Charmrun rsh(ctcfgr10.1)> remote responding... Charmrun rsh(ctcfgr11.2)> remote responding... Charmrun rsh(ctcfgr10.1)> starting node-program... Charmrun rsh(ctcfgr10.1)> rsh phase successful. Charmrun rsh(ctcfgr11.2)> starting node-program... Charmrun rsh(ctcfgr11.2)> rsh phase successful. Charmrun rsh(ctcfgr9.3)> remote responding... Charmrun rsh(ctcfgr9.3)> starting node-program... Charmrun rsh(ctcfgr9.3)> rsh phase successful. Charmrun rsh(ctcfgr6.0)> remote responding... Charmrun rsh(ctcfgr6.0)> starting node-program... Charmrun rsh(ctcfgr6.0)> rsh phase successful. Charmrun> adding client 0: "ctcfgr6", IP:192.168.0.60 Charmrun> adding client 1: "ctcfgr10", IP:192.168.0.65 Charmrun> adding client 2: "ctcfgr11", IP:192.168.0.66 Charmrun> adding client 3: "ctcfgr9", IP:192.168.0.64 Charmrun> Charmrun = 192.168.0.60, port = 33276 Charmrun> Sending "0 192.168.0.60 33276 22411 0" to client 0. Charmrun> Starting ssh ctcfgr6 -l matteo /bin/sh -f Charmrun> Sending "1 192.168.0.60 33276 22411 0" to client 1. Charmrun> Starting ssh ctcfgr10 -l matteo /bin/sh -f Charmrun> Sending "2 192.168.0.60 33276 22411 0" to client 2. Charmrun> Starting ssh ctcfgr11 -l matteo /bin/sh -f Charmrun> Sending "3 192.168.0.60 33276 22411 0" to client 3. Charmrun> Starting ssh ctcfgr9 -l matteo /bin/sh -f Charmrun> waiting for rsh (ctcfgr6:0), pid 22412 Charmrun> waiting for rsh (ctcfgr10:1), pid 22414 Charmrun> waiting for rsh (ctcfgr11:2), pid 22415 Charmrun> waiting for rsh (ctcfgr9:3), pid 22416 Charmrun> Waiting for 0-th client to connect. Charmrun> client 1 connected (IP=192.168.0.65 data_port=32876) Charmrun> Waiting for 1-th client to connect. Charmrun> client 2 connected (IP=192.168.0.66 data_port=33014) Charmrun> Waiting for 2-th client to connect. Charmrun> client 3 connected (IP=192.168.0.64 data_port=32914) Charmrun> Waiting for 3-th client to connect. Charmrun> client 0 connected (IP=192.168.0.60 data_port=33281) Charmrun> All clients connected. Charmrun> IP tables sent. Charm++: scheduler running in netpoll mode. Info: NAMD 2.5 for Linux-i686-TCP 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: Based on Charm++/Converse 050612 for net-linux-tcp-icc Info: Built lun nov 15 23:45:45 CET 2004 by matteo on ctcfgr6 Info: Sending usage information to NAMD developers via UDP. Sent data is: Info: 1 NAMD 2.5 Linux-i686-TCP 4 ctcfgr6 matteo Info: Running on 4 processors. Info: 1467 kB of memory in use. Measuring processor speeds... Done. Info: Changed directory to /home/matteo/NAMD_2.5_Source/Linux-i686-TCP-icc Info: Configuration file is PrP.namd TCL: Suspending until startup complete. Warning: The following variables were set in the Warning: configuation file but were not needed Warning: fixedAtomsFile Warning: fixedAtomsCol Warning: SMDVel Warning: SMDDir Warning: SMDk Warning: SMDFile Warning: SMDOutputFreq Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 43760 Info: STEPS PER CYCLE 10 Info: PERIODIC CELL BASIS 1 73 0 0 Info: PERIODIC CELL BASIS 2 0 72 0 Info: PERIODIC CELL BASIS 3 0 0 77 Info: PERIODIC CELL CENTER 3.425 0.37 -8.263 Info: WRAPPING WATERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 2000 steps Info: FIRST LDB TIMESTEP 50 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: MAX SELF PARTITIONS 50 Info: MAX PAIR PARTITIONS 20 Info: SELF PARTITION ATOMS 125 Info: PAIR PARTITION ATOMS 200 Info: PAIR2 PARTITION ATOMS 400 Info: INITIAL TEMPERATURE 300 Info: CENTER OF MASS MOVING? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME /home/matteo/NAMD_2.5_Linux-i686-TCP/h1w_min.dcd Info: DCD FREQUENCY 1000 Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME /home/matteo/NAMD_2.5_Linux-i686-TCP/h1w_min Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME /home/matteo/NAMD_2.5_Linux-i686-TCP/h1w_min.restart Info: RESTART FREQUENCY 100 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 12.5 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 5 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 20 Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1.01325 BAR Info: OSCILLATION PERIOD IS 100 FS Info: DECAY TIME IS 50 FS Info: PISTON TEMPERATURE IS 298 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0 0 0 Info: CELL FLUCTUATION IS ISOTROPIC Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 72 72 78 Info: Attempting to read FFTW data from FFTW_NAMD_2.5_Linux-i686-TCP.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.5_Linux-i686-TCP.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 12345 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB h1w.pdb Info: STRUCTURE FILE h1w.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all27_prot_lipid.inp Info: FIRST TIMESTEP 43760 Info: SUMMARY OF PARAMETERS: Info: 179 BONDS Info: 441 ANGLES Info: 534 DIHEDRAL Info: 49 IMPROPER Info: 89 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 40509 ATOMS Info: 27062 BONDS Info: 13731 ANGLES Info: 417 DIHEDRALS Info: 20 IMPROPERS Info: 0 EXCLUSIONS Info: 40422 RIGID BONDS Info: 81102 DEGREES OF FREEDOM Info: 13537 HYDROGEN GROUPS Info: TOTAL MASS = 243522 amu Info: TOTAL CHARGE = -1 e Info: ***************************** Info: Entering startup phase 0 with 8520 kB of memory in use. Info: Entering startup phase 1 with 8520 kB of memory in use. Info: Entering startup phase 2 with 11138 kB of memory in use. Info: Entering startup phase 3 with 11454 kB of memory in use. Info: PATCH GRID IS 3 (PERIODIC) BY 3 (PERIODIC) BY 3 (PERIODIC) Info: REMOVING COM VELOCITY 0.00650172 0.00713306 0.0269886 Info: LARGEST PATCH (10) HAS 1551 ATOMS Info: Entering startup phase 4 with 16920 kB of memory in use. Info: PME using 4 and 4 processors for FFT and reciprocal sum. Creating Strategy 4 Creating Strategy 4 Info: PME GRID LOCATIONS: 0 1 2 3 Info: PME TRANS LOCATIONS: 0 1 2 3 Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 17745 kB of memory in use. Info: Entering startup phase 6 with 13933 kB of memory in use. Info: Entering startup phase 7 with 13949 kB of memory in use. Info: COULOMB TABLE R-SQUARED SPACING: 0.0625 Info: COULOMB TABLE SIZE: 769 POINTS Info: NONZERO IMPRECISION IN COULOMB TABLE: 3.17637e-22 (712) 3.70577e-22 (712) Info: NONZERO IMPRECISION IN COULOMB TABLE: 1.26218e-29 (742) 1.57772e-29 (742) Info: NONZERO IMPRECISION IN COULOMB TABLE: 1.27055e-21 (767) 1.48231e-21 (767) Info: Entering startup phase 8 with 16034 kB of memory in use. Info: Finished startup with 16955 kB of memory in use. TCL: Minimizing for 3000 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43760 12626.3530 3033.0967 45.8145 1.2208 -142374.2466 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 404712.0000 99999999.9999 99999999.9999 INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 1.31766e+09 ENERGY: 43761 16217.1907 3460.8905 45.8139 1.2197 -141905.1806 16764306.2284 0.0000 0.0000 0.0000 16642126.1627 0.0000 16642126.1627 16642126.1627 0.0000 11508524.4621 11466694.0641 404712.0000 11508524.4621 11466694.0641 ENERGY: 43762 27057.2773 4738.6831 45.8133 1.2185 -141759.5389 369109.0395 0.0000 0.0000 0.0000 259192.4929 0.0000 259192.4929 259192.4929 0.0000 241934.7548 223206.8018 404712.0000 241934.7548 223206.8018 ENERGY: 43763 67192.1550 7373.7140 45.8122 1.2162 -141060.8573 18854193.1806 0.0000 0.0000 0.0000 18787745.2208 0.0000 18787745.2208 18787745.2208 0.0000 12932173.5957 12956060.0998 404712.0000 12932173.5957 12956060.0998 BRACKET: 3e-06 1.85286e+07 -2.82732e+12 -3.98833e+11 3.57849e+11 ENERGY: 43764 30039.8746 5054.4053 45.8132 1.2183 -141742.1978 321634.4534 0.0000 0.0000 0.0000 215033.5670 0.0000 215033.5670 215033.5670 0.0000 208620.7416 202458.9962 404712.0000 208620.7416 202458.9962 BRACKET: 2e-06 1.85727e+07 -3.98833e+11 -1.1831e+11 3.57849e+11 ENERGY: 43765 42199.4026 5983.7718 45.8128 1.2175 -141564.3129 675302.9919 0.0000 0.0000 0.0000 581968.8838 0.0000 581968.8838 581968.8838 0.0000 449094.2113 459671.2849 404712.0000 449094.2113 459671.2849 BRACKET: 8.87539e-07 366935 -3.98833e+11 -1.1831e+11 1.07605e+11 ENERGY: 43766 34344.6292 5457.2025 45.8131 1.2180 -141692.8195 342439.2112 0.0000 0.0000 0.0000 240595.2545 0.0000 240595.2545 240595.2545 0.0000 221987.1430 225044.9168 404712.0000 221987.1430 225044.9168 BRACKET: 4.62616e-07 44158.9 -3.98833e+11 -1.1831e+11 2.16722e+10 ENERGY: 43767 31632.8641 5212.2454 45.8132 1.2182 -141726.5603 319125.5782 0.0000 0.0000 0.0000 214291.1587 0.0000 214291.1587 214291.1587 0.0000 206545.2486 204582.8453 404712.0000 206545.2486 204582.8453 BRACKET: 2.62616e-07 26304.1 -1.1831e+11 -4.89637e+10 2.16722e+10 ENERGY: 43768 32649.2444 5307.9647 45.8131 1.2181 -141714.8381 323871.3846 0.0000 0.0000 0.0000 220160.7868 0.0000 220160.7868 220160.7868 0.0000 209587.2471 209761.6753 404712.0000 209587.2471 209761.6753 BRACKET: 1.62306e-07 5869.63 -1.1831e+11 -4.89637e+10 -1.73022e+10 ENERGY: 43769 31016.8375 5152.2539 45.8132 1.2182 -141733.0367 318599.2257 0.0000 0.0000 0.0000 213082.3119 0.0000 213082.3119 213082.3119 0.0000 206318.2938 202871.1010 404712.0000 206318.2938 202871.1010 BRACKET: 1.00311e-07 1951.26 -1.1831e+11 -7.23983e+10 -4.89637e+10 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43770 30640.7749 5114.9645 45.8132 1.2183 -141736.7320 319186.3254 0.0000 0.0000 0.0000 213252.3641 0.0000 213252.3641 213252.3641 0.0000 206804.7958 202368.9343 404712.0000 206804.7958 202368.9343 BRACKET: 6.19953e-08 1208.85 -8.86566e+10 -7.23983e+10 -4.89637e+10 ENERGY: 43771 31251.0401 5175.2260 45.8132 1.2182 -141730.6339 318585.2783 0.0000 0.0000 0.0000 213327.9419 0.0000 213327.9419 213327.9419 0.0000 206257.4873 203393.5454 404712.0000 206257.4873 203393.5454 BRACKET: 3.83152e-08 245.63 -8.86566e+10 -7.23983e+10 -6.30514e+10 ENERGY: 43772 30872.7729 5138.0265 45.8132 1.2182 -141734.4764 318740.9005 0.0000 0.0000 0.0000 213064.2550 0.0000 213064.2550 213064.2550 0.0000 206447.2501 202629.0772 404712.0000 206447.2501 202629.0772 BRACKET: 2.36801e-08 188.109 -8.86566e+10 -7.84358e+10 -7.23983e+10 ENERGY: 43773 30783.9965 5129.2233 45.8132 1.2182 -141735.3488 318879.4289 0.0000 0.0000 0.0000 213104.3312 0.0000 213104.3312 213104.3312 0.0000 206561.8271 202510.3257 404712.0000 206561.8271 202510.3257 BRACKET: 1.46351e-08 40.0763 -8.22724e+10 -7.84358e+10 -7.23983e+10 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 2.35932e+07 ENERGY: 43774 31028.9558 5146.4825 45.8126 1.2171 -141743.2135 215677.1271 0.0000 0.0000 0.0000 110156.3816 0.0000 110156.3816 110156.3816 0.0000 135439.5039 143925.6139 404712.0000 135439.5039 143925.6139 ENERGY: 43775 31404.3488 5169.9294 45.8120 1.2160 -141757.1628 190828.0581 0.0000 0.0000 0.0000 85692.2015 0.0000 85692.2015 85692.2015 0.0000 118205.8736 126605.3530 404712.0000 118205.8736 126605.3530 ENERGY: 43776 32546.5373 5240.1627 45.8108 1.2137 -141817.3379 172986.5712 0.0000 0.0000 0.0000 69002.9580 0.0000 69002.9580 69002.9580 0.0000 105621.7774 113988.8837 404712.0000 105621.7774 113988.8837 ENERGY: 43777 36976.7606 5516.9413 45.8085 1.2092 -142108.7674 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 404712.0000 99999999.9999 99999999.9999 BRACKET: 6e-06 5.00426e+08 -1.80904e+10 1.41588e+10 -2.86575e+10 ENERGY: 43778 32126.3018 5213.0677 45.8112 1.2144 -141792.0804 172604.0465 0.0000 0.0000 0.0000 68198.3612 0.0000 68198.3612 68198.3612 0.0000 105462.4547 113550.1305 404712.0000 105462.4547 113550.1305 BRACKET: 2e-06 17493.8 -1.80904e+10 -6.37504e+09 1.41588e+10 ENERGY: 43779 32293.9541 5223.7030 45.8110 1.2141 -141801.6727 171362.7913 0.0000 0.0000 0.0000 67125.8009 0.0000 67125.8009 67125.8009 0.0000 104566.1131 112661.6275 404712.0000 104566.1131 112661.6275 BRACKET: 6.29185e-07 1877.16 -6.37504e+09 -1.3579e+09 1.41588e+10 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43780 32319.4729 5225.3439 45.8110 1.2141 -141803.1876 171304.0513 0.0000 0.0000 0.0000 67092.7056 0.0000 67092.7056 67092.7056 0.0000 104519.3948 112623.6686 404712.0000 104519.3948 112623.6686 BRACKET: 3.67154e-07 1910.25 -1.3579e+09 -3.44672e+08 1.41588e+10 ENERGY: 43781 32341.4208 5226.7596 45.8110 1.2140 -141804.5020 171285.9504 0.0000 0.0000 0.0000 67096.6538 0.0000 67096.6538 67096.6538 0.0000 104501.5555 112615.6363 404712.0000 104501.5555 112615.6363 BRACKET: 7.13876e-08 33.0953 -1.3579e+09 -3.44672e+08 5.97774e+08 ENERGY: 43782 32327.5911 5225.8671 45.8110 1.2141 -141803.6724 171293.7590 0.0000 0.0000 0.0000 67090.5698 0.0000 67090.5698 67090.5698 0.0000 104510.2986 112617.9386 404712.0000 104510.2986 112617.9386 BRACKET: 3.28629e-08 6.08395 -3.44672e+08 -4.15607e+06 5.97774e+08 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 2e-06 GRADIENT TOLERANCE: 1.22675e+06 ENERGY: 43783 32388.8766 5242.7035 45.8098 1.2118 -141811.8560 152347.9914 0.0000 0.0000 0.0000 48214.7372 0.0000 48214.7372 48214.7372 0.0000 91385.8237 99543.7774 404712.0000 91385.8237 99543.7774 ENERGY: 43784 32478.2365 5262.8624 45.8087 1.2096 -141822.2615 139307.3303 0.0000 0.0000 0.0000 35273.1859 0.0000 35273.1859 35273.1859 0.0000 82326.0220 90308.0531 404712.0000 82326.0220 90308.0531 ENERGY: 43785 32741.2674 5312.0899 45.8063 1.2051 -141846.8968 120234.1344 0.0000 0.0000 0.0000 16487.6063 0.0000 16487.6063 16487.6063 0.0000 69028.2755 76608.1240 404712.0000 69028.2755 76608.1240 ENERGY: 43786 33609.5409 5435.7142 45.8017 1.1963 -141901.6616 98292.9541 0.0000 0.0000 0.0000 -4516.4542 0.0000 -4516.4542 -4516.4542 0.0000 53560.1327 60921.2471 404712.0000 53560.1327 60921.2471 ENERGY: 43787 36851.3263 5767.6347 45.7928 1.1793 -141973.1968 3124806.4957 0.0000 0.0000 0.0000 3025499.2320 0.0000 3025499.2320 3025499.2320 0.0000 2131993.2691 2142116.4285 404712.0000 2131993.2691 2142116.4285 BRACKET: 2.4e-05 3.03002e+06 -3.92141e+09 -9.88954e+08 8.54084e+09 ENERGY: 43788 33839.6448 5463.3595 45.8008 1.1946 -141912.3639 97415.1167 0.0000 0.0000 0.0000 -5147.2475 0.0000 -5147.2475 -5147.2475 0.0000 52876.0469 60469.3827 404712.0000 52876.0469 60469.3827 BRACKET: 1.6e-05 3.03065e+06 -9.88954e+08 3.05031e+08 8.54084e+09 ENERGY: 43789 33787.8023 5457.2402 45.8010 1.1950 -141910.0601 97424.6337 0.0000 0.0000 0.0000 -5193.3880 0.0000 -5193.3880 -5193.3880 0.0000 52900.3457 60424.9118 404712.0000 52900.3457 60424.9118 BRACKET: 1.6e-06 676.934 -9.88954e+08 -3.41739e+07 3.05031e+08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43790 33793.0832 5457.8662 45.8010 1.1950 -141910.2974 97418.3309 0.0000 0.0000 0.0000 -5194.0212 0.0000 -5194.0212 -5194.0212 0.0000 52894.1380 60425.2117 404712.0000 52894.1380 60425.2117 BRACKET: 3.48968e-07 46.7737 -3.41739e+07 -1.11203e+06 3.05031e+08 NEW SEARCH DIRECTION INITIAL STEP: 8e-06 GRADIENT TOLERANCE: 659353 ENERGY: 43791 33692.5875 5505.1551 45.7967 1.1868 -141992.9205 81733.2139 0.0000 0.0000 0.0000 -21014.9804 0.0000 -21014.9804 -21014.9804 0.0000 41982.8388 48718.8721 404712.0000 41982.8388 48718.8721 ENERGY: 43792 33748.5541 5582.3371 45.7925 1.1789 -142058.7280 73688.2549 0.0000 0.0000 0.0000 -28992.6105 0.0000 -28992.6105 -28992.6105 0.0000 36313.1740 42880.7366 404712.0000 36313.1740 42880.7366 ENERGY: 43793 34196.2923 5681.2583 45.7842 1.1633 -142161.0084 62858.6049 0.0000 0.0000 0.0000 -39377.9054 0.0000 -39377.9054 -39377.9054 0.0000 28537.3158 35066.0551 404712.0000 28537.3158 35066.0551 ENERGY: 43794 36545.7141 6155.2828 45.7684 1.1340 -142266.5765 2748993.3211 0.0000 0.0000 0.0000 2649474.6440 0.0000 2649474.6440 2649474.6440 0.0000 1873172.4968 1881284.8259 404712.0000 1873172.4968 1881284.8259 BRACKET: 2.96977e-05 2.68885e+06 -1.37949e+09 -6.75415e+08 1.16059e+10 ENERGY: 43795 34308.1294 5714.1232 45.7826 1.1603 -142177.8326 61641.6774 0.0000 0.0000 0.0000 -40466.9598 0.0000 -40466.9598 -40466.9598 0.0000 27627.5872 34207.3170 404712.0000 27627.5872 34207.3170 BRACKET: 1.97984e-05 2.68994e+06 -6.75415e+08 -4.03242e+08 1.16059e+10 ENERGY: 43796 34423.0562 5751.2776 45.7811 1.1576 -142191.9934 61119.9057 0.0000 0.0000 0.0000 -40850.8152 0.0000 -40850.8152 -40850.8152 0.0000 27200.9150 33869.1306 404712.0000 27200.9150 33869.1306 BRACKET: 1.78186e-05 2.69033e+06 -4.03242e+08 1.12304e+07 1.16059e+10 ENERGY: 43797 34410.7780 5747.3705 45.7813 1.1579 -142190.6210 61137.4928 0.0000 0.0000 0.0000 -40848.0405 0.0000 -40848.0405 -40848.0405 0.0000 27219.8904 33876.5187 404712.0000 27219.8904 33876.5187 BRACKET: 1.62149e-05 2.69033e+06 -4.18421e+07 1.12304e+07 1.16059e+10 ENERGY: 43798 34420.4681 5750.4563 45.7811 1.1577 -142191.7059 61122.8218 0.0000 0.0000 0.0000 -40851.0209 0.0000 -40851.0209 -40851.0209 0.0000 27204.3695 33870.0951 404712.0000 27204.3695 33870.0951 BRACKET: 1.78186e-07 2.98034 -4.18421e+07 -158200 1.12304e+07 NEW SEARCH DIRECTION INITIAL STEP: 1.6e-05 GRADIENT TOLERANCE: 67596.1 ENERGY: 43799 33384.3010 5730.0481 45.7728 1.1427 -142327.3407 55720.5613 0.0000 0.0000 0.0000 -47445.5150 0.0000 -47445.5150 -47445.5150 0.0000 23505.0478 29836.6686 404712.0000 23505.0478 29836.6686 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43800 32424.2684 5736.7089 45.7647 1.1282 -142455.5687 52227.2403 0.0000 0.0000 0.0000 -52020.4582 0.0000 -52020.4582 -52020.4582 0.0000 21108.1431 27267.6218 404712.0000 21108.1431 27267.6218 WRITING COORDINATES TO RESTART FILE AT STEP 43800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43800 FINISHED WRITING RESTART VELOCITIES ENERGY: 43801 30716.0100 5816.2013 45.7493 1.1012 -142695.4101 46833.6254 0.0000 0.0000 0.0000 -59282.7229 0.0000 -59282.7229 -59282.7229 0.0000 17369.9104 23311.4630 404712.0000 17369.9104 23311.4630 ENERGY: 43802 28110.3535 5865.7183 45.7219 1.0539 -143125.3789 39425.5117 0.0000 0.0000 0.0000 -69677.0196 0.0000 -69677.0196 -69677.0196 0.0000 12040.7504 17853.9186 404712.0000 12040.7504 17853.9186 ENERGY: 43803 28012.0762 6497.3727 45.6799 0.9871 -143843.5246 33347.5572 0.0000 0.0000 0.0000 -75939.8516 0.0000 -75939.8516 -75939.8516 0.0000 6540.6040 13347.0965 404712.0000 6540.6040 13347.0965 ENERGY: 43804 54287.5881 8854.6455 45.6469 0.9636 -145032.0717 20491979.3937 0.0000 0.0000 0.0000 20410136.1660 0.0000 20410136.1660 20410136.1660 0.0000 14054143.9780 14064872.6200 404712.0000 14054143.9780 14064872.6200 BRACKET: 0.000328951 2.04861e+07 -1.42483e+08 6.12362e+07 1.0961e+09 ENERGY: 43805 27342.5357 6267.8860 45.6891 1.0008 -143672.5934 33692.2315 0.0000 0.0000 0.0000 -76323.2503 0.0000 -76323.2503 -76323.2503 0.0000 7231.0000 13573.3544 404712.0000 7231.0000 13573.3544 BRACKET: 0.00010965 6646.23 -1.42483e+08 -2.0273e+07 6.12362e+07 ENERGY: 43806 27484.9461 6335.3734 45.6862 0.9965 -143724.8901 33431.6020 0.0000 0.0000 0.0000 -76426.2859 0.0000 -76426.2859 -76426.2859 0.0000 6924.2627 13379.5163 404712.0000 6924.2627 13379.5163 BRACKET: 2.83668e-05 486.434 -2.0273e+07 -3.38979e+06 6.12362e+07 ENERGY: 43807 27525.1517 6351.3395 45.6855 0.9955 -143736.9725 33385.1987 0.0000 0.0000 0.0000 -76428.6016 0.0000 -76428.6016 -76428.6016 0.0000 6861.5430 13345.6160 404712.0000 6861.5430 13345.6160 BRACKET: 1.98569e-05 488.75 -3.38979e+06 1.10467e+06 6.12362e+07