.4907 0.0000 0.0000 285.9889 -901.0827 109.7759 ENERGY: 4530 178.3086 352.3737 301.0128 19.9814 -2050.6456 11.9500 0.0000 0.0000 286.0599 -900.9592 109.8031 ENERGY: 4540 177.7666 356.2902 300.0370 19.5774 -2043.7853 11.3106 0.0000 0.0000 277.9986 -900.8049 106.7088 ENERGY: 4550 179.2931 353.7248 301.1209 17.2851 -2039.2686 14.7355 0.0000 0.0000 272.2867 -900.8225 104.5163 ENERGY: 4560 188.5128 348.9331 300.2130 15.5628 -2048.8265 20.0165 0.0000 0.0000 274.5882 -901.0002 105.3997 ENERGY: 4570 185.1335 355.4908 292.8457 17.2771 -2046.6451 12.8205 0.0000 0.0000 282.0628 -901.0147 108.2689 ENERGY: 4580 182.5828 364.3553 288.6464 21.0855 -2048.3149 15.8796 0.0000 0.0000 274.9456 -900.8196 105.5369 ENERGY: 4590 186.0821 356.7371 295.1967 15.6788 -2055.0470 19.3005 0.0000 0.0000 281.1251 -900.9268 107.9089 TIMING: 4600 CPU: 68.3945, 0.0135168/step Wall: 68.3945, 0.0135168/step, 0.00150187 hours remaining, 49703 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4600 181.5840 356.9810 299.8668 13.0683 -2055.8160 28.3274 0.0000 0.0000 274.9850 -901.0035 105.5521 ENERGY: 4610 183.7808 356.7170 293.7813 15.4763 -2045.8900 17.9843 0.0000 0.0000 277.1204 -901.0299 106.3717 ENERGY: 4620 188.5852 365.2298 291.2769 16.2835 -2043.5261 3.1684 0.0000 0.0000 278.0471 -900.9353 106.7274 ENERGY: 4630 181.2523 349.6323 290.3877 16.3206 -2027.3382 8.2062 0.0000 0.0000 280.5964 -900.9426 107.7060 ENERGY: 4640 180.8240 341.7658 291.2849 13.8849 -2025.9472 9.2589 0.0000 0.0000 287.7454 -901.1834 110.4501 ENERGY: 4650 191.5229 342.0580 294.9262 15.6150 -2033.8980 11.3028 0.0000 0.0000 277.2537 -901.2195 106.4229 ENERGY: 4660 176.7378 344.2485 293.2759 17.6767 -2025.2397 11.2915 0.0000 0.0000 280.8588 -901.1505 107.8067 ENERGY: 4670 176.3891 339.8072 293.2904 18.4317 -2025.9383 27.0585 0.0000 0.0000 270.0364 -900.9250 103.6525 ENERGY: 4680 175.4945 341.0378 297.5290 12.6286 -2035.4251 23.6188 0.0000 0.0000 284.0476 -901.0687 109.0307 ENERGY: 4690 176.4793 333.3863 301.4712 14.1383 -2027.2885 20.5316 0.0000 0.0000 280.2431 -901.0388 107.5704 TIMING: 4700 CPU: 69.7451, 0.0135057/step Wall: 69.7451, 0.0135057/step, 0.00112547 hours remaining, 49703 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4700 163.7656 351.1797 301.5492 17.1470 -2025.5059 15.9847 0.0000 0.0000 274.9808 -900.8988 105.5504 ENERGY: 4710 172.6169 352.2583 298.8311 18.3237 -2019.1422 10.1059 0.0000 0.0000 266.1176 -900.8888 102.1483 ENERGY: 4720 178.3214 348.7840 292.8261 14.6415 -2017.5870 3.1915 0.0000 0.0000 278.6338 -901.1887 106.9527 ENERGY: 4730 178.2072 357.9414 294.7651 14.1053 -2022.3940 -2.3108 0.0000 0.0000 278.5940 -901.0918 106.9374 ENERGY: 4740 179.4628 358.7358 298.0975 16.1171 -2039.0770 15.9966 0.0000 0.0000 269.8718 -900.7953 103.5894 ENERGY: 4750 190.2442 359.1462 287.5756 17.6351 -2045.9765 13.2045 0.0000 0.0000 277.3120 -900.8590 106.4453 ENERGY: 4760 179.8884 358.1375 285.9952 15.1727 -2040.6416 21.2953 0.0000 0.0000 279.0398 -901.1127 107.1085 ENERGY: 4770 175.4517 359.8463 289.1327 14.2712 -2040.8595 24.4722 0.0000 0.0000 276.5611 -901.1242 106.1570 ENERGY: 4780 181.6885 344.0256 295.3285 17.0840 -2046.5907 31.6623 0.0000 0.0000 275.8407 -900.9610 105.8805 ENERGY: 4790 182.3621 345.3709 298.5966 21.0490 -2054.1044 27.2420 0.0000 0.0000 278.5744 -900.9095 106.9298 TIMING: 4800 CPU: 71.0987, 0.0135361/step Wall: 71.0987, 0.0135361/step, 0.000752004 hours remaining, 49727 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4800 187.3272 332.9667 301.6873 16.1144 -2042.0742 20.0762 0.0000 0.0000 282.8189 -901.0833 108.5591 ENERGY: 4810 183.6628 347.7404 306.9976 15.3574 -2051.6222 17.6143 0.0000 0.0000 279.0000 -901.2497 107.0932 ENERGY: 4820 188.0136 347.7770 304.9113 19.3490 -2054.2586 14.8053 0.0000 0.0000 278.3191 -901.0833 106.8318 ENERGY: 4830 179.7014 349.5654 299.7977 20.9216 -2044.1306 7.5969 0.0000 0.0000 285.7356 -900.8120 109.6786 ENERGY: 4840 194.2738 350.7456 297.9764 19.4712 -2044.4216 1.7990 0.0000 0.0000 279.1658 -900.9899 107.1568 ENERGY: 4850 188.3649 349.8811 299.2782 16.7171 -2042.5793 2.7570 0.0000 0.0000 284.0568 -901.5243 109.0342 ENERGY: 4860 180.6450 344.8662 302.8760 16.2452 -2043.2387 10.5273 0.0000 0.0000 286.4967 -901.5822 109.9708 ENERGY: 4870 173.2279 356.5058 298.2044 14.9171 -2042.9827 10.2745 0.0000 0.0000 288.6766 -901.1765 110.8075 ENERGY: 4880 185.1069 346.2318 296.8574 17.9361 -2034.5826 13.3473 0.0000 0.0000 274.3031 -900.8000 105.2903 ENERGY: 4890 179.0939 352.2336 295.9722 18.6044 -2032.1988 13.7513 0.0000 0.0000 271.6682 -900.8752 104.2789 TIMING: 4900 CPU: 72.4325, 0.0133374/step Wall: 72.4325, 0.0133374/step, 0.000370482 hours remaining, 49735 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4900 169.0322 352.6720 298.3347 17.5400 -2037.7038 18.6556 0.0000 0.0000 280.2817 -901.1877 107.5852 ENERGY: 4910 169.3910 351.8246 297.5449 15.5006 -2037.5376 24.5093 0.0000 0.0000 277.5733 -901.1939 106.5456 ENERGY: 4920 173.6502 347.3108 300.0883 19.9772 -2037.2589 20.1607 0.0000 0.0000 275.0335 -901.0383 105.5707 ENERGY: 4930 176.6125 349.0012 302.0764 17.5099 -2048.8765 24.3542 0.0000 0.0000 278.3316 -900.9908 106.8366 ENERGY: 4940 180.5022 349.3642 299.2941 14.3763 -2039.6530 17.2483 0.0000 0.0000 277.7262 -901.1417 106.6043 ENERGY: 4950 175.0308 346.1009 301.9595 16.1109 -2027.5225 2.8185 0.0000 0.0000 284.0320 -901.4699 109.0247 ENERGY: 4960 182.6844 350.9762 300.5471 17.6367 -2030.2670 -3.0885 0.0000 0.0000 280.1074 -901.4038 107.5183 ENERGY: 4970 183.4439 350.3023 295.2764 20.7241 -2031.5943 -1.5197 0.0000 0.0000 282.2041 -901.1632 108.3231 ENERGY: 4980 175.6706 364.7429 293.0458 16.1057 -2030.0414 5.6305 0.0000 0.0000 273.8626 -900.9833 105.1212 ENERGY: 4990 178.1688 354.0050 295.0409 13.0747 -2032.7018 10.1325 0.0000 0.0000 281.0757 -901.2042 107.8900 REASSIGNING VELOCITIES AT STEP 5000 TO 150 KELVIN. TIMING: 5000 CPU: 73.7535, 0.0132105/step Wall: 73.7535, 0.0132105/step, 0 hours remaining, 49767 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 5000 175.2944 342.2994 295.8042 17.4363 -2042.7556 14.3749 0.0000 0.0000 410.9322 -786.6141 157.7349 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: 73.808769 CPUTime: 73.808823 Memory: 49767 kB