Started VMI on node cn410(7) Info: Removing unused proxy 5 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 cn407(0) Info: NAMD 2.3b2 for Linux-i686-VMI Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Info: Please cite Kale et al., J. Comp. Phys. 151:283-312 (1999) Info: in all publications reporting results obtained with NAMD. Info: Info: Sending usage information to NAMD developers via UDP. Info: Sent data is: 1 NAMD 2.3b2 Linux-i686-VMI 32 cn407 jphillip Info: Running on 32 processors. Info: 54183 kB of memory in use. Measuring processor speeds... Done. Info: Changed directory to bptidemo Info: Configuration file is bpti.namd TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 5000 Info: STEPS PER CYCLE 20 Info: MAX SELF PARTITIONS 100 Info: MAX PAIR PARTITIONS 10 Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: INITIAL TEMPERATURE 0 Info: CENTER OF MASS MOVING? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME /usr/tmp/bpti.dcd Info: DCD FREQUENCY 1000 Warning: INITIAL COORDINATES WILL NOT BE WRITTEN TO DCD FILE Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME /usr/tmp/bpti Info: NO RESTART FILE Info: SWITCHING ACTIVE Info: SWITCHING ON 8 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 13.5 Info: MARGIN 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16 Info: ENERGY OUTPUT STEPS 10 Info: TIMING OUTPUT STEPS 100 Info: VELOCITY REASSIGNMENT FREQ 1000 Info: VELOCITY REASSIGNMENT TEMP 25 Info: VELOCITY REASSIGNMENT INCR 25 Info: VELOCITY REASSIGNMENT HOLD 300 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RANDOM NUMBER SEED 992876117 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB bpti.pdb Info: STRUCTURE FILE bpti.psf Info: PARAMETER file: XPLOR format! (default) Info: PARAMETERS bpti.par Info: SUMMARY OF PARAMETERS: Info: 130 BONDS Info: 321 ANGLES Info: 383 DIHEDRAL Info: 42 IMPROPER Info: 53 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 875 ATOMS Info: 889 BONDS Info: 1596 ANGLES Info: 2346 DIHEDRALS Info: 137 IMPROPERS Info: 0 EXCLUSIONS Info: 71 DIHEDRALS WITH MULTIPLE PERIODICITY (BASED ON PSF FILE) Info: 2622 DEGREES OF FREEDOM Info: 445 HYDROGEN GROUPS Info: TOTAL MASS = 6389.43 amu Info: TOTAL CHARGE = 6 e Info: ***************************** Info: Entering startup phase 0 with 54399 kB of memory in use. Info: Entering startup phase 1 with 54399 kB of memory in use. Info: Entering startup phase 2 with 55207 kB of memory in use. Info: Entering startup phase 3 with 55207 kB of memory in use. Info: PATCH GRID IS 2 BY 2 BY 2 Info: REMOVING COM VELOCITY 0 0 0 Info: Entering startup phase 4 with 55207 kB of memory in use. Info: Entering startup phase 5 with 55207 kB of memory in use. Info: Entering startup phase 6 with 55207 kB of memory in use. Info: Entering startup phase 7 with 55207 kB of memory in use. Warning: NONZERO IMPRECISION IN COULOMB TABLE: 3.30872e-24 0 Info: Entering startup phase 8 with 55207 kB of memory in use. Info: Finished startup with 55511 kB of memory in use. REASSIGNING VELOCITIES AT STEP 0 TO 25 KELVIN. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 0 91.1652 233.7991 266.4951 8.3079 -1882.7798 -11.9348 0.0000 0.0000 66.0140 -1228.9332 25.3392 ENERGY: 10 98.3770 244.9424 268.1608 9.4682 -1879.6337 -10.3963 0.0000 0.0000 40.6063 -1228.4752 15.5866 ENERGY: 20 103.7572 251.2731 266.5671 8.7028 -1886.6375 -9.1895 0.0000 0.0000 37.4496 -1228.0772 14.3749 ENERGY: 30 101.5076 249.3681 266.0499 9.7408 -1884.0279 -9.7421 0.0000 0.0000 38.9161 -1228.1875 14.9378 ENERGY: 40 95.3814 245.1962 266.2031 9.1481 -1877.7813 -10.1056 0.0000 0.0000 43.4729 -1228.4851 16.6869 ENERGY: 50 102.0348 245.2101 267.2117 8.5369 -1884.3257 -10.8264 0.0000 0.0000 43.7350 -1228.4235 16.7875 ENERGY: 60 103.5130 247.0229 267.8417 9.2932 -1883.0943 -13.0153 0.0000 0.0000 40.2935 -1228.1453 15.4665 ENERGY: 70 104.3967 245.2118 267.5227 9.7269 -1879.7604 -16.8812 0.0000 0.0000 41.6188 -1228.1649 15.9752 ENERGY: 80 103.4547 245.4231 268.5427 9.6507 -1880.3693 -19.5675 0.0000 0.0000 44.4693 -1228.3963 17.0694 ENERGY: 90 103.4983 250.0511 268.4135 9.2167 -1885.1025 -18.3016 0.0000 0.0000 43.8444 -1228.3800 16.8295 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 174=2.76 dCurOverload=2.7549 max=0.703279 avg=0.255282 Info: Refinement at overLoad=1.02 Info: min = 0.000129509 processor 13 Info: max = 0.703279 processor 31 Info: total = 8.16904 average = 0.255282 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=2.76 Info: min = 0.000129509 processor 13 Info: max = 0.703279 processor 31 Info: total = 8.16904 average = 0.255282 Info: Testing curOverload 87=1.89 [min,max]=0, 174 Info: Refinement at overLoad=1.89 Info: min = 0.000129509 processor 13 Info: max = 0.368801 processor 17 Info: total = 8.16904 average = 0.255282 Info: Testing curOverload 43=1.45 [min,max]=0, 87 Info: Refinement at overLoad=1.45 Info: min = 0.000129509 processor 13 Info: max = 0.368801 processor 17 Info: total = 8.16904 average = 0.255282 Info: Testing curOverload 21=1.23 [min,max]=0, 43 Info: Refinement at overLoad=1.23 Info: min = 0.000129509 processor 13 Info: max = 0.368801 processor 17 Info: total = 8.16904 average = 0.255282 Info: Refine: No solution found for overLoad = 1.23 Info: Testing curOverload 32=1.34 [min,max]=21, 43 Info: Refinement at overLoad=1.34 Info: min = 0.000129509 processor 13 Info: max = 0.368801 processor 17 Info: total = 8.16904 average = 0.255282 Info: Refine: No solution found for overLoad = 1.34 Info: Testing curOverload 37=1.39 [min,max]=32, 43 Info: Refinement at overLoad=1.39 Info: min = 0.000129509 processor 13 Info: max = 0.368801 processor 17 Info: total = 8.16904 average = 0.255282 Info: Refine: No solution found for overLoad = 1.39 Info: Testing curOverload 40=1.42 [min,max]=37, 43 Info: Refinement at overLoad=1.42 Info: min = 0.000129509 processor 13 Info: max = 0.368801 processor 17 Info: total = 8.16904 average = 0.255282 Info: Refine: No solution found for overLoad = 1.42 Info: Testing curOverload 41=1.43 [min,max]=40, 43 Info: Refinement at overLoad=1.43 Info: min = 0.000129509 processor 13 Info: max = 0.368801 processor 17 Info: total = 8.16904 average = 0.255282 Info: Refine: No solution found for overLoad = 1.43 Info: Testing curOverload 42=1.44 [min,max]=41, 43 Info: Refinement at overLoad=1.44 Info: min = 0.000129509 processor 13 Info: max = 0.368801 processor 17 Info: total = 8.16904 average = 0.255282 Info: Refine: No solution found for overLoad = 1.44 Alg7 finish time: 0.002845. Info: Warning: Processor 9 has NO moveable computes. Info: Warning: Processor 13 has NO moveable computes. Info: Warning: Processor 15 has NO moveable computes. Info: Warning: Processor 26 has NO moveable computes. Info: Initial time: 32 CPUs 0.0193411 s/step 0.223855 days/ns 55511 kB memory TIMING: 100 CPU: 5.53112, 0.0195023/step Wall: 5.53112, 0.0195023/step, 0.0265447 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 100 102.1165 251.5192 268.7033 9.4365 -1884.5394 -16.8785 0.0000 0.0000 41.5071 -1228.1353 15.9324 ENERGY: 110 107.3268 245.3997 265.5689 8.9854 -1880.2400 -16.5237 0.0000 0.0000 41.4390 -1228.0440 15.9062 ENERGY: 120 105.0300 248.1281 263.9823 9.1472 -1881.1368 -17.5795 0.0000 0.0000 44.2497 -1228.1790 16.9851 ENERGY: 130 104.5600 246.9083 262.7027 8.4951 -1880.3922 -15.7112 0.0000 0.0000 45.1787 -1228.2585 17.3417 ENERGY: 140 104.5195 242.9766 262.8974 8.0626 -1875.8723 -14.9174 0.0000 0.0000 44.1594 -1228.1741 16.9504 ENERGY: 150 103.8481 244.7486 262.7011 8.2281 -1880.4876 -13.7658 0.0000 0.0000 46.6099 -1228.1175 17.8911 ENERGY: 160 102.6588 246.1642 262.7017 9.5148 -1885.0901 -10.9929 0.0000 0.0000 46.9155 -1228.1279 18.0084 ENERGY: 170 103.7522 244.8131 262.4531 9.6120 -1885.8015 -9.3689 0.0000 0.0000 46.4181 -1228.1219 17.8174 ENERGY: 180 107.7922 242.1615 263.0948 8.3909 -1890.5264 -6.1693 0.0000 0.0000 47.1693 -1228.0870 18.1058 ENERGY: 190 106.1070 247.2631 263.2507 8.7056 -1896.2958 -4.3772 0.0000 0.0000 47.2707 -1228.0758 18.1447 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 57=1.59 dCurOverload=1.5831 max=0.490383 avg=0.309761 Info: Refinement at overLoad=1.02 Info: min = 0.143909 processor 3 Info: max = 0.364392 processor 17 Info: total = 9.91236 average = 0.309761 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=1.59 Info: min = 0.143909 processor 3 Info: max = 0.364392 processor 17 Info: total = 9.91236 average = 0.309761 Info: Testing curOverload 28=1.3 [min,max]=0, 57 Info: Refinement at overLoad=1.3 Info: min = 0.143909 processor 3 Info: max = 0.364392 processor 17 Info: total = 9.91236 average = 0.309761 Info: Testing curOverload 14=1.16 [min,max]=0, 28 Info: Refinement at overLoad=1.16 Info: min = 0.143909 processor 3 Info: max = 0.364392 processor 17 Info: total = 9.91236 average = 0.309761 Info: Refine: No solution found for overLoad = 1.16 Info: Testing curOverload 21=1.23 [min,max]=14, 28 Info: Refinement at overLoad=1.23 Info: min = 0.143909 processor 3 Info: max = 0.364392 processor 17 Info: total = 9.91236 average = 0.309761 Info: Testing curOverload 17=1.19 [min,max]=14, 21 Info: Refinement at overLoad=1.19 Info: min = 0.143909 processor 3 Info: max = 0.364392 processor 17 Info: total = 9.91236 average = 0.309761 Info: Testing curOverload 15=1.17 [min,max]=14, 17 Info: Refinement at overLoad=1.17 Info: min = 0.143909 processor 3 Info: max = 0.364392 processor 17 Info: total = 9.91236 average = 0.309761 Info: Refine: No solution found for overLoad = 1.17 Info: Testing curOverload 16=1.18 [min,max]=15, 17 Info: Refinement at overLoad=1.18 Info: min = 0.143909 processor 3 Info: max = 0.364392 processor 17 Info: total = 9.91236 average = 0.309761 Info: Warning: Processor 2 has NO moveable computes. Info: Warning: Processor 3 has NO moveable computes. TIMING: 200 CPU: 6.18485, 0.00653731/step Wall: 6.18485, 0.00653731/step, 0.00871641 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 200 103.4870 242.2760 262.0669 9.4830 -1889.1516 -5.4956 0.0000 0.0000 49.1929 -1228.1414 18.8825 ENERGY: 210 101.6348 247.7022 261.2111 9.7596 -1890.3680 -7.5664 0.0000 0.0000 49.4364 -1228.1905 18.9760 ENERGY: 220 107.7812 247.8385 259.7681 7.7572 -1892.3567 -9.9863 0.0000 0.0000 51.0472 -1228.1506 19.5943 ENERGY: 230 109.0062 243.0953 260.8728 8.3727 -1887.5897 -11.7090 0.0000 0.0000 49.8822 -1228.0696 19.1471 ENERGY: 240 103.5834 242.3245 260.5951 9.0414 -1879.9499 -12.4517 0.0000 0.0000 48.7684 -1228.0888 18.7196 ENERGY: 250 103.3254 251.4041 258.6168 8.2651 -1883.9503 -17.6267 0.0000 0.0000 51.7890 -1228.1765 19.8790 ENERGY: 260 106.4645 246.0672 259.0533 8.4891 -1883.9549 -16.4188 0.0000 0.0000 52.1316 -1228.1680 20.0105 ENERGY: 270 102.6958 246.7405 260.0623 9.1490 -1882.4624 -15.1435 0.0000 0.0000 50.8501 -1228.1082 19.5186 ENERGY: 280 103.5571 252.1977 260.0774 8.2836 -1886.0364 -17.8795 0.0000 0.0000 51.6322 -1228.1680 19.8188 ENERGY: 290 98.7602 256.1330 261.6040 8.2775 -1891.2298 -15.6740 0.0000 0.0000 53.8196 -1228.3094 20.6585 Info: Benchmark time: 32 CPUs 0.00600221 s/step 0.06947 days/ns 55511 kB memory TIMING: 300 CPU: 6.78519, 0.00600342/step Wall: 6.78519, 0.00600342/step, 0.0078378 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 300 101.0508 248.1748 262.1415 8.9971 -1886.8577 -16.0502 0.0000 0.0000 54.2202 -1228.3234 20.8123 ENERGY: 310 105.6429 249.3728 262.3698 9.0676 -1891.7033 -16.3323 0.0000 0.0000 53.3896 -1228.1928 20.4934 ENERGY: 320 105.9319 248.5760 261.7336 8.0976 -1891.6548 -12.7448 0.0000 0.0000 51.9423 -1228.1182 19.9379 ENERGY: 330 98.7761 250.8273 261.9689 9.1358 -1888.7781 -14.3071 0.0000 0.0000 54.1647 -1228.2122 20.7909 ENERGY: 340 104.1955 239.0738 262.4983 10.4220 -1893.5042 -8.4862 0.0000 0.0000 57.5008 -1228.2999 22.0715 ENERGY: 350 99.2630 249.6024 263.3305 9.2402 -1900.5237 -4.9034 0.0000 0.0000 55.7566 -1228.2345 21.4020 ENERGY: 360 102.3196 245.4785 263.1567 8.5662 -1899.0671 -3.5490 0.0000 0.0000 54.9194 -1228.1757 21.0806 ENERGY: 370 99.8068 246.6962 263.8057 10.3560 -1898.0118 -8.1021 0.0000 0.0000 57.2144 -1228.2349 21.9615 ENERGY: 380 102.0811 248.6122 263.3184 9.5992 -1896.2678 -12.8901 0.0000 0.0000 57.2771 -1228.2701 21.9856 ENERGY: 390 103.9978 251.8484 263.5230 8.9081 -1899.2770 -14.4876 0.0000 0.0000 57.2836 -1228.2038 21.9881 TIMING: 400 CPU: 7.40136, 0.00616167/step Wall: 7.40136, 0.00616168/step, 0.00787326 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 400 105.6219 250.6283 264.1937 8.9215 -1896.8677 -16.3725 0.0000 0.0000 55.7308 -1228.1440 21.3921 ENERGY: 410 101.0425 254.3514 264.6481 9.5792 -1899.9869 -14.2076 0.0000 0.0000 56.3739 -1228.1993 21.6389 ENERGY: 420 103.0074 251.5640 266.6133 9.7021 -1898.2396 -18.5908 0.0000 0.0000 57.6826 -1228.2610 22.1413 ENERGY: 430 100.6093 253.3503 268.3873 10.1841 -1898.8086 -17.2952 0.0000 0.0000 55.3717 -1228.2011 21.2543 ENERGY: 440 105.6387 245.6239 269.2252 9.2966 -1900.7170 -12.5006 0.0000 0.0000 55.2898 -1228.1434 21.2228 ENERGY: 450 100.5455 252.5712 268.2972 8.7018 -1900.8262 -13.3699 0.0000 0.0000 55.9032 -1228.1774 21.4582 ENERGY: 460 100.6958 246.6632 266.7105 9.6787 -1894.6509 -14.6989 0.0000 0.0000 57.3700 -1228.2317 22.0213 ENERGY: 470 100.7939 244.7249 266.6087 10.4756 -1893.0339 -15.3473 0.0000 0.0000 57.5853 -1228.1929 22.1039 ENERGY: 480 104.4698 246.2764 265.6655 9.4383 -1892.2624 -17.5150 0.0000 0.0000 55.8052 -1228.1222 21.4206 ENERGY: 490 96.2618 248.6953 264.7190 8.2047 -1891.1723 -12.0291 0.0000 0.0000 57.1368 -1228.1838 21.9318 Info: Benchmark time: 32 CPUs 0.00614851 s/step 0.0711633 days/ns 55511 kB memory TIMING: 500 CPU: 8.01634, 0.00614977/step Wall: 8.01634, 0.00614976/step, 0.0076872 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 500 97.6186 246.3912 265.8515 9.2331 -1893.6660 -11.7805 0.0000 0.0000 58.0699 -1228.2823 22.2900 ENERGY: 510 101.4572 248.6934 265.6326 10.2481 -1898.8376 -13.7172 0.0000 0.0000 58.2630 -1228.2605 22.3640 ENERGY: 520 103.5348 248.7150 265.3052 10.0656 -1895.2500 -16.7478 0.0000 0.0000 56.2545 -1228.1227 21.5931 ENERGY: 530 100.6244 250.3926 263.6774 8.2555 -1892.7525 -15.4149 0.0000 0.0000 57.1399 -1228.0777 21.9330 ENERGY: 540 103.4729 250.0769 265.0079 8.5190 -1895.8188 -17.4318 0.0000 0.0000 57.9997 -1228.1743 22.2630 ENERGY: 550 101.0878 249.0584 266.7618 10.1560 -1896.6005 -17.8172 0.0000 0.0000 59.0934 -1228.2604 22.6828 ENERGY: 560 103.5750 252.0039 267.1550 10.3464 -1900.0379 -19.7233 0.0000 0.0000 58.4623 -1228.2186 22.4406 ENERGY: 570 104.0406 246.9172 268.3116 9.2685 -1900.9091 -13.8791 0.0000 0.0000 58.1037 -1228.1467 22.3029 ENERGY: 580 103.9810 244.6097 269.7155 8.6719 -1899.7139 -15.0144 0.0000 0.0000 59.5535 -1228.1966 22.8594 ENERGY: 590 98.0886 249.9083 268.8072 8.5543 -1900.3188 -13.5850 0.0000 0.0000 60.2469 -1228.2984 23.1256 TIMING: 600 CPU: 8.62526, 0.00608922/step Wall: 8.62526, 0.00608923/step, 0.00744239 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 600 100.9124 253.8007 268.2992 9.4618 -1905.5993 -14.9932 0.0000 0.0000 59.8299 -1228.2885 22.9655 ENERGY: 610 103.7193 250.8239 268.2566 11.0469 -1907.3633 -14.3483 0.0000 0.0000 59.6653 -1228.1996 22.9023 ENERGY: 620 104.2875 248.6643 268.2281 9.1975 -1905.1322 -13.7073 0.0000 0.0000 60.2746 -1228.1875 23.1362 ENERGY: 630 101.5060 250.7891 267.2355 7.7053 -1902.9307 -12.6362 0.0000 0.0000 60.0541 -1228.2769 23.0516 ENERGY: 640 101.7975 248.1629 268.2873 8.4888 -1904.8923 -10.9125 0.0000 0.0000 60.7379 -1228.3303 23.3140 ENERGY: 650 100.0227 246.4459 271.2021 10.4214 -1904.4631 -12.0900 0.0000 0.0000 60.2161 -1228.2449 23.1138 ENERGY: 660 106.8197 248.6673 269.5398 9.2040 -1906.6585 -15.7911 0.0000 0.0000 60.0527 -1228.1661 23.0510 ENERGY: 670 105.2397 250.8137 268.0581 8.6276 -1909.4379 -12.7975 0.0000 0.0000 61.2932 -1228.2030 23.5272 ENERGY: 680 102.0467 250.1836 268.3065 8.9763 -1905.6305 -13.6748 0.0000 0.0000 61.5348 -1228.2574 23.6199 ENERGY: 690 102.3424 251.5184 266.1079 9.1770 -1905.8899 -12.2813 0.0000 0.0000 60.7847 -1228.2407 23.3320 TIMING: 700 CPU: 9.22827, 0.00603013/step Wall: 9.22827, 0.00603013/step, 0.00720266 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 700 104.1784 251.1352 265.0928 9.7524 -1908.3568 -9.7469 0.0000 0.0000 59.7588 -1228.1861 22.9382 ENERGY: 710 102.4469 252.9084 265.3217 9.1572 -1909.1423 -9.3593 0.0000 0.0000 60.4892 -1228.1781 23.2186 ENERGY: 720 102.7791 251.2661 266.3048 8.6149 -1909.2325 -8.1400 0.0000 0.0000 60.2021 -1228.2055 23.1084 ENERGY: 730 105.4487 251.0200 268.4648 9.0568 -1915.0585 -7.8434 0.0000 0.0000 60.6951 -1228.2165 23.2976 ENERGY: 740 105.1846 250.5421 269.1578 9.4108 -1916.0240 -6.0723 0.0000 0.0000 59.6207 -1228.1803 22.8852 ENERGY: 750 105.4998 249.9438 269.3295 9.4811 -1915.5739 -6.2629 0.0000 0.0000 59.4311 -1228.1515 22.8124 ENERGY: 760 103.4112 249.6266 268.8642 9.2584 -1915.5125 -3.3490 0.0000 0.0000 59.5290 -1228.1721 22.8500 ENERGY: 770 104.1316 251.3529 268.9720 8.7557 -1914.2942 -7.0397 0.0000 0.0000 59.9044 -1228.2172 22.9941 ENERGY: 780 103.6204 250.1996 269.9405 8.6574 -1910.4181 -11.0849 0.0000 0.0000 60.8669 -1228.2182 23.3636 ENERGY: 790 104.5630 251.6682 270.8879 10.0109 -1912.4131 -13.7005 0.0000 0.0000 60.8042 -1228.1793 23.3395 TIMING: 800 CPU: 9.82485, 0.00596573/step Wall: 9.82484, 0.00596572/step, 0.00696001 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 800 104.3005 251.7546 272.2792 9.8371 -1913.7272 -13.2009 0.0000 0.0000 60.6043 -1228.1524 23.2627 ENERGY: 810 107.2563 246.4091 273.2057 8.7776 -1918.2435 -6.6016 0.0000 0.0000 61.0415 -1228.1549 23.4306 ENERGY: 820 104.2699 246.0404 274.1427 8.5762 -1916.2116 -6.4804 0.0000 0.0000 61.5047 -1228.1580 23.6084 ENERGY: 830 105.4786 247.1908 274.6989 9.1761 -1920.4426 -6.3014 0.0000 0.0000 62.0572 -1228.1424 23.8205 ENERGY: 840 103.3326 248.0191 275.2415 8.8003 -1924.2156 -1.9764 0.0000 0.0000 62.6440 -1228.1544 24.0457 ENERGY: 850 104.1655 249.6351 276.1845 9.9925 -1925.2393 -5.6521 0.0000 0.0000 62.7175 -1228.1964 24.0739 ENERGY: 860 106.0732 249.2528 277.6684 10.6527 -1927.3769 -7.0073 0.0000 0.0000 62.5296 -1228.2074 24.0018 ENERGY: 870 105.3551 256.9212 279.8109 9.0955 -1930.1252 -11.4774 0.0000 0.0000 62.2348 -1228.1851 23.8886 ENERGY: 880 102.9694 257.3207 282.7197 9.3841 -1931.9802 -11.0933 0.0000 0.0000 62.4918 -1228.1878 23.9873 ENERGY: 890 109.2672 248.9380 282.9277 9.3409 -1932.4612 -9.8921 0.0000 0.0000 63.6555 -1228.2239 24.4340 TIMING: 900 CPU: 10.4301, 0.00605267/step Wall: 10.4301, 0.00605267/step, 0.00689332 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 900 104.8458 254.8158 280.8804 9.5199 -1932.7820 -9.5737 0.0000 0.0000 64.0556 -1228.2383 24.5875 ENERGY: 910 107.0177 248.5669 281.5262 9.8866 -1932.2883 -6.5973 0.0000 0.0000 63.6738 -1228.2144 24.4410 ENERGY: 920 104.8928 251.8951 282.0296 9.3432 -1934.9164 -6.4431 0.0000 0.0000 64.9823 -1228.2164 24.9432 ENERGY: 930 103.5070 252.6743 282.9144 8.7548 -1938.8421 -3.1850 0.0000 0.0000 65.9230 -1228.2536 25.3043 ENERGY: 940 103.4265 250.3451 286.0111 9.4024 -1945.2585 1.4713 0.0000 0.0000 66.3147 -1228.2874 25.4547 ENERGY: 950 104.9108 248.9280 285.3917 9.8414 -1943.3598 0.9462 0.0000 0.0000 65.0873 -1228.2544 24.9835 ENERGY: 960 103.3671 252.1940 285.1362 9.2100 -1944.6744 0.9824 0.0000 0.0000 65.5833 -1228.2014 25.1739 ENERGY: 970 105.4613 251.2396 285.6749 8.2118 -1945.8024 1.1971 0.0000 0.0000 65.8152 -1228.2025 25.2629 ENERGY: 980 105.9556 252.4160 284.8222 8.7248 -1948.4092 0.9550 0.0000 0.0000 67.2882 -1228.2475 25.8283 ENERGY: 990 103.3282 252.2728 285.2222 9.2305 -1948.4504 1.5660 0.0000 0.0000 68.5896 -1228.2412 26.3279 REASSIGNING VELOCITIES AT STEP 1000 TO 50 KELVIN. TIMING: 1000 CPU: 11.0418, 0.00611698/step Wall: 11.0418, 0.00611698/step, 0.00679664 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1000 103.3329 254.4812 285.1662 9.3136 -1952.7445 4.3366 0.0000 0.0000 126.5086 -1169.6054 48.5599 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 1000 ENERGY: 1010 119.2612 265.1965 287.4267 13.1476 -1948.4230 4.6192 0.0000 0.0000 89.8875 -1168.8843 34.5030 ENERGY: 1020 126.5840 269.4265 288.3834 10.6702 -1957.1172 12.3732 0.0000 0.0000 81.4340 -1168.2460 31.2582 ENERGY: 1030 124.9490 273.9295 287.7835 10.3427 -1955.7737 7.3015 0.0000 0.0000 83.0306 -1168.4370 31.8710 ENERGY: 1040 115.8209 277.0602 284.8280 11.3232 -1953.4828 9.4776 0.0000 0.0000 86.0687 -1168.9043 33.0372 ENERGY: 1050 113.5741 268.7880 283.7351 12.5841 -1953.5840 13.6844 0.0000 0.0000 92.3352 -1168.8831 35.4426 ENERGY: 1060 123.3183 269.1876 285.2378 11.2928 -1953.0015 8.4407 0.0000 0.0000 87.0808 -1168.4434 33.4257 ENERGY: 1070 126.9253 266.8421 283.2661 10.0102 -1947.2657 4.1288 0.0000 0.0000 87.6837 -1168.4095 33.6571 ENERGY: 1080 117.5818 271.2651 282.0450 11.2694 -1942.8205 -1.0153 0.0000 0.0000 92.9389 -1168.7356 35.6743 ENERGY: 1090 121.3835 266.0331 282.9519 10.9560 -1939.1889 -3.1959 0.0000 0.0000 92.2689 -1168.7914 35.4171 TIMING: 1100 CPU: 11.643, 0.00601162/step Wall: 11.643, 0.00601162/step, 0.00651259 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1100 121.9422 272.3673 285.2508 11.0081 -1939.2843 -9.1883 0.0000 0.0000 89.3890 -1168.5152 34.3117 ENERGY: 1110 125.3084 267.7024 285.2979 10.9074 -1934.1277 -11.3079 0.0000 0.0000 87.9265 -1168.2930 33.7503 ENERGY: 1120 121.1667 279.1590 285.4209 10.6672 -1941.7870 -14.6742 0.0000 0.0000 91.6761 -1168.3713 35.1896 ENERGY: 1130 127.1385 267.3610 286.4213 11.0118 -1944.3909 -11.9774 0.0000 0.0000 95.8335 -1168.6022 36.7853 ENERGY: 1140 119.8168 271.6491 286.0982 12.5652 -1950.6228 -7.5057 0.0000 0.0000 99.2757 -1168.7236 38.1066 ENERGY: 1150 124.2069 272.3173 283.3833 11.6187 -1952.9404 -5.5955 0.0000 0.0000 98.3974 -1168.6123 37.7695 ENERGY: 1160 119.4731 273.7266 282.3841 11.6431 -1950.9484 -1.0637 0.0000 0.0000 96.3904 -1168.3947 36.9991 ENERGY: 1170 124.5021 268.3864 284.1223 11.9526 -1947.9703 -5.9990 0.0000 0.0000 96.6655 -1168.3405 37.1047 ENERGY: 1180 123.5365 262.3919 285.1931 11.4467 -1944.7684 -3.8379 0.0000 0.0000 97.5643 -1168.4739 37.4497 ENERGY: 1190 121.4474 264.5160 285.3704 10.8185 -1947.9783 -4.5634 0.0000 0.0000 101.8286 -1168.5607 39.0866 TIMING: 1200 CPU: 12.2506, 0.00607672/step Wall: 12.2506, 0.00607672/step, 0.00641432 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1200 121.8985 270.8094 284.2582 11.9003 -1949.1735 -7.7615 0.0000 0.0000 99.5601 -1168.5084 38.2158 ENERGY: 1210 124.9547 271.1084 283.2537 11.5981 -1953.0831 -7.7033 0.0000 0.0000 101.3272 -1168.5443 38.8941 ENERGY: 1220 122.1879 278.1152 282.2134 10.3234 -1956.7310 -6.0018 0.0000 0.0000 101.2874 -1168.6055 38.8788 ENERGY: 1230 127.0573 277.6586 280.4095 10.5583 -1965.8561 -4.2288 0.0000 0.0000 105.8077 -1168.5935 40.6139 ENERGY: 1240 125.2313 277.4294 278.9495 11.8063 -1966.6360 -2.1717 0.0000 0.0000 106.8961 -1168.4952 41.0317 ENERGY: 1250 117.5802 278.3695 278.8965 11.4116 -1967.0997 3.6054 0.0000 0.0000 108.7117 -1168.5248 41.7286 ENERGY: 1260 123.1570 278.2115 279.7458 12.1079 -1977.9120 5.0094 0.0000 0.0000 111.0401 -1168.6403 42.6224 ENERGY: 1270 125.4310 278.8654 279.0273 12.2101 -1980.0365 4.8580 0.0000 0.0000 111.0258 -1168.6189 42.6169 ENERGY: 1280 118.0593 277.5080 278.9931 12.0294 -1975.5176 8.2115 0.0000 0.0000 112.1484 -1168.5680 43.0478 ENERGY: 1290 121.4367 278.1299 279.8402 11.8565 -1979.3277 7.2907 0.0000 0.0000 112.0818 -1168.6919 43.0222 TIMING: 1300 CPU: 12.8599, 0.00609291/step Wall: 12.8599, 0.00609291/step, 0.00626216 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1300 120.5825 286.7570 281.1409 12.2957 -1978.2819 0.0389 0.0000 0.0000 108.6283 -1168.8386 41.6966 ENERGY: 1310 118.4718 284.8408 282.5942 11.6491 -1980.9729 7.5730 0.0000 0.0000 107.1119 -1168.7320 41.1146 ENERGY: 1320 122.3197 286.7751 285.7718 11.2665 -1986.5670 9.1330 0.0000 0.0000 102.8327 -1168.4683 39.4720 ENERGY: 1330 126.9092 286.6327 286.6475 11.0279 -1990.9644 9.5440 0.0000 0.0000 101.7030 -1168.5001 39.0384 ENERGY: 1340 119.0630 277.2924 289.1163 12.2306 -1986.0121 10.8929 0.0000 0.0000 108.6066 -1168.8104 41.6883 ENERGY: 1350 114.8715 271.8812 292.3048 11.8897 -1984.0403 14.9634 0.0000 0.0000 109.2305 -1168.8991 41.9278 ENERGY: 1360 117.9937 273.4897 290.4169 9.2022 -1978.8423 13.2695 0.0000 0.0000 105.7743 -1168.6961 40.6011 ENERGY: 1370 115.9539 276.3315 287.2711 10.9115 -1977.8436 11.9532 0.0000 0.0000 106.8637 -1168.5588 41.0193 ENERGY: 1380 115.8548 275.5989 289.2614 11.9669 -1977.9658 6.6265 0.0000 0.0000 109.9934 -1168.6638 42.2206 ENERGY: 1390 123.1159 272.5609 290.4255 12.2002 -1978.8521 -0.0109 0.0000 0.0000 111.8010 -1168.7595 42.9144 TIMING: 1400 CPU: 13.4786, 0.00618619/step Wall: 13.4786, 0.0061862/step, 0.0061862 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1400 115.8433 276.9785 288.2835 10.5373 -1972.9131 1.3483 0.0000 0.0000 111.2254 -1168.6967 42.6935 ENERGY: 1410 117.2645 269.5546 286.8396 10.9917 -1963.1622 -0.5510 0.0000 0.0000 110.4787 -1168.5842 42.4069 ENERGY: 1420 118.1705 274.0498 288.5192 12.0340 -1967.3342 -3.5898 0.0000 0.0000 109.5774 -1168.5730 42.0609 ENERGY: 1430 113.3969 270.3551 287.9904 11.3067 -1964.6706 0.0246 0.0000 0.0000 112.9580 -1168.6389 43.3585 ENERGY: 1440 118.0677 277.6842 285.6566 8.9009 -1964.4045 -7.5522 0.0000 0.0000 113.0122 -1168.6352 43.3793 ENERGY: 1450 118.1690 271.0724 284.8414 10.6763 -1961.6433 -4.8709 0.0000 0.0000 113.1362 -1168.6189 43.4270 ENERGY: 1460 118.4499 273.7843 285.6812 12.2174 -1961.7664 -9.5466 0.0000 0.0000 112.6224 -1168.5578 43.2297 ENERGY: 1470 117.7439 283.3542 285.6625 11.9953 -1965.6560 -12.9985 0.0000 0.0000 111.4219 -1168.4768 42.7689 ENERGY: 1480 125.9089 279.1341 287.3834 10.2943 -1970.4564 -11.1098 0.0000 0.0000 110.3752 -1168.4703 42.3671 ENERGY: 1490 120.3982 273.0417 287.4938 10.4148 -1965.2874 -8.4336 0.0000 0.0000 113.7900 -1168.5826 43.6779 TIMING: 1500 CPU: 14.0907, 0.00612112/step Wall: 14.0907, 0.00612111/step, 0.00595108 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1500 121.6871 277.7186 288.0437 11.9656 -1966.3209 -13.7479 0.0000 0.0000 112.0086 -1168.6451 42.9941 ENERGY: 1510 119.4714 276.8454 289.2227 11.1361 -1966.9901 -9.6817 0.0000 0.0000 111.4021 -1168.5941 42.7613 ENERGY: 1520 118.6877 275.8521 289.0018 10.1565 -1967.6624 -6.4704 0.0000 0.0000 111.9392 -1168.4955 42.9675 ENERGY: 1530 119.8829 273.0918 288.6529 10.4750 -1968.2402 -5.5268 0.0000 0.0000 113.2010 -1168.4634 43.4518 ENERGY: 1540 122.7344 275.3593 284.0546 10.1012 -1967.9298 -5.8145 0.0000 0.0000 113.0000 -1168.4948 43.3746 ENERGY: 1550 119.6366 278.6845 283.0236 9.8906 -1966.1974 -5.5406 0.0000 0.0000 111.9701 -1168.5326 42.9793 ENERGY: 1560 124.1107 277.4855 284.9226 10.8461 -1971.5809 -6.9680 0.0000 0.0000 112.6477 -1168.5363 43.2394 ENERGY: 1570 124.0408 281.5019 285.2781 11.3712 -1974.8873 -9.2019 0.0000 0.0000 113.4133 -1168.4840 43.5333 ENERGY: 1580 123.6585 276.0609 286.0036 10.3307 -1978.3236 -2.2284 0.0000 0.0000 115.9978 -1168.5006 44.5254 ENERGY: 1590 116.3192 280.0253 287.6096 9.3957 -1980.2546 -0.2363 0.0000 0.0000 118.5214 -1168.6197 45.4940 TIMING: 1600 CPU: 14.7305, 0.00639827/step Wall: 14.7305, 0.00639828/step, 0.00604282 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1600 119.0320 276.9162 290.4900 11.3898 -1985.0268 -0.0665 0.0000 0.0000 118.5608 -1168.7044 45.5092 ENERGY: 1610 123.3546 283.4329 292.7200 11.7276 -1993.8807 -2.3880 0.0000 0.0000 116.3934 -1168.6401 44.6772 ENERGY: 1620 122.6255 280.6113 290.3809 10.6630 -1994.1159 4.2115 0.0000 0.0000 117.0858 -1168.5379 44.9430 ENERGY: 1630 120.8665 280.6759 288.1435 10.1412 -1991.1906 4.2223 0.0000 0.0000 118.5952 -1168.5460 45.5224 ENERGY: 1640 122.8221 284.1271 285.5249 11.1047 -1994.9047 1.7415 0.0000 0.0000 120.8778 -1168.7066 46.3985 ENERGY: 1650 120.1398 286.6413 285.5400 9.8022 -1997.2374 3.2574 0.0000 0.0000 123.0593 -1168.7975 47.2359 ENERGY: 1660 121.5939 290.6146 287.1987 9.7756 -1997.1952 -4.2652 0.0000 0.0000 123.6204 -1168.6572 47.4513 ENERGY: 1670 119.4195 290.2640 286.7567 10.2562 -1999.7630 1.2982 0.0000 0.0000 123.2623 -1168.5061 47.3138 ENERGY: 1680 124.5110 292.5261 287.5634 9.4887 -2000.0079 -4.1594 0.0000 0.0000 121.5205 -1168.5576 46.6452 ENERGY: 1690 125.0855 280.2167 290.0044 9.2867 -2006.3923 3.4953 0.0000 0.0000 129.5445 -1168.7591 49.7252 TIMING: 1700 CPU: 15.3384, 0.00607928/step Wall: 15.3384, 0.00607927/step, 0.00557266 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1700 123.0230 281.3734 289.4075 11.3600 -2002.1708 1.4890 0.0000 0.0000 126.7671 -1168.7508 48.6591 ENERGY: 1710 122.2591 275.5939 289.8841 10.9381 -1997.8206 2.4296 0.0000 0.0000 128.0699 -1168.6460 49.1592 ENERGY: 1720 119.7147 277.3748 292.0768 11.3779 -1997.4212 0.7376 0.0000 0.0000 127.5609 -1168.5785 48.9638 ENERGY: 1730 123.4315 273.3366 293.7118 12.1236 -1995.3431 1.2306 0.0000 0.0000 122.9246 -1168.5845 47.1842 ENERGY: 1740 122.3505 275.9360 296.7613 12.9338 -1997.1044 -4.3803 0.0000 0.0000 124.8693 -1168.6339 47.9307 ENERGY: 1750 124.1874 270.9817 300.3587 12.5797 -1995.0526 -4.6698 0.0000 0.0000 123.0578 -1168.5570 47.2353 ENERGY: 1760 118.4766 279.5204 299.1899 11.5147 -1999.6407 0.0604 0.0000 0.0000 122.3778 -1168.5008 46.9743 ENERGY: 1770 127.7268 280.3420 299.5633 11.7699 -2005.1912 -6.4355 0.0000 0.0000 123.6546 -1168.5701 47.4644 ENERGY: 1780 122.3879 289.8123 299.9964 12.3221 -2012.0355 -7.3115 0.0000 0.0000 126.2161 -1168.6122 48.4476 ENERGY: 1790 127.6766 286.7491 299.1204 11.9445 -2020.8752 0.3973 0.0000 0.0000 126.4344 -1168.5530 48.5314 TIMING: 1800 CPU: 15.9458, 0.00607387/step Wall: 15.9458, 0.00607387/step, 0.005399 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1800 123.0655 293.7386 298.3314 11.6253 -2026.8968 6.4338 0.0000 0.0000 125.1548 -1168.5475 48.0403 ENERGY: 1810 127.4205 288.1434 300.0474 12.6980 -2029.3153 9.8983 0.0000 0.0000 122.5294 -1168.5782 47.0325 ENERGY: 1820 121.1830 291.8317 302.1242 11.5501 -2025.4809 4.3753 0.0000 0.0000 125.8523 -1168.5644 48.3080 ENERGY: 1830 125.3395 280.9980 303.3311 11.1228 -2023.9879 8.4471 0.0000 0.0000 126.2757 -1168.4738 48.4705 ENERGY: 1840 117.5281 280.1583 303.8162 12.2656 -2020.7165 7.2384 0.0000 0.0000 131.2028 -1168.5072 50.3617 ENERGY: 1850 115.3021 285.5296 303.0467 12.1153 -2025.5950 8.0152 0.0000 0.0000 132.9608 -1168.6254 51.0365 ENERGY: 1860 119.4114 290.0354 299.2285 9.8995 -2030.0908 11.1748 0.0000 0.0000 131.6695 -1168.6717 50.5409 ENERGY: 1870 121.7671 276.5029 298.8536 11.1591 -2026.6139 16.0724 0.0000 0.0000 133.6821 -1168.5767 51.3134 ENERGY: 1880 124.6208 282.1756 296.2225 13.0326 -2028.8762 12.0916 0.0000 0.0000 132.2543 -1168.4787 50.7654 ENERGY: 1890 124.2439 290.2012 293.9084 12.6252 -2031.2299 10.5952 0.0000 0.0000 131.0637 -1168.5923 50.3084 TIMING: 1900 CPU: 16.5524, 0.0060662/step Wall: 16.5524, 0.0060662/step, 0.00522367 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 1900 119.5617 296.0750 292.2729 10.7537 -2037.9607 16.6139 0.0000 0.0000 133.9282 -1168.7553 51.4079 ENERGY: 1910 121.7805 303.0455 294.7722 11.9987 -2041.8596 11.5724 0.0000 0.0000 129.9845 -1168.7057 49.8941 ENERGY: 1920 129.6038 302.0634 295.3481 12.3516 -2048.0579 12.0590 0.0000 0.0000 128.0558 -1168.5763 49.1538 ENERGY: 1930 131.5041 298.6685 291.1737 10.7264 -2045.0729 12.4354 0.0000 0.0000 131.9893 -1168.5755 50.6636 ENERGY: 1940 124.4149 294.9682 290.8822 10.1941 -2039.8896 15.7366 0.0000 0.0000 134.9791 -1168.7144 51.8113 ENERGY: 1950 124.5218 289.5339 295.9220 10.7907 -2044.6973 19.0602 0.0000 0.0000 136.0679 -1168.8009 52.2292 ENERGY: 1960 123.8868 296.5966 297.3882 11.6743 -2046.5777 18.7503 0.0000 0.0000 129.5889 -1168.6927 49.7423 ENERGY: 1970 117.6695 298.5741 297.7079 11.3323 -2040.2285 18.3135 0.0000 0.0000 128.0245 -1168.6067 49.1418 ENERGY: 1980 120.6714 290.5324 298.3035 11.7106 -2041.8080 17.7850 0.0000 0.0000 134.1186 -1168.6866 51.4810 ENERGY: 1990 126.1345 292.4539 300.9035 11.6963 -2048.1228 11.5654 0.0000 0.0000 136.5646 -1168.8044 52.4199 WRITING COORDINATES TO DCD FILE AT STEP 2000 REASSIGNING VELOCITIES AT STEP 2000 TO 75 KELVIN. TIMING: 2000 CPU: 17.1652, 0.00612757/step Wall: 17.1652, 0.00612757/step, 0.00510631 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2000 119.3869 289.7101 301.0622 11.0426 -2041.6122 13.1562 0.0000 0.0000 201.8898 -1105.3644 77.4947 ENERGY: 2010 132.7142 318.0404 308.3181 15.3464 -2036.1440 7.4201 0.0000 0.0000 149.7543 -1104.5504 57.4827 ENERGY: 2020 146.2190 312.3769 306.4968 12.7729 -2046.5235 12.8446 0.0000 0.0000 152.0260 -1103.7873 58.3547 ENERGY: 2030 139.0842 319.3449 304.5396 11.7896 -2034.0078 9.8402 0.0000 0.0000 145.6480 -1103.7613 55.9065 ENERGY: 2040 133.2756 322.1235 298.6670 11.8668 -2036.2439 3.5736 0.0000 0.0000 162.3404 -1104.3970 62.3138 ENERGY: 2050 139.1249 312.1761 300.3211 14.4258 -2037.2436 1.8574 0.0000 0.0000 164.8127 -1104.5255 63.2628 ENERGY: 2060 144.6453 313.7690 302.5821 13.9782 -2041.7030 -1.6004 0.0000 0.0000 164.1954 -1104.1334 63.0259 ENERGY: 2070 143.1506 307.1941 302.5133 12.4087 -2034.9697 0.4431 0.0000 0.0000 165.2790 -1103.9810 63.4418 ENERGY: 2080 140.2695 310.9768 305.8914 13.7070 -2035.4978 -2.4586 0.0000 0.0000 162.9132 -1104.1986 62.5337 ENERGY: 2090 130.8729 314.2404 308.3601 14.4060 -2036.4300 1.6613 0.0000 0.0000 162.5160 -1104.3732 62.3812 TIMING: 2100 CPU: 17.8456, 0.00680463/step Wall: 17.8456, 0.00680463/step, 0.00548151 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2100 131.0118 313.3178 304.1942 15.6255 -2033.0032 0.6867 0.0000 0.0000 164.0045 -1104.1627 62.9526 ENERGY: 2110 139.4813 304.6372 300.0227 14.5425 -2033.8624 13.3170 0.0000 0.0000 157.9875 -1103.8741 60.6430 ENERGY: 2120 144.2948 319.1139 297.8774 14.1590 -2043.2981 6.6000 0.0000 0.0000 157.2903 -1103.9627 60.3754 ENERGY: 2130 142.2328 312.4161 297.4901 13.1819 -2035.7607 7.8421 0.0000 0.0000 158.4164 -1104.1812 60.8076 ENERGY: 2140 131.2791 323.3305 299.0675 14.5350 -2036.3761 2.5435 0.0000 0.0000 161.3796 -1104.2408 61.9450 ENERGY: 2150 136.7767 316.6034 303.4125 13.1300 -2046.9025 6.7402 0.0000 0.0000 166.1043 -1104.1354 63.7586 ENERGY: 2160 140.1759 322.1892 309.7131 13.4116 -2049.8601 4.1740 0.0000 0.0000 156.3375 -1103.8587 60.0096 ENERGY: 2170 139.2381 305.9154 312.5306 14.0382 -2037.9427 8.5507 0.0000 0.0000 153.9088 -1103.7610 59.0774 ENERGY: 2180 146.7994 309.0255 313.3525 14.9395 -2057.0916 8.0005 0.0000 0.0000 161.0045 -1103.9697 61.8010 ENERGY: 2190 145.4823 316.7978 308.3007 14.6162 -2059.9162 12.3089 0.0000 0.0000 158.3476 -1104.0627 60.7812 TIMING: 2200 CPU: 18.4608, 0.00615181/step Wall: 18.4608, 0.00615182/step, 0.00478475 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2200 141.4106 320.1218 304.5453 13.2298 -2045.0595 5.2388 0.0000 0.0000 156.5139 -1103.9993 60.0773 ENERGY: 2210 150.2848 315.2387 307.9923 13.6464 -2044.6500 -3.0043 0.0000 0.0000 156.5608 -1103.9314 60.0953 ENERGY: 2220 144.5371 321.6150 311.7318 13.5812 -2045.5000 -12.7153 0.0000 0.0000 162.7142 -1104.0359 62.4573 ENERGY: 2230 140.5284 310.5841 312.7019 15.1298 -2037.4026 -10.6995 0.0000 0.0000 165.0454 -1104.1124 63.3521 ENERGY: 2240 139.9555 305.4330 307.7371 14.5484 -2027.6566 -6.1973 0.0000 0.0000 162.1557 -1104.0241 62.2429 ENERGY: 2250 139.8481 314.2532 307.7248 13.2106 -2036.5678 -5.2746 0.0000 0.0000 162.8549 -1103.9508 62.5113 ENERGY: 2260 138.7777 308.0458 306.8518 14.9760 -2032.2587 -3.1391 0.0000 0.0000 162.7789 -1103.9676 62.4821 ENERGY: 2270 136.6767 304.2493 298.8742 14.7526 -2027.7326 0.0129 0.0000 0.0000 169.1265 -1104.0404 64.9186 ENERGY: 2280 140.5189 299.2791 297.2003 15.0762 -2036.0344 7.5523 0.0000 0.0000 172.3683 -1104.0393 66.1630 ENERGY: 2290 144.7808 310.8885 293.7726 13.1633 -2041.1114 6.9264 0.0000 0.0000 167.4779 -1104.1019 64.2858 TIMING: 2300 CPU: 19.0718, 0.00611/step Wall: 19.0718, 0.00610999/step, 0.00458249 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2300 135.0262 305.9488 291.9643 13.3802 -2035.3272 14.1827 0.0000 0.0000 170.5365 -1104.2884 65.4599 ENERGY: 2310 135.4497 316.6628 293.3709 14.9961 -2047.4784 17.3525 0.0000 0.0000 165.4447 -1104.2018 63.5054 ENERGY: 2320 151.1247 316.6550 294.0751 14.5182 -2049.0703 8.1814 0.0000 0.0000 160.6130 -1103.9030 61.6507 ENERGY: 2330 139.9788 316.8666 294.1525 14.2441 -2039.5793 13.1473 0.0000 0.0000 157.3843 -1103.8058 60.4114 ENERGY: 2340 138.5514 308.4340 290.7248 13.4467 -2032.2328 10.2191 0.0000 0.0000 166.7614 -1104.0954 64.0108 ENERGY: 2350 139.2633 313.7107 291.5806 14.5397 -2041.7071 12.7963 0.0000 0.0000 165.5879 -1104.2285 63.5604 ENERGY: 2360 137.5938 313.5811 294.4644 14.0232 -2037.9576 9.4758 0.0000 0.0000 164.6993 -1104.1200 63.2193 ENERGY: 2370 134.0266 323.2827 292.3234 13.7538 -2034.2454 3.8431 0.0000 0.0000 163.0143 -1104.0015 62.5725 ENERGY: 2380 142.5115 311.2451 291.3567 13.4362 -2041.2624 8.5904 0.0000 0.0000 170.0676 -1104.0549 65.2799 ENERGY: 2390 131.5737 322.1983 292.7130 14.9792 -2039.9627 5.6261 0.0000 0.0000 168.7687 -1104.1038 64.7813 TIMING: 2400 CPU: 19.6861, 0.00614317/step Wall: 19.6861, 0.00614318/step, 0.00443674 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2400 142.5979 306.6189 292.2840 13.9313 -2040.1873 11.9705 0.0000 0.0000 168.7177 -1104.0670 64.7617 ENERGY: 2410 141.4692 308.7207 298.9701 14.6061 -2050.0453 15.7785 0.0000 0.0000 166.5162 -1103.9844 63.9167 ENERGY: 2420 143.9782 302.2579 298.3813 11.4445 -2048.7466 20.7620 0.0000 0.0000 167.8836 -1104.0390 64.4416 ENERGY: 2430 137.4839 307.9571 292.4662 12.4105 -2038.0225 14.7265 0.0000 0.0000 168.8241 -1104.1543 64.8026 ENERGY: 2440 145.6677 302.0242 292.5102 13.9451 -2035.9669 8.3415 0.0000 0.0000 169.2714 -1104.2067 64.9743 ENERGY: 2450 140.7412 302.0778 297.8757 13.9658 -2037.3546 8.4185 0.0000 0.0000 170.1659 -1104.1097 65.3176 ENERGY: 2460 144.7253 307.3735 297.6640 13.7378 -2034.7127 1.6504 0.0000 0.0000 165.6289 -1103.9326 63.5761 ENERGY: 2470 139.8793 311.2215 294.0270 14.6255 -2031.9408 -1.5472 0.0000 0.0000 169.8278 -1103.9068 65.1878 ENERGY: 2480 142.9936 309.4240 291.7019 12.4131 -2029.8683 0.7762 0.0000 0.0000 168.6274 -1103.9322 64.7270 ENERGY: 2490 138.7201 302.5425 289.2501 10.9348 -2017.5826 -5.4792 0.0000 0.0000 177.4951 -1104.1193 68.1309 TIMING: 2500 CPU: 20.3024, 0.00616301/step Wall: 20.3024, 0.006163/step, 0.00427986 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2500 139.1840 307.5408 292.9699 15.9281 -2022.7757 -9.4898 0.0000 0.0000 172.4638 -1104.1789 66.1996 ENERGY: 2510 139.4584 313.0366 288.9950 15.8663 -2030.0434 -6.0129 0.0000 0.0000 174.5514 -1104.1486 67.0010 ENERGY: 2520 143.4352 306.6136 288.7817 11.8782 -2023.7673 -1.4601 0.0000 0.0000 170.5547 -1103.9639 65.4668 ENERGY: 2530 143.7738 312.4653 295.1261 12.6998 -2032.0312 -8.2288 0.0000 0.0000 172.3071 -1103.8879 66.1395 ENERGY: 2540 144.5997 306.5076 293.0667 14.5744 -2026.0751 -4.8924 0.0000 0.0000 168.1982 -1104.0209 64.5623 ENERGY: 2550 139.7201 313.1331 296.1588 15.3933 -2032.8673 -4.7943 0.0000 0.0000 169.0071 -1104.2492 64.8728 ENERGY: 2560 136.9110 313.9071 298.3821 14.0320 -2036.7333 -1.9255 0.0000 0.0000 171.1933 -1104.2334 65.7120 ENERGY: 2570 135.1586 313.8426 295.8751 13.0974 -2032.4042 -4.1772 0.0000 0.0000 174.5503 -1104.0574 67.0005 ENERGY: 2580 134.5219 302.4210 293.6118 13.5984 -2015.3479 -2.5041 0.0000 0.0000 169.7364 -1103.9625 65.1528 ENERGY: 2590 141.9658 299.4047 291.8160 12.1570 -2019.8749 -5.6330 0.0000 0.0000 176.0429 -1104.1217 67.5735 TIMING: 2600 CPU: 20.9234, 0.00620936/step Wall: 20.9234, 0.00620936/step, 0.00413957 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2600 137.9955 310.2552 290.0252 13.8572 -2030.0804 -2.4308 0.0000 0.0000 176.1530 -1104.2251 67.6157 ENERGY: 2610 136.5767 301.9376 293.1268 15.8285 -2035.7456 6.4738 0.0000 0.0000 177.6337 -1104.1686 68.1841 ENERGY: 2620 137.8509 307.1882 291.5198 12.8394 -2035.9908 6.4684 0.0000 0.0000 176.1305 -1103.9935 67.6071 ENERGY: 2630 135.7533 307.3403 291.4330 10.8991 -2045.6581 19.4556 0.0000 0.0000 176.7273 -1104.0495 67.8362 ENERGY: 2640 135.8637 301.2058 296.0015 13.5044 -2043.3486 16.9052 0.0000 0.0000 175.6369 -1104.2312 67.4176 ENERGY: 2650 129.7024 299.3604 292.8950 17.5780 -2038.9193 16.9108 0.0000 0.0000 178.2393 -1104.2335 68.4166 ENERGY: 2660 137.7743 299.5545 292.2650 14.4622 -2041.5583 15.6122 0.0000 0.0000 177.8768 -1104.0133 68.2774 ENERGY: 2670 147.8894 311.0546 295.3982 12.7267 -2048.1138 5.6942 0.0000 0.0000 171.5108 -1103.8400 65.8338 ENERGY: 2680 138.6254 304.1390 296.0865 14.7266 -2039.4205 7.0500 0.0000 0.0000 174.7665 -1104.0266 67.0835 ENERGY: 2690 138.1879 305.9995 293.3033 12.5827 -2038.6313 8.0386 0.0000 0.0000 176.2074 -1104.3118 67.6366 TIMING: 2700 CPU: 21.5437, 0.00620311/step Wall: 21.5437, 0.00620311/step, 0.0039631 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2700 143.9471 308.5265 292.2788 12.6517 -2034.3537 -6.1856 0.0000 0.0000 178.8227 -1104.3126 68.6405 ENERGY: 2710 144.7095 301.9264 295.9354 14.1738 -2030.3184 -7.4235 0.0000 0.0000 176.9665 -1104.0303 67.9280 ENERGY: 2720 140.2118 301.3329 295.1534 13.8261 -2029.2915 -4.4614 0.0000 0.0000 179.2595 -1103.9690 68.8082 ENERGY: 2730 142.6030 317.4550 294.9696 13.8491 -2046.8001 -1.0477 0.0000 0.0000 174.8342 -1104.1369 67.1095 ENERGY: 2740 135.5419 312.7211 291.5534 13.1343 -2038.6309 3.2351 0.0000 0.0000 178.2028 -1104.2423 68.4025 ENERGY: 2750 129.7977 305.6920 292.3627 14.0105 -2025.0163 3.3608 0.0000 0.0000 175.7484 -1104.0442 67.4604 ENERGY: 2760 144.0773 303.7164 290.7659 14.6755 -2028.1743 -4.5381 0.0000 0.0000 175.5899 -1103.8875 67.3996 ENERGY: 2770 138.6237 309.6682 292.5626 14.5348 -2032.5239 -2.4694 0.0000 0.0000 175.6342 -1103.9698 67.4166 ENERGY: 2780 135.5022 300.5158 293.5956 12.9237 -2021.8268 -3.0935 0.0000 0.0000 178.1995 -1104.1835 68.4013 ENERGY: 2790 137.9157 317.7491 293.3869 12.4869 -2036.9177 -4.0778 0.0000 0.0000 175.3265 -1104.1304 67.2985 TIMING: 2800 CPU: 22.1643, 0.00620594/step Wall: 22.1643, 0.00620594/step, 0.00379252 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2800 143.7388 313.9246 296.2701 13.6802 -2040.5010 -2.7003 0.0000 0.0000 171.6802 -1103.9075 65.8989 ENERGY: 2810 139.2127 308.9499 296.7986 13.0397 -2051.2385 9.6689 0.0000 0.0000 179.5901 -1103.9785 68.9351 ENERGY: 2820 139.6735 300.7942 298.8040 13.6489 -2047.6368 12.4842 0.0000 0.0000 178.1215 -1104.1106 68.3713 ENERGY: 2830 139.8518 309.8604 294.8384 12.9563 -2051.7533 10.4603 0.0000 0.0000 179.6649 -1104.1213 68.9638 ENERGY: 2840 128.1795 305.6043 297.2450 12.4988 -2034.2828 6.6898 0.0000 0.0000 179.9675 -1104.0981 69.0799 ENERGY: 2850 129.0680 293.1818 298.5779 12.2784 -2029.3291 13.6174 0.0000 0.0000 178.4119 -1104.1937 68.4828 ENERGY: 2860 136.6353 290.3309 290.9649 11.3567 -2028.4882 17.8648 0.0000 0.0000 177.0495 -1104.2861 67.9599 ENERGY: 2870 139.2019 293.7564 292.3557 13.1656 -2029.3302 12.1354 0.0000 0.0000 174.5083 -1104.2070 66.9844 ENERGY: 2880 131.1228 305.2308 295.2581 14.8530 -2034.2492 13.2924 0.0000 0.0000 170.4448 -1104.0473 65.4247 ENERGY: 2890 136.8716 303.7724 296.4658 13.2380 -2041.5409 13.3845 0.0000 0.0000 173.7143 -1104.0943 66.6796 TIMING: 2900 CPU: 22.779, 0.00614711/step Wall: 22.779, 0.00614711/step, 0.00358581 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 2900 141.2141 300.6570 299.0237 12.4191 -2040.4937 12.2838 0.0000 0.0000 170.7009 -1104.1950 65.5229 ENERGY: 2910 140.2020 305.7579 297.9314 14.1879 -2038.9896 4.5851 0.0000 0.0000 172.1098 -1104.2154 66.0638 ENERGY: 2920 140.8983 323.1288 297.7062 14.9560 -2049.5406 2.9908 0.0000 0.0000 165.7570 -1104.1035 63.6252 ENERGY: 2930 146.4560 315.9246 295.8086 12.8371 -2053.0707 4.7387 0.0000 0.0000 173.0808 -1104.2249 66.4365 ENERGY: 2940 140.4442 301.1863 287.6453 15.5902 -2033.2985 10.6320 0.0000 0.0000 173.4380 -1104.3624 66.5736 ENERGY: 2950 139.3369 310.6220 284.9814 14.1805 -2038.2761 11.0132 0.0000 0.0000 173.8755 -1104.2666 66.7415 ENERGY: 2960 148.7364 315.9094 285.8808 13.3957 -2046.2666 9.3579 0.0000 0.0000 168.9520 -1104.0344 64.8517 ENERGY: 2970 143.6733 318.6863 288.3192 11.8143 -2043.3476 7.7803 0.0000 0.0000 169.0262 -1104.0480 64.8801 ENERGY: 2980 145.0483 303.8161 287.4771 14.8742 -2037.9021 11.1560 0.0000 0.0000 171.2483 -1104.2820 65.7331 ENERGY: 2990 149.8948 311.9003 284.4021 13.4564 -2037.9293 -2.6629 0.0000 0.0000 176.5535 -1104.3852 67.7695 REASSIGNING VELOCITIES AT STEP 3000 TO 100 KELVIN. TIMING: 3000 CPU: 23.3927, 0.00613708/step Wall: 23.3927, 0.00613708/step, 0.00340949 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3000 139.0841 309.6053 287.2742 12.9538 -2032.8779 2.9540 0.0000 0.0000 255.8859 -1025.1205 98.2209 WRITING COORDINATES TO DCD FILE AT STEP 3000 ENERGY: 3010 158.6140 325.6257 289.1909 16.6452 -2034.1852 8.2121 0.0000 0.0000 211.4857 -1024.4116 81.1781 ENERGY: 3020 168.6490 332.1771 286.4346 14.6479 -2040.2458 12.9509 0.0000 0.0000 201.9797 -1023.4066 77.5292 ENERGY: 3030 161.5419 331.8492 289.2539 16.5686 -2033.3006 9.9136 0.0000 0.0000 200.7589 -1023.4145 77.0606 ENERGY: 3040 146.6320 334.4811 289.6127 14.9019 -2030.4504 4.9975 0.0000 0.0000 215.5949 -1024.2303 82.7554 ENERGY: 3050 153.7901 323.8274 289.6712 16.0816 -2031.1833 5.6331 0.0000 0.0000 217.8376 -1024.3424 83.6162 ENERGY: 3060 160.1127 323.2825 288.7926 17.0907 -2028.9736 7.8489 0.0000 0.0000 208.1939 -1023.6523 79.9145 ENERGY: 3070 161.4593 337.0747 290.8858 15.3077 -2045.4348 2.8703 0.0000 0.0000 214.3114 -1023.5255 82.2627 ENERGY: 3080 156.9794 338.9359 295.7198 16.6691 -2049.5521 6.4224 0.0000 0.0000 210.8273 -1023.9980 80.9254 ENERGY: 3090 160.5612 327.3274 300.3043 12.3039 -2047.0558 11.4269 0.0000 0.0000 210.9520 -1024.1801 80.9732 TIMING: 3100 CPU: 24.0064, 0.00613693/step Wall: 24.0064, 0.00613693/step, 0.00323894 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3100 156.8868 327.1818 302.3988 13.7737 -2042.7078 9.5503 0.0000 0.0000 209.2098 -1023.7067 80.3045 ENERGY: 3110 169.4346 327.9322 298.5046 14.9612 -2050.9399 4.3664 0.0000 0.0000 212.3702 -1023.3708 81.5176 ENERGY: 3120 155.2460 325.4095 293.8711 17.3263 -2024.2134 -2.1820 0.0000 0.0000 210.9466 -1023.5959 80.9711 ENERGY: 3130 160.0987 314.6943 291.0980 12.6538 -2029.5919 6.7494 0.0000 0.0000 220.4790 -1023.8186 84.6301 ENERGY: 3140 159.0357 316.8595 296.6508 13.2765 -2035.2661 5.9769 0.0000 0.0000 219.8605 -1023.6061 84.3927 ENERGY: 3150 158.7303 324.8967 295.5924 13.3570 -2038.7599 -1.6717 0.0000 0.0000 224.3383 -1023.5168 86.1115 ENERGY: 3160 154.2623 325.5976 293.7065 13.7783 -2036.5558 8.8254 0.0000 0.0000 216.8247 -1023.5610 83.2274 ENERGY: 3170 155.6461 337.4318 294.1162 13.9753 -2051.1109 10.0464 0.0000 0.0000 216.3330 -1023.5621 83.0387 ENERGY: 3180 157.8884 330.7512 303.9329 14.7043 -2063.0808 17.4151 0.0000 0.0000 214.9392 -1023.4495 82.5037 ENERGY: 3190 156.0723 317.8393 297.3633 14.2564 -2048.7396 22.1404 0.0000 0.0000 217.5841 -1023.4839 83.5189 TIMING: 3200 CPU: 24.6241, 0.0061766/step Wall: 24.6241, 0.0061766/step, 0.0030883 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3200 156.8676 322.6037 294.1810 13.2128 -2042.8504 17.3677 0.0000 0.0000 214.9512 -1023.6664 82.5083 ENERGY: 3210 161.3903 325.9585 291.0969 14.8262 -2046.9051 17.1251 0.0000 0.0000 212.7552 -1023.7528 81.6654 ENERGY: 3220 152.0061 319.4331 289.3463 15.8010 -2025.8973 11.9796 0.0000 0.0000 213.7785 -1023.5528 82.0581 ENERGY: 3230 155.6496 321.6586 290.4262 14.1228 -2027.9992 6.8849 0.0000 0.0000 215.8854 -1023.3718 82.8669 ENERGY: 3240 171.9004 315.3883 290.5550 15.0284 -2025.2376 3.0668 0.0000 0.0000 205.8742 -1023.4247 79.0241 ENERGY: 3250 154.6851 317.3673 290.1872 16.7824 -2018.8095 -1.8354 0.0000 0.0000 217.8744 -1023.7486 83.6303 ENERGY: 3260 153.3589 323.0428 289.5004 14.9704 -2027.9260 5.5525 0.0000 0.0000 217.7331 -1023.7680 83.5761 ENERGY: 3270 160.5671 344.5161 298.2011 13.5271 -2050.5232 1.7916 0.0000 0.0000 208.4227 -1023.4976 80.0023 ENERGY: 3280 164.1138 331.4791 299.7304 14.6618 -2050.0372 5.5180 0.0000 0.0000 210.9480 -1023.5861 80.9717 ENERGY: 3290 160.7895 319.4666 291.3414 15.8065 -2034.4871 -4.0012 0.0000 0.0000 227.0638 -1024.0206 87.1577 TIMING: 3300 CPU: 25.2603, 0.00636217/step Wall: 25.2603, 0.00636217/step, 0.00300436 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3300 168.8585 326.7004 287.4787 14.7821 -2036.1591 -2.9223 0.0000 0.0000 217.2606 -1024.0011 83.3947 ENERGY: 3310 159.8084 339.3604 289.2017 15.0953 -2042.8721 2.2777 0.0000 0.0000 213.4327 -1023.6959 81.9254 ENERGY: 3320 159.2604 333.2959 291.3318 16.4228 -2043.2490 1.9169 0.0000 0.0000 217.4353 -1023.5858 83.4618 ENERGY: 3330 162.1079 322.6726 293.6048 13.5205 -2043.7443 7.8129 0.0000 0.0000 220.1876 -1023.8380 84.5182 ENERGY: 3340 156.3402 316.5270 293.2360 14.0615 -2047.5378 19.7212 0.0000 0.0000 223.5366 -1024.1153 85.8038 ENERGY: 3350 149.1707 326.5088 298.1159 15.9491 -2048.5966 18.6056 0.0000 0.0000 216.2474 -1023.9992 83.0058 ENERGY: 3360 156.7766 338.6811 295.8203 14.9141 -2050.0193 14.0660 0.0000 0.0000 206.0730 -1023.6882 79.1004 ENERGY: 3370 159.1988 335.8701 291.2754 12.6037 -2059.9896 23.6717 0.0000 0.0000 213.6422 -1023.7276 82.0058 ENERGY: 3380 162.4701 335.0311 291.0379 13.7397 -2062.5835 19.5977 0.0000 0.0000 216.7977 -1023.9093 83.2171 ENERGY: 3390 153.8005 335.5293 291.1947 14.1408 -2057.0814 23.7955 0.0000 0.0000 214.7218 -1023.8987 82.4202 TIMING: 3400 CPU: 25.8952, 0.00634937/step Wall: 25.8952, 0.00634937/step, 0.00282194 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3400 158.7434 345.7307 285.3908 12.8621 -2054.4788 12.6659 0.0000 0.0000 215.3679 -1023.7179 82.6682 ENERGY: 3410 174.3454 327.8014 287.0142 14.5882 -2048.7996 8.9374 0.0000 0.0000 212.5393 -1023.5736 81.5825 ENERGY: 3420 150.5989 333.0222 292.9351 15.9650 -2042.8708 10.8642 0.0000 0.0000 215.7440 -1023.7413 82.8126 ENERGY: 3430 159.5745 329.2716 291.2058 14.5121 -2044.0996 11.5482 0.0000 0.0000 214.1384 -1023.8489 82.1963 ENERGY: 3440 155.4413 331.3895 286.5585 14.4813 -2039.9712 12.0535 0.0000 0.0000 216.2335 -1023.8134 83.0005 ENERGY: 3450 153.2965 324.6117 287.3271 13.8420 -2030.8475 14.2621 0.0000 0.0000 213.8629 -1023.6452 82.0906 ENERGY: 3460 159.0458 326.0464 293.8291 17.7306 -2038.6274 9.6505 0.0000 0.0000 208.7853 -1023.5398 80.1415 ENERGY: 3470 173.2989 331.9046 292.8438 14.4119 -2055.5710 8.9962 0.0000 0.0000 210.5037 -1023.6119 80.8011 ENERGY: 3480 158.7837 342.4728 291.6555 13.7492 -2046.1501 3.9420 0.0000 0.0000 211.8615 -1023.6854 81.3223 ENERGY: 3490 163.3099 329.6021 288.7409 16.2499 -2043.0654 7.0280 0.0000 0.0000 214.4602 -1023.6744 82.3198 TIMING: 3500 CPU: 26.5216, 0.00626373/step Wall: 26.5216, 0.00626373/step, 0.00260989 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3500 153.2348 338.8829 289.7739 14.5232 -2034.1207 1.5861 0.0000 0.0000 212.4341 -1023.6857 81.5421 ENERGY: 3510 154.2059 329.0140 285.5518 12.8459 -2034.1065 11.7089 0.0000 0.0000 217.0434 -1023.7367 83.3114 ENERGY: 3520 154.7122 324.9902 288.6100 13.7216 -2040.7527 15.1641 0.0000 0.0000 219.8229 -1023.7317 84.3783 ENERGY: 3530 161.4020 316.1837 291.5218 15.2246 -2041.0242 12.9296 0.0000 0.0000 220.0773 -1023.6854 84.4759 ENERGY: 3540 158.7598 329.3440 297.4987 13.8284 -2043.5682 12.7027 0.0000 0.0000 207.8391 -1023.5956 79.7783 ENERGY: 3550 151.7049 320.3031 296.6476 17.5359 -2030.4058 17.3174 0.0000 0.0000 203.2959 -1023.6009 78.0344 ENERGY: 3560 161.4947 327.6787 292.1194 15.8546 -2039.8395 5.8939 0.0000 0.0000 213.0669 -1023.7313 81.7850 ENERGY: 3570 154.3292 335.6787 294.9111 15.0501 -2037.1210 3.5794 0.0000 0.0000 209.8180 -1023.7545 80.5379 ENERGY: 3580 162.7882 334.6076 294.0129 13.9007 -2040.1887 6.8698 0.0000 0.0000 204.2804 -1023.7291 78.4123 ENERGY: 3590 160.3951 329.4933 289.2537 14.8680 -2035.1167 7.2275 0.0000 0.0000 210.1076 -1023.7715 80.6491 TIMING: 3600 CPU: 27.1275, 0.00605941/step Wall: 27.1275, 0.00605941/step, 0.00235644 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3600 160.4889 330.7045 288.4472 13.4683 -2037.6446 5.2026 0.0000 0.0000 215.6000 -1023.7331 82.7573 ENERGY: 3610 152.8050 336.7402 287.8369 13.6590 -2033.8275 4.6287 0.0000 0.0000 214.4679 -1023.6897 82.3228 ENERGY: 3620 164.5135 325.9002 288.5811 12.9931 -2036.6467 12.5532 0.0000 0.0000 208.3929 -1023.7127 79.9909 ENERGY: 3630 159.2343 325.1174 286.0103 12.9280 -2033.0327 8.8845 0.0000 0.0000 216.9816 -1023.8765 83.2877 ENERGY: 3640 160.4360 322.2343 288.6553 14.1820 -2038.7620 9.9993 0.0000 0.0000 219.3177 -1023.9373 84.1843 ENERGY: 3650 151.1450 338.9039 289.3401 16.7152 -2042.6784 13.4671 0.0000 0.0000 209.2926 -1023.8146 80.3363 ENERGY: 3660 159.6776 317.0439 288.8946 14.5475 -2032.7349 12.0614 0.0000 0.0000 216.7869 -1023.7229 83.2129 ENERGY: 3670 162.8473 329.5641 288.2138 14.6401 -2035.3216 1.8738 0.0000 0.0000 214.5546 -1023.6279 82.3560 ENERGY: 3680 172.5120 331.0923 283.6170 15.4490 -2041.7406 0.9471 0.0000 0.0000 214.4770 -1023.6462 82.3263 ENERGY: 3690 154.8174 350.3461 282.9554 16.1507 -2042.1707 3.7191 0.0000 0.0000 210.4750 -1023.7070 80.7901 TIMING: 3700 CPU: 27.7275, 0.00599995/step Wall: 27.7275, 0.00599995/step, 0.00216665 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3700 164.3729 337.7127 286.0575 12.2969 -2041.9056 4.8555 0.0000 0.0000 212.8668 -1023.7433 81.7082 ENERGY: 3710 171.1240 339.7543 289.3080 13.1864 -2045.8227 -1.5251 0.0000 0.0000 210.1808 -1023.7943 80.6772 ENERGY: 3720 163.7716 333.5841 286.1422 14.8778 -2039.0907 0.8601 0.0000 0.0000 216.0448 -1023.8101 82.9280 ENERGY: 3730 155.1777 343.7523 290.0901 14.6588 -2040.1845 0.6633 0.0000 0.0000 212.2022 -1023.6402 81.4531 ENERGY: 3740 154.5491 340.3069 294.7665 14.5095 -2049.0276 9.6903 0.0000 0.0000 211.7404 -1023.4650 81.2758 ENERGY: 3750 165.4684 319.2685 295.1511 13.0871 -2040.4086 17.6275 0.0000 0.0000 206.3332 -1023.4728 79.2003 ENERGY: 3760 150.7981 324.4196 292.7538 15.6453 -2035.2541 14.6319 0.0000 0.0000 213.3311 -1023.6742 81.8864 ENERGY: 3770 152.3624 324.5122 291.0546 15.8790 -2032.0115 14.5465 0.0000 0.0000 209.9434 -1023.7134 80.5861 ENERGY: 3780 150.5038 327.3626 291.3514 14.0918 -2033.0358 7.2930 0.0000 0.0000 218.8155 -1023.6178 83.9916 ENERGY: 3790 165.9701 313.8433 294.9227 11.3260 -2037.8083 8.6183 0.0000 0.0000 219.5614 -1023.5665 84.2779 TIMING: 3800 CPU: 28.3253, 0.00597789/step Wall: 28.3253, 0.00597789/step, 0.00199263 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3800 155.8848 339.3429 291.4930 12.8004 -2034.1100 -6.0685 0.0000 0.0000 217.0000 -1023.6575 83.2947 ENERGY: 3810 158.0695 338.4339 290.3632 13.2053 -2042.6733 1.2392 0.0000 0.0000 217.6569 -1023.7053 83.5469 ENERGY: 3820 165.9347 336.6149 295.1393 14.0006 -2053.8460 4.2341 0.0000 0.0000 214.3283 -1023.5942 82.2692 ENERGY: 3830 160.6971 332.8379 293.1133 13.9110 -2038.3987 2.9356 0.0000 0.0000 211.4125 -1023.4913 81.1500 ENERGY: 3840 160.8779 325.7097 292.4535 13.8916 -2025.5815 -1.5013 0.0000 0.0000 210.6104 -1023.5396 80.8421 ENERGY: 3850 158.7804 328.5806 291.8618 15.4610 -2031.0370 -0.6460 0.0000 0.0000 213.3062 -1023.6930 81.8769 ENERGY: 3860 160.6337 326.5945 292.4707 15.4255 -2043.0107 2.3376 0.0000 0.0000 221.7815 -1023.7673 85.1301 ENERGY: 3870 160.7949 323.1681 291.9740 17.2809 -2040.6619 18.8406 0.0000 0.0000 205.0505 -1023.5528 78.7079 ENERGY: 3880 164.2633 326.0353 292.7271 14.3409 -2041.7122 7.3409 0.0000 0.0000 213.3450 -1023.6598 81.8918 ENERGY: 3890 158.2897 328.5136 292.0936 15.8799 -2041.9556 10.4454 0.0000 0.0000 212.9908 -1023.7426 81.7558 TIMING: 3900 CPU: 28.9536, 0.00628306/step Wall: 28.9536, 0.00628306/step, 0.00191982 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 3900 151.4353 337.5044 288.7679 14.7641 -2035.8806 8.3794 0.0000 0.0000 211.3172 -1023.7123 81.1134 ENERGY: 3910 157.5054 336.3435 289.2718 13.5348 -2033.5159 4.6299 0.0000 0.0000 208.5479 -1023.6825 80.0504 ENERGY: 3920 156.8003 336.8107 291.1979 14.3566 -2037.0019 1.0759 0.0000 0.0000 213.0315 -1023.7290 81.7714 ENERGY: 3930 156.9104 323.2354 289.3702 13.2071 -2033.0011 4.1224 0.0000 0.0000 222.2977 -1023.8579 85.3282 ENERGY: 3940 160.9329 332.2832 289.9411 15.5508 -2031.0443 1.9332 0.0000 0.0000 206.6064 -1023.7966 79.3052 ENERGY: 3950 163.3634 322.8223 292.0317 15.3018 -2035.8212 3.4530 0.0000 0.0000 214.9522 -1023.8968 82.5087 ENERGY: 3960 157.5848 336.7501 296.6208 16.4587 -2042.7723 -0.4870 0.0000 0.0000 212.0001 -1023.8448 81.3755 ENERGY: 3970 164.3891 323.3745 297.2722 12.9081 -2036.3391 4.9750 0.0000 0.0000 209.6375 -1023.7826 80.4686 ENERGY: 3980 155.1310 327.9785 297.7291 14.4139 -2044.6273 13.0026 0.0000 0.0000 212.6065 -1023.7656 81.6083 ENERGY: 3990 155.4126 328.0578 298.5193 15.7854 -2038.3768 3.2687 0.0000 0.0000 213.6190 -1023.7141 81.9969 REASSIGNING VELOCITIES AT STEP 4000 TO 125 KELVIN. TIMING: 4000 CPU: 29.5806, 0.00626943/step Wall: 29.5806, 0.00626944/step, 0.00174151 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4000 158.9489 321.9756 301.1152 14.3585 -2049.7309 15.0394 0.0000 0.0000 323.5573 -914.7358 124.1964 WRITING COORDINATES TO DCD FILE AT STEP 4000 ENERGY: 4010 171.3252 351.8006 304.9232 16.9142 -2039.3180 9.1072 0.0000 0.0000 271.6108 -913.6367 104.2569 ENERGY: 4020 171.6791 359.8466 301.5997 13.0874 -2046.9309 19.1308 0.0000 0.0000 268.4869 -913.1005 103.0578 ENERGY: 4030 179.0049 355.7793 300.5739 14.3679 -2039.5934 11.2540 0.0000 0.0000 265.0840 -913.5294 101.7516 ENERGY: 4040 172.5149 365.1134 303.9080 15.6767 -2041.5487 -2.6468 0.0000 0.0000 273.1452 -913.8374 104.8458 ENERGY: 4050 185.5546 343.7727 306.0210 17.9398 -2045.0098 12.1909 0.0000 0.0000 266.1941 -913.3368 102.1777 ENERGY: 4060 184.1512 357.9347 301.0958 13.8232 -2039.5244 3.4914 0.0000 0.0000 266.1144 -912.9136 102.1471 ENERGY: 4070 188.7832 352.5907 302.5729 14.2135 -2041.5535 7.6890 0.0000 0.0000 262.6905 -913.0138 100.8329 ENERGY: 4080 182.4548 342.8037 305.1142 16.2679 -2033.9791 3.6377 0.0000 0.0000 270.3934 -913.3073 103.7896 ENERGY: 4090 179.2064 353.5455 298.5266 17.2406 -2028.2746 -7.7919 0.0000 0.0000 274.2240 -913.3232 105.2600 TIMING: 4100 CPU: 30.1934, 0.00612794/step Wall: 30.1934, 0.00612793/step, 0.00153198 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4100 184.5735 353.8780 300.5542 15.2983 -2030.1373 -0.3854 0.0000 0.0000 263.2350 -912.9837 101.0419 ENERGY: 4110 176.7876 366.7135 295.8237 15.5285 -2035.3313 6.1568 0.0000 0.0000 261.3955 -912.9257 100.3358 ENERGY: 4120 180.3007 344.5771 296.9824 17.5092 -2025.5196 10.0130 0.0000 0.0000 262.9952 -913.1419 100.9498 ENERGY: 4130 179.8969 356.0797 298.6388 18.1393 -2057.9914 23.8597 0.0000 0.0000 268.1127 -913.2643 102.9141 ENERGY: 4140 187.9688 362.3219 296.5496 14.3399 -2064.0226 24.5305 0.0000 0.0000 265.2513 -913.0607 101.8158 ENERGY: 4150 192.6506 350.6981 293.3096 16.3252 -2047.5580 17.6100 0.0000 0.0000 264.0669 -912.8976 101.3612 ENERGY: 4160 185.1135 347.2185 293.2344 16.6388 -2037.0074 16.9945 0.0000 0.0000 264.8404 -912.9674 101.6581 ENERGY: 4170 173.0110 359.3442 294.2873 14.5560 -2049.7897 24.8640 0.0000 0.0000 270.4966 -913.2306 103.8292 ENERGY: 4180 186.4209 357.5830 298.6893 16.4661 -2050.5610 14.0938 0.0000 0.0000 264.1978 -913.1101 101.4114 ENERGY: 4190 178.4241 347.3209 296.6206 15.2098 -2034.1039 13.8463 0.0000 0.0000 269.8837 -912.7984 103.5940 Info: Load balance cycle 3 using RefineOnly Info: numComputes: 104 Info: Balancing from 0 = 1.02 to 54=1.56 dCurOverload=1.55393 max=0.489772 avg=0.315183 Info: Refinement at overLoad=1.02 Info: min = 0.285388 processor 9 Info: max = 0.339108 processor 17 Info: total = 10.0859 average = 0.315183 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=1.56 Info: min = 0.285388 processor 9 Info: max = 0.339108 processor 17 Info: total = 10.0859 average = 0.315183 Info: Testing curOverload 27=1.29 [min,max]=0, 54 Info: Refinement at overLoad=1.29 Info: min = 0.285388 processor 9 Info: max = 0.339108 processor 17 Info: total = 10.0859 average = 0.315183 Info: Testing curOverload 13=1.15 [min,max]=0, 27 Info: Refinement at overLoad=1.15 Info: min = 0.285388 processor 9 Info: max = 0.339108 processor 17 Info: total = 10.0859 average = 0.315183 Info: Testing curOverload 6=1.08 [min,max]=0, 13 Info: Refinement at overLoad=1.08 Info: min = 0.285388 processor 9 Info: max = 0.339108 processor 17 Info: total = 10.0859 average = 0.315183 Info: Testing curOverload 3=1.05 [min,max]=0, 6 Info: Refinement at overLoad=1.05 Info: min = 0.285388 processor 9 Info: max = 0.339108 processor 17 Info: total = 10.0859 average = 0.315183 Info: Refine: No solution found for overLoad = 1.05 Info: Testing curOverload 4=1.06 [min,max]=3, 6 Info: Refinement at overLoad=1.06 Info: min = 0.285388 processor 9 Info: max = 0.339108 processor 17 Info: total = 10.0859 average = 0.315183 Info: Refine: No solution found for overLoad = 1.06 Info: Testing curOverload 5=1.07 [min,max]=4, 6 Info: Refinement at overLoad=1.07 Info: min = 0.285388 processor 9 Info: max = 0.339108 processor 17 Info: total = 10.0859 average = 0.315183 Info: Refine: No solution found for overLoad = 1.07 Info: Warning: Processor 2 has NO moveable computes. TIMING: 4200 CPU: 30.8071, 0.00613703/step Wall: 30.8071, 0.00613703/step, 0.00136378 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4200 182.4026 359.6982 294.9274 16.9274 -2040.7576 10.3812 0.0000 0.0000 263.7531 -912.6677 101.2407 ENERGY: 4210 187.8233 341.2087 296.4845 15.5039 -2038.3028 7.6860 0.0000 0.0000 276.3807 -913.2157 106.0878 ENERGY: 4220 180.1121 341.3397 299.1157 18.8013 -2026.4516 1.4563 0.0000 0.0000 272.2339 -913.3926 104.4961 ENERGY: 4230 185.3448 333.9355 298.9241 18.3654 -2025.1294 6.0443 0.0000 0.0000 269.5188 -912.9965 103.4539 ENERGY: 4240 193.9811 343.5479 299.2219 16.0738 -2026.0427 -0.1016 0.0000 0.0000 260.5888 -912.7308 100.0261 ENERGY: 4250 169.9233 344.8250 300.4451 12.9663 -2016.1545 8.2416 0.0000 0.0000 266.6718 -913.0814 102.3611 ENERGY: 4260 174.4385 346.0728 297.1931 17.1024 -2031.0244 9.3237 0.0000 0.0000 273.5178 -913.3761 104.9889 ENERGY: 4270 184.5288 354.9911 297.1175 18.4578 -2040.0313 4.5339 0.0000 0.0000 267.3157 -913.0866 102.6082 ENERGY: 4280 182.3540 355.3211 292.6202 16.0334 -2042.2765 12.2877 0.0000 0.0000 270.7071 -912.9531 103.9100 ENERGY: 4290 175.9970 355.6550 294.1469 15.1221 -2035.4103 17.5364 0.0000 0.0000 263.6395 -913.3135 101.1971 TIMING: 4300 CPU: 31.418, 0.00610982/step Wall: 31.418, 0.00610982/step, 0.00118802 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4300 179.4714 358.1930 295.2893 13.9556 -2051.4764 11.4016 0.0000 0.0000 279.3287 -913.8368 107.2194 ENERGY: 4310 171.6815 364.2069 296.8312 16.5724 -2046.1173 21.1304 0.0000 0.0000 262.1481 -913.5469 100.6247 ENERGY: 4320 181.6663 351.4349 292.2902 19.0079 -2042.0028 14.9761 0.0000 0.0000 269.5321 -913.0954 103.4590 ENERGY: 4330 177.7075 355.9269 292.5272 17.6277 -2031.5094 12.7089 0.0000 0.0000 262.1212 -912.8899 100.6143 ENERGY: 4340 176.5050 343.5853 295.0499 15.0672 -2034.4833 22.7243 0.0000 0.0000 268.2744 -913.2771 102.9762 ENERGY: 4350 175.0640 349.4547 292.7664 16.3867 -2036.9514 19.4345 0.0000 0.0000 270.4285 -913.4167 103.8030 ENERGY: 4360 185.9573 348.3051 289.2181 18.3049 -2030.5356 8.0827 0.0000 0.0000 267.5175 -913.1500 102.6857 ENERGY: 4370 169.9916 354.7292 294.5536 13.3558 -2032.2847 15.3752 0.0000 0.0000 271.2131 -913.0662 104.1042 ENERGY: 4380 175.5183 352.0027 299.1220 13.7821 -2042.1073 13.9675 0.0000 0.0000 274.4341 -913.2807 105.3406 ENERGY: 4390 182.3559 351.0501 301.6225 17.3987 -2047.8764 9.4125 0.0000 0.0000 272.6768 -913.3600 104.6660 TIMING: 4400 CPU: 32.0279, 0.00609833/step Wall: 32.0279, 0.00609833/step, 0.00101639 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4400 185.0441 348.2417 297.0218 19.5339 -2046.6334 12.1783 0.0000 0.0000 271.4897 -913.1238 104.2104 ENERGY: 4410 186.4516 351.9946 299.4710 14.7218 -2048.4207 9.9657 0.0000 0.0000 272.8768 -912.9393 104.7428 ENERGY: 4420 197.8134 348.7499 308.6709 14.2538 -2047.7222 4.8621 0.0000 0.0000 260.3181 -913.0539 99.9222 ENERGY: 4430 180.2947 354.0154 302.8984 14.4726 -2047.0264 11.9605 0.0000 0.0000 270.1047 -913.2801 103.6788 ENERGY: 4440 185.6947 362.8553 298.1100 15.4926 -2060.7570 14.6758 0.0000 0.0000 270.7870 -913.1416 103.9407 ENERGY: 4450 184.6559 352.8196 298.1143 16.0200 -2057.7887 31.9102 0.0000 0.0000 261.2902 -912.9785 100.2953 ENERGY: 4460 180.3348 351.0794 298.6072 16.9235 -2060.1532 28.6043 0.0000 0.0000 271.5146 -913.0894 104.2200 ENERGY: 4470 189.9712 340.5232 304.5355 14.1538 -2051.3132 16.1854 0.0000 0.0000 272.6890 -913.2551 104.6707 ENERGY: 4480 182.1655 355.7633 304.0968 13.8092 -2049.4470 9.3431 0.0000 0.0000 270.9647 -913.3045 104.0089 ENERGY: 4490 168.2332 357.3239 299.9640 16.3923 -2028.4211 3.6836 0.0000 0.0000 269.6596 -913.1644 103.5079 TIMING: 4500 CPU: 32.6244, 0.00596559/step Wall: 32.6244, 0.00596559/step, 0.000828554 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4500 178.5635 356.4979 298.6993 16.4174 -2033.0638 6.2164 0.0000 0.0000 263.6592 -913.0101 101.2047 ENERGY: 4510 174.8877 366.1482 302.3212 16.1004 -2042.4981 5.8066 0.0000 0.0000 264.2462 -912.9879 101.4300 ENERGY: 4520 175.8620 339.2577 302.9355 17.1936 -2035.6989 22.5994 0.0000 0.0000 264.8941 -912.9566 101.6787 ENERGY: 4530 190.5919 338.8195 297.8404 17.8252 -2050.8812 24.4723 0.0000 0.0000 268.3451 -912.9868 103.0034 ENERGY: 4540 176.9804 336.7054 298.0027 19.5062 -2041.1853 27.6534 0.0000 0.0000 269.1366 -913.2005 103.3072 ENERGY: 4550 168.8852 344.0417 300.4940 16.1746 -2047.8015 27.4233 0.0000 0.0000 277.4360 -913.3467 106.4929 ENERGY: 4560 183.8430 348.9626 301.8578 16.9968 -2041.1463 16.9221 0.0000 0.0000 259.5025 -913.0613 99.6092 ENERGY: 4570 184.2428 352.4839 301.8686 16.5684 -2044.2274 11.5998 0.0000 0.0000 264.4216 -913.0423 101.4973 ENERGY: 4580 166.9454 362.0494 303.9936 17.0298 -2044.2994 10.6004 0.0000 0.0000 270.2460 -913.4348 103.7330 ENERGY: 4590 179.8666 361.6990 300.5186 17.2741 -2056.9520 6.6364 0.0000 0.0000 277.2501 -913.7071 106.4215 TIMING: 4600 CPU: 33.2038, 0.00579403/step Wall: 33.2038, 0.00579403/step, 0.000643781 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4600 177.1913 353.7095 300.1025 16.9600 -2064.6761 24.9242 0.0000 0.0000 278.2613 -913.5272 106.8097 ENERGY: 4610 173.5650 354.6572 297.5844 15.1712 -2057.1259 29.1085 0.0000 0.0000 273.6708 -913.3689 105.0476 ENERGY: 4620 177.2850 374.4894 293.5235 13.1810 -2062.7918 21.2722 0.0000 0.0000 269.5728 -913.4679 103.4746 ENERGY: 4630 181.4621 354.9191 295.2282 14.6446 -2062.5162 24.5211 0.0000 0.0000 278.1896 -913.5515 106.7821 ENERGY: 4640 182.7663 359.9287 296.0634 16.3617 -2054.8839 19.2277 0.0000 0.0000 267.3571 -913.1790 102.6241 ENERGY: 4650 173.8040 364.4499 298.5219 16.9839 -2051.7372 13.9153 0.0000 0.0000 270.9513 -913.1109 104.0037 ENERGY: 4660 178.0423 354.8241 298.0030 16.2530 -2044.8146 7.3136 0.0000 0.0000 276.9878 -913.3908 106.3208 ENERGY: 4670 167.8961 368.0355 301.1334 14.0201 -2046.4671 7.6159 0.0000 0.0000 274.1258 -913.6403 105.2223 ENERGY: 4680 176.0955 347.1467 303.4289 16.3572 -2046.4841 14.7170 0.0000 0.0000 275.1669 -913.5718 105.6219 ENERGY: 4690 178.8914 357.0734 299.0911 15.9784 -2048.4277 4.6851 0.0000 0.0000 279.4475 -913.2607 107.2650 TIMING: 4700 CPU: 33.7882, 0.00584363/step Wall: 33.7882, 0.00584364/step, 0.00048697 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4700 189.1892 346.9771 302.1431 15.5087 -2046.2863 10.3038 0.0000 0.0000 269.1390 -913.0254 103.3081 ENERGY: 4710 180.7397 339.7245 300.8821 15.9864 -2038.0014 13.0259 0.0000 0.0000 274.5254 -913.1173 105.3756 ENERGY: 4720 179.4410 339.7484 302.6436 14.6313 -2033.2486 8.8792 0.0000 0.0000 274.7249 -913.1802 105.4522 ENERGY: 4730 180.7029 356.6826 308.6470 16.1769 -2042.3062 -3.6185 0.0000 0.0000 270.5409 -913.1742 103.8462 ENERGY: 4740 176.1601 350.6695 299.3284 15.5365 -2027.7193 -4.4033 0.0000 0.0000 277.2354 -913.1928 106.4158 ENERGY: 4750 174.5885 354.1337 299.3486 16.4124 -2022.5977 -9.7485 0.0000 0.0000 274.7131 -913.1500 105.4477 ENERGY: 4760 191.7795 342.8137 301.3895 15.3187 -2032.0615 3.2204 0.0000 0.0000 264.5306 -913.0090 101.5392 ENERGY: 4770 179.4341 361.3013 304.5614 16.9052 -2031.8758 -10.0734 0.0000 0.0000 266.7894 -912.9579 102.4062 ENERGY: 4780 180.6942 351.3792 303.3060 14.9364 -2026.5260 -5.7107 0.0000 0.0000 268.8672 -913.0538 103.2038 ENERGY: 4790 185.8878 355.2040 300.7057 17.1281 -2033.4742 -1.8460 0.0000 0.0000 263.2864 -913.1080 101.0616 TIMING: 4800 CPU: 34.3703, 0.00582102/step Wall: 34.3703, 0.00582102/step, 0.00032339 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4800 194.0932 333.0173 306.0259 17.7038 -2025.1018 -6.7594 0.0000 0.0000 268.0394 -912.9816 102.8860 ENERGY: 4810 192.1791 357.8354 309.6244 14.3688 -2046.3614 3.7626 0.0000 0.0000 255.9673 -912.6237 98.2522 ENERGY: 4820 184.5147 344.5694 305.1140 15.9541 -2032.6825 5.4215 0.0000 0.0000 264.3763 -912.7325 101.4800 ENERGY: 4830 186.6110 351.7033 296.7561 15.2274 -2034.3912 1.3063 0.0000 0.0000 269.9283 -912.8588 103.6111 ENERGY: 4840 179.1672 355.4445 299.1731 14.7871 -2042.5022 17.1425 0.0000 0.0000 264.0248 -912.7630 101.3450 ENERGY: 4850 174.8371 369.4916 299.2078 13.8242 -2050.5568 21.2074 0.0000 0.0000 259.1393 -912.8494 99.4698 ENERGY: 4860 193.2928 353.5670 300.0010 15.5835 -2056.3473 17.8263 0.0000 0.0000 262.9571 -913.1196 100.9352 ENERGY: 4870 181.9178 358.6924 294.4626 12.8083 -2053.9168 24.8253 0.0000 0.0000 267.9644 -913.2459 102.8572 ENERGY: 4880 179.1191 349.8287 293.1208 15.0700 -2044.9026 24.6918 0.0000 0.0000 269.9630 -913.1093 103.6244 ENERGY: 4890 190.7797 366.6806 295.2517 15.8718 -2063.0833 11.2641 0.0000 0.0000 270.2053 -913.0299 103.7174 TIMING: 4900 CPU: 34.9469, 0.00576569/step Wall: 34.9469, 0.00576568/step, 0.000160158 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 4900 180.1738 347.6883 296.0015 15.6592 -2041.3606 16.2367 0.0000 0.0000 272.3433 -913.2577 104.5381 ENERGY: 4910 176.9848 354.3464 293.4855 15.1156 -2038.5642 14.0024 0.0000 0.0000 271.1849 -913.4447 104.0934 ENERGY: 4920 181.0840 348.8356 293.2381 17.1274 -2032.9612 10.0985 0.0000 0.0000 269.3140 -913.2636 103.3753 ENERGY: 4930 193.1702 365.8381 295.7232 15.5945 -2056.6663 5.3319 0.0000 0.0000 267.9821 -913.0263 102.8640 ENERGY: 4940 184.0634 349.6080 296.5896 14.8219 -2041.1059 11.6388 0.0000 0.0000 271.1562 -913.2280 104.0824 ENERGY: 4950 178.0892 358.4587 296.0170 17.1044 -2045.9104 10.5896 0.0000 0.0000 272.0824 -913.5692 104.4379 ENERGY: 4960 177.5309 362.9206 292.2986 14.2999 -2046.3948 9.7671 0.0000 0.0000 276.0017 -913.5759 105.9423 ENERGY: 4970 183.5649 358.4282 296.0999 14.2974 -2052.9217 19.6230 0.0000 0.0000 267.6236 -913.2846 102.7264 ENERGY: 4980 177.9636 354.9985 294.4819 16.1030 -2050.2216 19.6212 0.0000 0.0000 273.6681 -913.3854 105.0466 ENERGY: 4990 169.2545 354.0784 294.5649 16.6729 -2046.1667 23.6000 0.0000 0.0000 274.3988 -913.5971 105.3271 REASSIGNING VELOCITIES AT STEP 5000 TO 150 KELVIN. TIMING: 5000 CPU: 35.5416, 0.00594709/step Wall: 35.5416, 0.00594709/step, 0 hours remaining, 55511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP ENERGY: 5000 175.4778 351.7868 291.0798 14.8045 -2050.7221 33.0156 0.0000 0.0000 383.9597 -800.5978 147.3816 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: 35.597275 CPUTime: 35.597301 Memory: 55511 kB