Info: NAMD 2.6 for Linux-amd64 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 Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 50900 for net-linux-amd64-iccstatic Info: Built Wed Aug 30 12:54:51 CDT 2006 by jim on belfast.ks.uiuc.edu Info: 1 NAMD 2.6 Linux-amd64 1 lome.ks.uiuc.edu yingyin Info: Running on 1 processors. Info: 7604 kB of memory in use. Info: Memory usage based on mallinfo Info: Configuration file is ubq_ws_eq.conf TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 10 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: 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: MIN ATOMS PER PATCH 100 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME ubq_ws_eq.dcd Info: DCD FREQUENCY 250 Info: DCD FIRST STEP 250 Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME ubq_ws_eq Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME ubq_ws_eq.restart Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 13.5 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 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 1000 Info: PRESSURE OUTPUT STEPS 100 Info: SPHERICAL BOUNDARY CONDITIONS ACTIVE Info: RADIUS #1 26 Info: FORCE CONSTANT #1 10 Info: EXPONENT #1 2 Info: SPHERE BOUNDARY CENTER(30.3082, 28.805, 15.354) Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 5 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS 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 1192664864 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ../common/ubq_ws.pdb Info: STRUCTURE FILE ../common/ubq_ws.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS ../common/par_all27_prot_lipid.inp Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 180 BONDS Info: 447 ANGLES Info: 566 DIHEDRAL Info: 46 IMPROPER Info: 6 CROSSTERM Info: 119 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 6682 ATOMS Info: 4871 BONDS Info: 4074 ANGLES Info: 3293 DIHEDRALS Info: 204 IMPROPERS Info: 74 CROSSTERMS Info: 0 EXCLUSIONS Info: 6080 RIGID BONDS Info: 13966 DEGREES OF FREEDOM Info: 2419 HYDROGEN GROUPS Info: TOTAL MASS = 41298.8 amu Info: TOTAL CHARGE = 1.00955e-06 e Info: ***************************** Info: Entering startup phase 0 with 7604 kB of memory in use. Info: Entering startup phase 1 with 7604 kB of memory in use. Info: Entering startup phase 2 with 7604 kB of memory in use. Info: Entering startup phase 3 with 7604 kB of memory in use. Info: PATCH GRID IS 3 BY 3 BY 3 Info: REMOVING COM VELOCITY 0.0879591 0.114937 -0.0605256 Info: LARGEST PATCH (13) HAS 449 ATOMS Info: CREATING 443 COMPUTE OBJECTS Info: Entering startup phase 4 with 7604 kB of memory in use. Info: Entering startup phase 5 with 7604 kB of memory in use. Info: Entering startup phase 6 with 7604 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 7604 kB of memory in use. Info: CREATING 443 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 1.69407e-21 AT 11.9974 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 1.13046e-16 AT 11.9974 Info: Entering startup phase 8 with 8116 kB of memory in use. Info: Finished startup with 11708 kB of memory in use. TCL: Minimizing for 100 steps PRESSURE: 0 0 0 0 0 0 0 0 0 0 GPRESSURE: 0 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 0 1947.9207 1238.5705 263.8635 10.7301 -18781.7697 1984.0070 71.1903 0.0000 0.0000 -13265.4876 0.0000 -13265.4876 -13265.4876 0.0000 INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 2404.68 PRESSURE: 1 0 0 0 0 0 0 0 0 0 GPRESSURE: 1 0 0 0 0 0 0 0 0 0 ENERGY: 1 1942.6174 1237.6136 263.8559 10.7135 -18782.3966 1967.2297 71.1841 0.0000 0.0000 -13289.1824 0.0000 -13289.1824 -13289.1824 0.0000 PRESSURE: 2 0 0 0 0 0 0 0 0 0 GPRESSURE: 2 0 0 0 0 0 0 0 0 0 ENERGY: 2 1937.3287 1236.6592 263.8484 10.6974 -18783.0238 1951.1168 71.1778 0.0000 0.0000 -13312.1955 0.0000 -13312.1955 -13312.1955 0.0000 PRESSURE: 3 0 0 0 0 0 0 0 0 0 GPRESSURE: 3 0 0 0 0 0 0 0 0 0 ENERGY: 3 1926.7946 1234.7574 263.8338 10.6664 -18784.2787 1920.7574 71.1653 0.0000 0.0000 -13356.3038 0.0000 -13356.3038 -13356.3038 0.0000 PRESSURE: 4 0 0 0 0 0 0 0 0 0 GPRESSURE: 4 0 0 0 0 0 0 0 0 0 ENERGY: 4 1905.8999 1230.9826 263.8059 10.6094 -18786.7905 1866.7084 71.1403 0.0000 0.0000 -13437.6440 0.0000 -13437.6440 -13437.6440 0.0000 PRESSURE: 5 0 0 0 0 0 0 0 0 0 GPRESSURE: 5 0 0 0 0 0 0 0 0 0 ENERGY: 5 1864.8004 1223.5484 263.7555 10.5154 -18791.8223 1780.0491 71.0904 0.0000 0.0000 -13578.0631 0.0000 -13578.0631 -13578.0631 0.0000 PRESSURE: 6 0 0 0 0 0 0 0 0 0 GPRESSURE: 6 0 0 0 0 0 0 0 0 0 ENERGY: 6 1785.3332 1209.1470 263.6750 10.4075 -18801.9135 1663.5157 70.9907 0.0000 0.0000 -13798.8444 0.0000 -13798.8444 -13798.8444 0.0000 PRESSURE: 7 0 0 0 0 0 0 0 0 0 GPRESSURE: 7 0 0 0 0 0 0 0 0 0 ENERGY: 7 1637.1176 1182.2527 263.5890 10.5107 -18822.1814 1539.4377 70.7921 0.0000 0.0000 -14118.4817 0.0000 -14118.4817 -14118.4817 0.0000 PRESSURE: 8 0 0 0 0 0 0 0 0 0 GPRESSURE: 8 0 0 0 0 0 0 0 0 0 ENERGY: 8 1382.1412 1136.4366 263.6477 11.9706 -18862.8978 1426.7438 70.3974 0.0000 0.0000 -14571.5606 0.0000 -14571.5606 -14571.5606 0.0000 PRESSURE: 9 0 0 0 0 0 0 0 0 0 GPRESSURE: 9 0 0 0 0 0 0 0 0 0 ENERGY: 9 1031.1959 1078.8920 264.1119 19.5294 -18944.2822 1325.4522 69.6187 0.0000 0.0000 -15155.4820 0.0000 -15155.4820 -15155.4820 0.0000 PRESSURE: 10 0 0 0 0 0 0 0 0 0 GPRESSURE: 10 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 10 1010.7813 1069.2955 263.2527 47.8858 -19104.9684 1251.8551 68.1033 0.0000 0.0000 -15393.7947 0.0000 -15393.7947 -15393.7947 0.0000 PRESSURE: 11 0 0 0 0 0 0 0 0 0 GPRESSURE: 11 0 0 0 0 0 0 0 0 0 ENERGY: 11 4768.3542 1227.9641 267.4980 116.0433 -19419.7706 131555.1895 65.2368 0.0000 0.0000 118580.5153 0.0000 118580.5153 118580.5153 0.0000 BRACKET: 0.000768 133974 -3.27375e+06 1.47662e+06 3.35817e+08 PRESSURE: 12 0 0 0 0 0 0 0 0 0 GPRESSURE: 12 0 0 0 0 0 0 0 0 0 ENERGY: 12 907.9736 1065.9696 264.1648 37.9172 -19056.0096 1263.3621 68.5621 0.0000 0.0000 -15448.0602 0.0000 -15448.0602 -15448.0602 0.0000 BRACKET: 0.000256 292.578 -3.27375e+06 -40719.8 1.47662e+06 PRESSURE: 13 0 0 0 0 0 0 0 0 0 GPRESSURE: 13 0 0 0 0 0 0 0 0 0 ENERGY: 13 913.4944 1066.3984 264.0496 38.8780 -19060.9178 1261.7531 68.5160 0.0000 0.0000 -15447.8282 0.0000 -15447.8282 -15447.8282 0.0000 BRACKET: 0.000185344 292.578 -3.27375e+06 -40719.8 99822.1 PRESSURE: 14 0 0 0 0 0 0 0 0 0 GPRESSURE: 14 0 0 0 0 0 0 0 0 0 ENERGY: 14 909.4684 1066.0925 264.1343 38.1946 -19057.4319 1262.8868 68.5488 0.0000 0.0000 -15448.1065 0.0000 -15448.1065 -15448.1065 0.0000 BRACKET: 7.85067e-06 0.278307 -40719.8 4.63739 99822.1 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 4e-06 GRADIENT TOLERANCE: 244.808 PRESSURE: 15 0 0 0 0 0 0 0 0 0 GPRESSURE: 15 0 0 0 0 0 0 0 0 0 ENERGY: 15 903.5643 1064.6787 264.1067 37.7888 -19058.9929 1262.4570 68.5382 0.0000 0.0000 -15457.8592 0.0000 -15457.8592 -15457.8592 0.0000 PRESSURE: 16 0 0 0 0 0 0 0 0 0 GPRESSURE: 16 0 0 0 0 0 0 0 0 0 ENERGY: 16 897.7242 1063.2734 264.0794 37.3878 -19060.5538 1262.0286 68.5277 0.0000 0.0000 -15467.5327 0.0000 -15467.5327 -15467.5327 0.0000 PRESSURE: 17 0 0 0 0 0 0 0 0 0 GPRESSURE: 17 0 0 0 0 0 0 0 0 0 ENERGY: 17 886.2364 1060.4887 264.0260 36.5995 -19063.6756 1261.1763 68.5065 0.0000 0.0000 -15486.6421 0.0000 -15486.6421 -15486.6421 0.0000 PRESSURE: 18 0 0 0 0 0 0 0 0 0 GPRESSURE: 18 0 0 0 0 0 0 0 0 0 ENERGY: 18 864.0300 1055.0226 263.9243 35.0775 -19069.9192 1259.4889 68.4643 0.0000 0.0000 -15523.9117 0.0000 -15523.9117 -15523.9117 0.0000 PRESSURE: 19 0 0 0 0 0 0 0 0 0 GPRESSURE: 19 0 0 0 0 0 0 0 0 0 ENERGY: 19 822.6953 1044.5044 263.7410 32.2427 -19082.4063 1256.1834 68.3800 0.0000 0.0000 -15594.6595 0.0000 -15594.6595 -15594.6595 0.0000 PRESSURE: 20 0 0 0 0 0 0 0 0 0 GPRESSURE: 20 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 20 752.3442 1025.1335 263.4531 27.3435 -19107.3808 1249.8494 68.2116 0.0000 0.0000 -15721.0455 0.0000 -15721.0455 -15721.0455 0.0000 PRESSURE: 21 0 0 0 0 0 0 0 0 0 GPRESSURE: 21 0 0 0 0 0 0 0 0 0 ENERGY: 21 660.9209 993.1226 263.1055 20.1426 -19157.3305 1238.2926 67.8762 0.0000 0.0000 -15913.8701 0.0000 -15913.8701 -15913.8701 0.0000 PRESSURE: 22 0 0 0 0 0 0 0 0 0 GPRESSURE: 22 0 0 0 0 0 0 0 0 0 ENERGY: 22 674.4407 956.4919 262.8249 13.0996 -19257.2236 1219.8050 67.2103 0.0000 0.0000 -16063.3511 0.0000 -16063.3511 -16063.3511 0.0000 PRESSURE: 23 0 0 0 0 0 0 0 0 0 GPRESSURE: 23 0 0 0 0 0 0 0 0 0 ENERGY: 23 1448.8832 995.8604 262.5663 15.5377 -19456.9644 1205.8936 65.8988 0.0000 0.0000 -15462.3244 0.0000 -15462.3244 -15462.3244 0.0000 BRACKET: 0.000768 601.027 -1.19632e+06 23153.6 2.22103e+06 PRESSURE: 24 0 0 0 0 0 0 0 0 0 GPRESSURE: 24 0 0 0 0 0 0 0 0 0 ENERGY: 24 661.3867 958.4920 262.8416 13.4741 -19247.2347 1221.3607 67.2766 0.0000 0.0000 -16062.4030 0.0000 -16062.4030 -16062.4030 0.0000 BRACKET: 0.0005376 601.027 -97288.2 23153.6 2.22103e+06 PRESSURE: 25 0 0 0 0 0 0 0 0 0 GPRESSURE: 25 0 0 0 0 0 0 0 0 0 ENERGY: 25 671.7295 956.8477 262.8280 13.1670 -19255.3023 1220.0989 67.2230 0.0000 0.0000 -16063.4082 0.0000 -16063.4082 -16063.4082 0.0000 BRACKET: 2.56e-05 1.00515 -97288.2 17.8735 23153.6 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 1.6e-05 GRADIENT TOLERANCE: 104.761 PRESSURE: 26 0 0 0 0 0 0 0 0 0 GPRESSURE: 26 0 0 0 0 0 0 0 0 0 ENERGY: 26 665.0765 953.6963 262.8316 13.0653 -19260.3100 1218.4695 67.1927 0.0000 0.0000 -16079.9782 0.0000 -16079.9782 -16079.9782 0.0000 PRESSURE: 27 0 0 0 0 0 0 0 0 0 GPRESSURE: 27 0 0 0 0 0 0 0 0 0 ENERGY: 27 658.7251 950.6048 262.8367 12.9694 -19265.3171 1216.8542 67.1624 0.0000 0.0000 -16096.1646 0.0000 -16096.1646 -16096.1646 0.0000 PRESSURE: 28 0 0 0 0 0 0 0 0 0 GPRESSURE: 28 0 0 0 0 0 0 0 0 0 ENERGY: 28 646.9258 944.6022 262.8512 12.7951 -19275.3297 1213.6654 67.1019 0.0000 0.0000 -16127.3881 0.0000 -16127.3881 -16127.3881 0.0000 PRESSURE: 29 0 0 0 0 0 0 0 0 0 GPRESSURE: 29 0 0 0 0 0 0 0 0 0 ENERGY: 29 626.9336 933.3296 262.8949 12.5139 -19295.3478 1207.4506 66.9809 0.0000 0.0000 -16185.2442 0.0000 -16185.2442 -16185.2442 0.0000 PRESSURE: 30 0 0 0 0 0 0 0 0 0 GPRESSURE: 30 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 30 601.3059 913.7998 263.0236 12.2108 -19335.3557 1195.6362 66.7398 0.0000 0.0000 -16282.6396 0.0000 -16282.6396 -16282.6396 0.0000 PRESSURE: 31 0 0 0 0 0 0 0 0 0 GPRESSURE: 31 0 0 0 0 0 0 0 0 0 ENERGY: 31 606.8268 887.5463 263.3764 12.6329 -19415.2593 1174.2201 66.2604 0.0000 0.0000 -16404.3964 0.0000 -16404.3964 -16404.3964 0.0000 PRESSURE: 32 0 0 0 0 0 0 0 0 0 GPRESSURE: 32 0 0 0 0 0 0 0 0 0 ENERGY: 32 838.6466 892.7289 264.5939 19.5177 -19574.5956 1138.7175 65.3131 0.0000 0.0000 -16355.0780 0.0000 -16355.0780 -16355.0780 0.0000 BRACKET: 0.000768 121.757 -665676 -285635 482407 PRESSURE: 33 0 0 0 0 0 0 0 0 0 GPRESSURE: 33 0 0 0 0 0 0 0 0 0 ENERGY: 33 659.5840 879.9767 263.7214 13.9744 -19474.9107 1159.9008 65.9043 0.0000 0.0000 -16431.8491 0.0000 -16431.8491 -16431.8491 0.0000 BRACKET: 0.000512 76.7711 -285635 -976.986 482407 PRESSURE: 34 0 0 0 0 0 0 0 0 0 GPRESSURE: 34 0 0 0 0 0 0 0 0 0 ENERGY: 34 672.4203 879.7831 263.7888 14.3075 -19484.8904 1157.6314 65.8449 0.0000 0.0000 -16431.1142 0.0000 -16431.1142 -16431.1142 0.0000 BRACKET: 0.000223496 27.4527 -285635 -976.986 46836 PRESSURE: 35 0 0 0 0 0 0 0 0 0 GPRESSURE: 35 0 0 0 0 0 0 0 0 0 ENERGY: 35 660.8163 879.9431 263.7280 14.0061 -19475.9088 1159.6723 65.8984 0.0000 0.0000 -16431.8445 0.0000 -16431.8445 -16431.8445 0.0000 BRACKET: 0.000194646 27.4527 -285635 -976.986 3801.57 PRESSURE: 36 0 0 0 0 0 0 0 0 0 GPRESSURE: 36 0 0 0 0 0 0 0 0 0 ENERGY: 36 659.8350 879.9696 263.7227 13.9808 -19475.1147 1159.8540 65.9031 0.0000 0.0000 -16431.8494 0.0000 -16431.8494 -16431.8494 0.0000 BRACKET: 3.2056e-06 0.00484726 -976.986 -0.0265865 3801.57 NEW SEARCH DIRECTION INITIAL STEP: 6.4e-05 GRADIENT TOLERANCE: 104.312 PRESSURE: 37 0 0 0 0 0 0 0 0 0 GPRESSURE: 37 0 0 0 0 0 0 0 0 0 ENERGY: 37 654.4319 874.6952 263.8104 13.6378 -19493.6704 1156.2697 65.7899 0.0000 0.0000 -16465.0355 0.0000 -16465.0355 -16465.0355 0.0000 PRESSURE: 38 0 0 0 0 0 0 0 0 0 GPRESSURE: 38 0 0 0 0 0 0 0 0 0 ENERGY: 38 649.1816 869.6684 263.9038 13.3157 -19512.2147 1152.7420 65.6769 0.0000 0.0000 -16497.7263 0.0000 -16497.7263 -16497.7263 0.0000 PRESSURE: 39 0 0 0 0 0 0 0 0 0 GPRESSURE: 39 0 0 0 0 0 0 0 0 0 ENERGY: 39 639.1397 860.3604 264.1075 12.7341 -19549.2693 1145.8532 65.4515 0.0000 0.0000 -16561.6229 0.0000 -16561.6229 -16561.6229 0.0000 PRESSURE: 40 0 0 0 0 0 0 0 0 0 GPRESSURE: 40 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 40 620.8932 844.7456 264.5823 11.8207 -19623.2422 1132.7190 65.0032 0.0000 0.0000 -16683.4782 0.0000 -16683.4782 -16683.4782 0.0000 PRESSURE: 41 0 0 0 0 0 0 0 0 0 GPRESSURE: 41 0 0 0 0 0 0 0 0 0 ENERGY: 41 591.7904 825.6591 265.7922 10.9917 -19770.6427 1108.8615 64.1164 0.0000 0.0000 -16903.4314 0.0000 -16903.4314 -16903.4314 0.0000 PRESSURE: 42 0 0 0 0 0 0 0 0 0 GPRESSURE: 42 0 0 0 0 0 0 0 0 0 ENERGY: 42 563.7407 837.0279 269.1796 13.3350 -20063.2604 1069.7734 62.3817 0.0000 0.0000 -17247.8220 0.0000 -17247.8220 -17247.8220 0.0000 PRESSURE: 43 0 0 0 0 0 0 0 0 0 GPRESSURE: 43 0 0 0 0 0 0 0 0 0 ENERGY: 43 636.8184 1064.3690 279.4898 34.5223 -20639.7537 1020.7924 59.0681 0.0000 0.0000 -17544.6937 0.0000 -17544.6937 -17544.6937 0.0000 PRESSURE: 44 0 0 0 0 0 0 0 0 0 GPRESSURE: 44 0 0 0 0 0 0 0 0 0 ENERGY: 44 1418.3014 2377.1068 312.2437 150.7833 -21757.7557 1018.5531 53.0591 0.0000 0.0000 -16427.7084 0.0000 -16427.7084 -16427.7084 0.0000 BRACKET: 0.00307695 1116.99 -546418 -26656.8 1.15245e+06 PRESSURE: 45 0 0 0 0 0 0 0 0 0 GPRESSURE: 45 0 0 0 0 0 0 0 0 0 ENERGY: 45 673.9680 1143.4356 282.1105 41.5383 -20753.6548 1015.1211 58.4301 0.0000 0.0000 -17539.0511 0.0000 -17539.0511 -17539.0511 0.0000 BRACKET: 0.00123078 296.872 -546418 -26656.8 81967.1 PRESSURE: 46 0 0 0 0 0 0 0 0 0 GPRESSURE: 46 0 0 0 0 0 0 0 0 0 ENERGY: 46 645.2202 1082.7715 280.1174 36.1595 -20667.8251 1019.2769 58.9103 0.0000 0.0000 -17545.3693 0.0000 -17545.3693 -17545.3693 0.0000 BRACKET: 0.00020513 6.31811 -26656.8 -91.1628 81967.1 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 62.4313 PRESSURE: 47 0 0 0 0 0 0 0 0 0 GPRESSURE: 47 0 0 0 0 0 0 0 0 0 ENERGY: 47 610.5525 1072.6568 279.7579 34.2159 -20697.8014 1013.9877 58.4939 0.0000 0.0000 -17628.1368 0.0000 -17628.1368 -17628.1368 0.0000 PRESSURE: 48 0 0 0 0 0 0 0 0 0 GPRESSURE: 48 0 0 0 0 0 0 0 0 0 ENERGY: 48 581.2215 1064.6157 279.4355 32.3575 -20727.5938 1009.0134 58.0797 0.0000 0.0000 -17702.8705 0.0000 -17702.8705 -17702.8705 0.0000 PRESSURE: 49 0 0 0 0 0 0 0 0 0 GPRESSURE: 49 0 0 0 0 0 0 0 0 0 ENERGY: 49 538.4579 1054.8438 278.8918 28.9059 -20786.6282 1000.0023 57.2580 0.0000 0.0000 -17828.2685 0.0000 -17828.2685 -17828.2685 0.0000 PRESSURE: 50 0 0 0 0 0 0 0 0 0 GPRESSURE: 50 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.154136 s/step 0.891992 days/ns 14580 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 50 515.9513 1060.9618 278.1565 23.1467 -20902.4983 985.6977 55.6416 0.0000 0.0000 -17982.9428 0.0000 -17982.9428 -17982.9428 0.0000 PRESSURE: 51 0 0 0 0 0 0 0 0 0 GPRESSURE: 51 0 0 0 0 0 0 0 0 0 ENERGY: 51 721.2726 1177.0062 278.0239 17.2769 -21125.4616 971.9134 52.5163 0.0000 0.0000 -17907.4524 0.0000 -17907.4524 -17907.4524 0.0000 BRACKET: 0.00166815 154.674 -393368 -162996 299737 PRESSURE: 52 0 0 0 0 0 0 0 0 0 GPRESSURE: 52 0 0 0 0 0 0 0 0 0 ENERGY: 52 550.3271 1086.1072 277.9010 20.1148 -20982.5383 978.5695 54.5220 0.0000 0.0000 -18014.9967 0.0000 -18014.9967 -18014.9967 0.0000 BRACKET: 0.0011121 107.544 -162996 -259.863 299737 PRESSURE: 53 0 0 0 0 0 0 0 0 0 GPRESSURE: 53 0 0 0 0 0 0 0 0 0 ENERGY: 53 561.1304 1092.5905 277.8777 19.6630 -20997.0509 977.5297 54.3187 0.0000 0.0000 -18013.9409 0.0000 -18013.9409 -18013.9409 0.0000 BRACKET: 0.000464517 32.054 -162996 -259.863 29610.4 PRESSURE: 54 0 0 0 0 0 0 0 0 0 GPRESSURE: 54 0 0 0 0 0 0 0 0 0 ENERGY: 54 551.3447 1086.7294 277.8984 20.0681 -20983.9918 978.4618 54.5017 0.0000 0.0000 -18014.9878 0.0000 -18014.9878 -18014.9878 0.0000 BRACKET: 0.000399759 32.054 -162996 -259.863 2726.43 PRESSURE: 55 0 0 0 0 0 0 0 0 0 GPRESSURE: 55 0 0 0 0 0 0 0 0 0 ENERGY: 55 550.4283 1086.1691 277.9008 20.1101 -20982.6837 978.5587 54.5200 0.0000 0.0000 -18014.9968 0.0000 -18014.9968 -18014.9968 0.0000 BRACKET: 7.19536e-06 0.00895335 -259.863 38.7585 2726.43 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 76.3829 PRESSURE: 56 0 0 0 0 0 0 0 0 0 GPRESSURE: 56 0 0 0 0 0 0 0 0 0 ENERGY: 56 505.5621 1036.6576 275.4652 15.5638 -21136.7657 971.4119 52.7836 0.0000 0.0000 -18279.3215 0.0000 -18279.3215 -18279.3215 0.0000 PRESSURE: 57 0 0 0 0 0 0 0 0 0 GPRESSURE: 57 0 0 0 0 0 0 0 0 0 ENERGY: 57 520.2144 1013.7361 274.3854 17.4774 -21288.4737 970.1645 51.0932 0.0000 0.0000 -18441.4027 0.0000 -18441.4027 -18441.4027 0.0000 PRESSURE: 58 0 0 0 0 0 0 0 0 0 GPRESSURE: 58 0 0 0 0 0 0 0 0 0 ENERGY: 58 732.2205 1053.4670 276.2853 32.9001 -21584.7369 985.0061 47.8457 0.0000 0.0000 -18457.0122 0.0000 -18457.0122 -18457.0122 0.0000 PRESSURE: 59 0 0 0 0 0 0 0 0 0 GPRESSURE: 59 0 0 0 0 0 0 0 0 0 ENERGY: 59 1968.2746 1514.5711 292.3348 85.9213 -22148.4736 1096.7209 41.8606 0.0000 0.0000 -17148.7902 0.0000 -17148.7902 -17148.7902 0.0000 BRACKET: 0.00248104 1308.22 -268653 234946 1.39647e+06 PRESSURE: 60 0 0 0 0 0 0 0 0 0 GPRESSURE: 60 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 60 603.2498 1020.3712 274.7744 24.3251 -21448.8090 975.2379 49.3273 0.0000 0.0000 -18501.5233 0.0000 -18501.5233 -18501.5233 0.0000 BRACKET: 0.000827012 60.1206 -268653 -1179.35 234946 PRESSURE: 61 0 0 0 0 0 0 0 0 0 GPRESSURE: 61 0 0 0 0 0 0 0 0 0 ENERGY: 61 613.7230 1022.5173 274.8794 25.0874 -21462.4940 975.9870 49.1774 0.0000 0.0000 -18501.1225 0.0000 -18501.1225 -18501.1225 0.0000 BRACKET: 0.000482531 60.1206 -268653 -1179.35 22130.1 PRESSURE: 62 0 0 0 0 0 0 0 0 0 GPRESSURE: 62 0 0 0 0 0 0 0 0 0 ENERGY: 62 604.2732 1020.5744 274.7845 24.4003 -21450.1784 975.3105 49.3123 0.0000 0.0000 -18501.5233 0.0000 -18501.5233 -18501.5233 0.0000 BRACKET: 3.82757e-05 0.400827 -1179.35 1149.01 22130.1 PRESSURE: 63 0 0 0 0 0 0 0 0 0 GPRESSURE: 63 0 0 0 0 0 0 0 0 0 ENERGY: 63 603.7675 1020.4738 274.7795 24.3631 -21449.5027 975.2746 49.3197 0.0000 0.0000 -18501.5244 0.0000 -18501.5244 -18501.5244 0.0000 BRACKET: 3.82757e-06 0.00114331 -1179.35 -0.0242154 1149.01 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 79.0093 PRESSURE: 64 0 0 0 0 0 0 0 0 0 GPRESSURE: 64 0 0 0 0 0 0 0 0 0 ENERGY: 64 640.0573 933.5938 275.4699 36.8401 -21766.3302 985.6589 45.6941 0.0000 0.0000 -18849.0161 0.0000 -18849.0161 -18849.0161 0.0000 PRESSURE: 65 0 0 0 0 0 0 0 0 0 GPRESSURE: 65 0 0 0 0 0 0 0 0 0 ENERGY: 65 1056.2113 993.9400 278.5330 59.9301 -22076.4241 1018.2029 42.3097 0.0000 0.0000 -18627.2971 0.0000 -18627.2971 -18627.2971 0.0000 BRACKET: 0.00156155 347.492 -790093 -91110.5 671524 PRESSURE: 66 0 0 0 0 0 0 0 0 0 GPRESSURE: 66 0 0 0 0 0 0 0 0 0 ENERGY: 66 669.5136 932.9332 275.7315 39.0474 -21804.3544 988.4049 45.2709 0.0000 0.0000 -18853.4530 0.0000 -18853.4530 -18853.4530 0.0000 BRACKET: 0.000780774 226.156 -91110.5 -2309.63 671524 PRESSURE: 67 0 0 0 0 0 0 0 0 0 GPRESSURE: 67 0 0 0 0 0 0 0 0 0 ENERGY: 67 694.3475 933.8154 275.9400 40.7430 -21831.7977 990.5944 44.9669 0.0000 0.0000 -18851.3907 0.0000 -18851.3907 -18851.3907 0.0000 BRACKET: 0.000163422 4.4369 -91110.5 -2309.63 62526.8 PRESSURE: 68 0 0 0 0 0 0 0 0 0 GPRESSURE: 68 0 0 0 0 0 0 0 0 0 ENERGY: 68 671.8631 932.9700 275.7516 39.2132 -21807.1011 988.6162 45.2404 0.0000 0.0000 -18853.4467 0.0000 -18853.4467 -18853.4467 0.0000 BRACKET: 0.000101687 4.4369 -91110.5 -2309.63 4150.98 PRESSURE: 69 0 0 0 0 0 0 0 0 0 GPRESSURE: 69 0 0 0 0 0 0 0 0 0 ENERGY: 69 670.3502 932.9451 275.7387 39.1065 -21805.3366 988.4803 45.2600 0.0000 0.0000 -18853.4559 0.0000 -18853.4559 -18853.4559 0.0000 BRACKET: 6.85947e-06 0.00914514 -2309.63 -0.280785 4150.98 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 53.7837 PRESSURE: 70 0 0 0 0 0 0 0 0 0 GPRESSURE: 70 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 70 631.5080 851.2620 273.9148 27.6262 -21849.2030 985.3722 43.6188 0.0000 0.0000 -19035.9011 0.0000 -19035.9011 -19035.9011 0.0000 PRESSURE: 71 0 0 0 0 0 0 0 0 0 GPRESSURE: 71 0 0 0 0 0 0 0 0 0 ENERGY: 71 650.4994 800.5825 273.0743 19.6885 -21892.6885 986.4587 42.0288 0.0000 0.0000 -19120.3563 0.0000 -19120.3563 -19120.3563 0.0000 PRESSURE: 72 0 0 0 0 0 0 0 0 0 GPRESSURE: 72 0 0 0 0 0 0 0 0 0 ENERGY: 72 857.5345 791.1150 274.2841 14.6732 -21978.5120 1001.1457 39.0008 0.0000 0.0000 -19000.7588 0.0000 -19000.7588 -19000.7588 0.0000 BRACKET: 0.0012939 119.598 -308819 -83354.5 359212 PRESSURE: 73 0 0 0 0 0 0 0 0 0 GPRESSURE: 73 0 0 0 0 0 0 0 0 0 ENERGY: 73 672.3208 789.4800 273.0309 17.6432 -21908.9176 987.9380 41.4449 0.0000 0.0000 -19127.0598 0.0000 -19127.0598 -19127.0598 0.0000 BRACKET: 0.000862601 126.301 -83354.5 484.823 359212 PRESSURE: 74 0 0 0 0 0 0 0 0 0 GPRESSURE: 74 0 0 0 0 0 0 0 0 0 ENERGY: 74 669.7808 790.3962 273.0288 17.8246 -21907.2971 987.7637 41.5030 0.0000 0.0000 -19127.0000 0.0000 -19127.0000 -19127.0000 0.0000 BRACKET: 0.000716856 126.301 -7877.8 484.823 359212 PRESSURE: 75 0 0 0 0 0 0 0 0 0 GPRESSURE: 75 0 0 0 0 0 0 0 0 0 ENERGY: 75 672.0632 789.5696 273.0307 17.6611 -21908.7556 987.9203 41.4508 0.0000 0.0000 -19127.0599 0.0000 -19127.0599 -19127.0599 0.0000 BRACKET: 1.61939e-05 0.059963 -7877.8 -351.243 484.823 PRESSURE: 76 0 0 0 0 0 0 0 0 0 GPRESSURE: 76 0 0 0 0 0 0 0 0 0 ENERGY: 76 672.1714 789.5319 273.0308 17.6536 -21908.8237 987.9277 41.4483 0.0000 0.0000 -19127.0600 0.0000 -19127.0600 -19127.0600 0.0000 BRACKET: 1.61939e-06 0.000227643 -351.243 0.00227522 484.823 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 36.7046 PRESSURE: 77 0 0 0 0 0 0 0 0 0 GPRESSURE: 77 0 0 0 0 0 0 0 0 0 ENERGY: 77 605.6515 733.5342 272.9163 13.7649 -21910.3203 982.6666 40.0498 0.0000 0.0000 -19261.7369 0.0000 -19261.7369 -19261.7369 0.0000 PRESSURE: 78 0 0 0 0 0 0 0 0 0 GPRESSURE: 78 0 0 0 0 0 0 0 0 0 ENERGY: 78 571.6608 694.5643 273.5619 13.5849 -21912.0020 980.3923 38.6905 0.0000 0.0000 -19339.5474 0.0000 -19339.5474 -19339.5474 0.0000 PRESSURE: 79 0 0 0 0 0 0 0 0 0 GPRESSURE: 79 0 0 0 0 0 0 0 0 0 ENERGY: 79 598.0476 668.1623 276.3722 24.8736 -21915.9523 984.7741 36.0865 0.0000 0.0000 -19327.6359 0.0000 -19327.6359 -19327.6359 0.0000 BRACKET: 0.00133658 77.8104 -238042 -111590 138046 PRESSURE: 80 0 0 0 0 0 0 0 0 0 GPRESSURE: 80 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 80 568.0866 674.2325 274.5966 16.6804 -21913.6671 980.8595 37.5088 0.0000 0.0000 -19361.7027 0.0000 -19361.7027 -19361.7027 0.0000 BRACKET: 0.000891053 34.0667 -111590 94.9849 138046 PRESSURE: 81 0 0 0 0 0 0 0 0 0 GPRESSURE: 81 0 0 0 0 0 0 0 0 0 ENERGY: 81 567.3219 675.6482 274.4766 16.2303 -21913.4935 980.7061 37.6256 0.0000 0.0000 -19361.4848 0.0000 -19361.4848 -19361.4848 0.0000 BRACKET: 0.000532975 34.0667 -11044.5 94.9849 138046 PRESSURE: 82 0 0 0 0 0 0 0 0 0 GPRESSURE: 82 0 0 0 0 0 0 0 0 0 ENERGY: 82 567.9990 674.3679 274.5844 16.6340 -21913.6497 980.8431 37.5204 0.0000 0.0000 -19361.7008 0.0000 -19361.7008 -19361.7008 0.0000 BRACKET: 0.000497167 34.0667 -1018.78 94.9849 138046 PRESSURE: 83 0 0 0 0 0 0 0 0 0 GPRESSURE: 83 0 0 0 0 0 0 0 0 0 ENERGY: 83 568.0778 674.2460 274.5954 16.6757 -21913.6654 980.8579 37.5099 0.0000 0.0000 -19361.7027 0.0000 -19361.7027 -19361.7027 0.0000 BRACKET: 3.97865e-06 0.00185334 -1018.78 -16.3896 94.9849 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 30.4852 PRESSURE: 84 0 0 0 0 0 0 0 0 0 GPRESSURE: 84 0 0 0 0 0 0 0 0 0 ENERGY: 84 569.3749 658.4246 274.1175 16.9247 -22002.8446 977.7435 36.2270 0.0000 0.0000 -19470.0323 0.0000 -19470.0323 -19470.0323 0.0000 PRESSURE: 85 0 0 0 0 0 0 0 0 0 GPRESSURE: 85 0 0 0 0 0 0 0 0 0 ENERGY: 85 599.9926 651.2859 273.7718 17.6243 -22092.2393 976.4496 34.9803 0.0000 0.0000 -19538.1348 0.0000 -19538.1348 -19538.1348 0.0000 PRESSURE: 86 0 0 0 0 0 0 0 0 0 GPRESSURE: 86 0 0 0 0 0 0 0 0 0 ENERGY: 86 750.0441 663.8552 273.4610 20.3672 -22271.6517 979.2505 32.5921 0.0000 0.0000 -19552.0816 0.0000 -19552.0816 -19552.0816 0.0000 PRESSURE: 87 0 0 0 0 0 0 0 0 0 GPRESSURE: 87 0 0 0 0 0 0 0 0 0 ENERGY: 87 1416.3390 802.4682 274.7161 31.1202 -22632.7956 1006.8586 28.2343 0.0000 0.0000 -19073.0591 0.0000 -19073.0591 -19073.0591 0.0000 BRACKET: 0.00252626 479.022 -113716 81467.5 492997 PRESSURE: 88 0 0 0 0 0 0 0 0 0 GPRESSURE: 88 0 0 0 0 0 0 0 0 0 ENERGY: 88 673.2137 654.2118 273.5286 19.0105 -22197.0027 977.2153 33.5674 0.0000 0.0000 -19566.2554 0.0000 -19566.2554 -19566.2554 0.0000 BRACKET: 0.000842087 28.1206 -113716 -282.346 81467.5 PRESSURE: 89 0 0 0 0 0 0 0 0 0 GPRESSURE: 89 0 0 0 0 0 0 0 0 0 ENERGY: 89 679.9659 654.8904 273.5179 19.1324 -22204.4613 977.3629 33.4688 0.0000 0.0000 -19566.1231 0.0000 -19566.1231 -19566.1231 0.0000 BRACKET: 0.00052717 28.1206 -113716 -282.346 7847.52 PRESSURE: 90 0 0 0 0 0 0 0 0 0 GPRESSURE: 90 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 90 673.8797 654.2768 273.5275 19.0226 -22197.7485 977.2295 33.5575 0.0000 0.0000 -19566.2549 0.0000 -19566.2549 -19566.2549 0.0000 BRACKET: 0.000495678 28.1206 -113716 -282.346 530.213 PRESSURE: 91 0 0 0 0 0 0 0 0 0 GPRESSURE: 91 0 0 0 0 0 0 0 0 0 ENERGY: 91 673.4449 654.2343 273.5282 19.0147 -22197.2618 977.2202 33.5640 0.0000 0.0000 -19566.2556 0.0000 -19566.2556 -19566.2556 0.0000 BRACKET: 3.49908e-06 0.00060528 -282.346 -0.0051635 530.213 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 43.7793 PRESSURE: 92 0 0 0 0 0 0 0 0 0 GPRESSURE: 92 0 0 0 0 0 0 0 0 0 ENERGY: 92 715.4505 648.1954 271.1402 16.0531 -22425.9395 976.3596 30.5113 0.0000 0.0000 -19768.2294 0.0000 -19768.2294 -19768.2294 0.0000 PRESSURE: 93 0 0 0 0 0 0 0 0 0 GPRESSURE: 93 0 0 0 0 0 0 0 0 0 ENERGY: 93 862.3539 688.7611 270.3339 16.7646 -22655.3206 985.5192 27.6865 0.0000 0.0000 -19803.9015 0.0000 -19803.9015 -19803.9015 0.0000 PRESSURE: 94 0 0 0 0 0 0 0 0 0 GPRESSURE: 94 0 0 0 0 0 0 0 0 0 ENERGY: 94 1493.7883 913.1781 274.9413 28.2460 -23115.8364 1035.2385 22.7169 0.0000 0.0000 -19347.7273 0.0000 -19347.7273 -19347.7273 0.0000 BRACKET: 0.00194471 456.174 -184591 76216.3 639236 PRESSURE: 95 0 0 0 0 0 0 0 0 0 GPRESSURE: 95 0 0 0 0 0 0 0 0 0 ENERGY: 95 808.6762 672.1058 270.3549 16.2065 -22588.6510 981.8179 28.4833 0.0000 0.0000 -19811.0064 0.0000 -19811.0064 -19811.0064 0.0000 BRACKET: 0.000648235 42.7771 -184591 -573.836 76216.3 PRESSURE: 96 0 0 0 0 0 0 0 0 0 GPRESSURE: 96 0 0 0 0 0 0 0 0 0 ENERGY: 96 813.6332 673.5907 270.3446 16.2497 -22595.3156 982.1494 28.4027 0.0000 0.0000 -19810.9454 0.0000 -19810.9454 -19810.9454 0.0000 BRACKET: 0.000478838 42.7771 -184591 -573.836 7065.04 PRESSURE: 97 0 0 0 0 0 0 0 0 0 GPRESSURE: 97 0 0 0 0 0 0 0 0 0 ENERGY: 97 809.1679 672.2525 270.3538 16.2107 -22589.3175 981.8506 28.4752 0.0000 0.0000 -19811.0068 0.0000 -19811.0068 -19811.0068 0.0000 BRACKET: 1.8822e-05 0.0614354 -573.836 189.63 7065.04 PRESSURE: 98 0 0 0 0 0 0 0 0 0 GPRESSURE: 98 0 0 0 0 0 0 0 0 0 ENERGY: 98 809.0457 672.2160 270.3541 16.2097 -22589.1520 981.8425 28.4772 0.0000 0.0000 -19811.0068 0.0000 -19811.0068 -19811.0068 0.0000 BRACKET: 1.8822e-06 0.000405914 -573.836 -0.0047036 189.63 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 39.6466 PRESSURE: 99 0 0 0 0 0 0 0 0 0 GPRESSURE: 99 0 0 0 0 0 0 0 0 0 ENERGY: 99 704.9296 668.6923 270.5687 14.6603 -22665.4858 984.9609 25.3748 0.0000 0.0000 -19996.2991 0.0000 -19996.2991 -19996.2991 0.0000 PRESSURE: 100 0 0 0 0 0 0 0 0 0 GPRESSURE: 100 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.138567 s/step 0.801891 days/ns 14604 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 100 704.9296 668.6923 270.5687 14.6603 -22665.4858 984.9609 25.3748 0.0000 0.0000 -19996.2991 0.0000 -19996.2991 -19996.2991 0.0000 REINITIALIZING VELOCITIES AT STEP 100 TO 310 KELVIN. TCL: Running for 2500 steps PRESSURE: 100 0 0 0 0 0 0 0 0 0 GPRESSURE: 100 0 0 0 0 0 0 0 0 0 ENERGY: 100 65.4517 305.2965 270.5671 14.6739 -20750.0454 961.2347 27.6077 0.0000 4228.6169 -14876.5969 304.7310 -14873.0566 -14886.3328 304.7310 Info: Initial time: 1 CPUs 0.0985485 s/step 0.570304 days/ns 21308 kB memory PRESSURE: 200 0 0 0 0 0 0 0 0 0 GPRESSURE: 200 0 0 0 0 0 0 0 0 0 PRESSAVG: 200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.0978958 s/step 0.566527 days/ns 21404 kB memory ENERGY: 200 203.8445 613.5833 312.7437 32.3145 -21529.9865 1575.2935 12.0199 0.0000 4134.3639 -14645.8230 297.9388 -14633.6545 -14631.0680 273.7754 Info: Initial time: 1 CPUs 0.0974156 s/step 0.563748 days/ns 21752 kB memory OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 250 PRESSURE: 300 0 0 0 0 0 0 0 0 0 GPRESSURE: 300 0 0 0 0 0 0 0 0 0 PRESSAVG: 300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0984025 s/step 0.569459 days/ns 22024 kB memory ENERGY: 300 225.5525 615.5359 328.9133 39.8877 -21911.3264 1708.2010 9.5709 0.0000 4182.1239 -14801.5413 301.3806 -14786.2455 -14785.4055 300.8433 Info: Benchmark time: 1 CPUs 0.0970076 s/step 0.561386 days/ns 22100 kB memory PRESSURE: 400 0 0 0 0 0 0 0 0 0 GPRESSURE: 400 0 0 0 0 0 0 0 0 0 PRESSAVG: 400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0973045 s/step 0.563105 days/ns 22228 kB memory ENERGY: 400 219.8167 675.2564 324.7046 41.5462 -22053.8007 1608.1354 8.9089 0.0000 4331.8816 -14843.5509 312.1727 -14828.2301 -14826.8713 304.3155 PRESSURE: 500 0 0 0 0 0 0 0 0 0 GPRESSURE: 500 0 0 0 0 0 0 0 0 0 PRESSAVG: 500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500 0 0 0 0 0 0 0 0 0 ENERGY: 500 265.9098 663.5618 334.4914 35.4031 -22309.6707 1795.9762 4.9501 0.0000 4245.6404 -14963.7379 305.9578 -14942.8374 -14958.0471 310.8630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 600 0 0 0 0 0 0 0 0 0 GPRESSURE: 600 0 0 0 0 0 0 0 0 0 PRESSAVG: 600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 600 0 0 0 0 0 0 0 0 0 ENERGY: 600 229.5774 711.0708 327.1866 39.1790 -22337.1977 1649.9026 6.0100 0.0000 4292.5145 -15081.7569 309.3357 -15065.4222 -15062.3851 311.2736 PRESSURE: 700 0 0 0 0 0 0 0 0 0 GPRESSURE: 700 0 0 0 0 0 0 0 0 0 PRESSAVG: 700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 700 0 0 0 0 0 0 0 0 0 ENERGY: 700 235.2753 709.5246 323.0342 44.1415 -22471.8465 1635.1243 2.2353 0.0000 4371.9243 -15150.5869 315.0583 -15133.9389 -15131.8243 310.4149 WRITING COORDINATES TO DCD FILE AT STEP 750 PRESSURE: 800 0 0 0 0 0 0 0 0 0 GPRESSURE: 800 0 0 0 0 0 0 0 0 0 PRESSAVG: 800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 800 0 0 0 0 0 0 0 0 0 ENERGY: 800 258.1051 693.0364 324.9643 41.5893 -22455.4751 1580.0080 8.7892 0.0000 4241.5363 -15307.4464 305.6621 -15290.2603 -15288.8285 310.5230 PRESSURE: 900 0 0 0 0 0 0 0 0 0 GPRESSURE: 900 0 0 0 0 0 0 0 0 0 PRESSAVG: 900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 900 0 0 0 0 0 0 0 0 0 ENERGY: 900 243.1614 697.3196 334.9435 39.1986 -22532.8050 1539.0236 7.3559 0.0000 4298.8140 -15372.9884 309.7897 -15356.9448 -15350.5058 308.6058 PRESSURE: 1000 0 0 0 0 0 0 0 0 0 GPRESSURE: 1000 0 0 0 0 0 0 0 0 0 PRESSAVG: 1000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1000 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1000 248.6051 693.6815 319.0111 40.5914 -22690.1548 1666.0872 4.9373 0.0000 4359.5308 -15357.7103 314.1652 -15340.5915 -15339.6512 309.5231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1100 0 0 0 0 0 0 0 0 0 GPRESSURE: 1100 0 0 0 0 0 0 0 0 0 PRESSAVG: 1100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1100 0 0 0 0 0 0 0 0 0 ENERGY: 1100 247.8497 707.3591 316.3654 45.4339 -22576.9576 1541.6712 6.5629 0.0000 4316.8644 -15394.8511 311.0905 -15376.2630 -15378.1409 311.9768 PRESSURE: 1200 0 0 0 0 0 0 0 0 0 GPRESSURE: 1200 0 0 0 0 0 0 0 0 0 PRESSAVG: 1200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1200 0 0 0 0 0 0 0 0 0 ENERGY: 1200 238.2492 735.7261 324.1139 49.9427 -22646.8570 1679.2657 3.1916 0.0000 4280.2872 -15336.0807 308.4546 -15318.0286 -15315.7836 312.2992 WRITING COORDINATES TO DCD FILE AT STEP 1250 PRESSURE: 1300 0 0 0 0 0 0 0 0 0 GPRESSURE: 1300 0 0 0 0 0 0 0 0 0 PRESSAVG: 1300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1300 0 0 0 0 0 0 0 0 0 ENERGY: 1300 234.8155 697.6280 315.3589 42.8059 -22775.5078 1723.0307 2.2280 0.0000 4366.5883 -15393.0526 314.6738 -15375.0055 -15373.7179 313.4971 PRESSURE: 1400 0 0 0 0 0 0 0 0 0 GPRESSURE: 1400 0 0 0 0 0 0 0 0 0 PRESSAVG: 1400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1400 0 0 0 0 0 0 0 0 0 ENERGY: 1400 240.0242 716.3884 315.3879 44.5571 -22763.4829 1703.1501 5.9835 0.0000 4366.4054 -15371.5863 314.6606 -15352.5155 -15356.6069 312.4649 PRESSURE: 1500 0 0 0 0 0 0 0 0 0 GPRESSURE: 1500 0 0 0 0 0 0 0 0 0 PRESSAVG: 1500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1500 0 0 0 0 0 0 0 0 0 ENERGY: 1500 246.8068 697.8595 307.1981 43.1309 -22654.7478 1644.1052 1.9093 0.0000 4286.3905 -15427.3476 308.8944 -15409.1806 -15407.6657 313.2173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1600 0 0 0 0 0 0 0 0 0 GPRESSURE: 1600 0 0 0 0 0 0 0 0 0 PRESSAVG: 1600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1600 0 0 0 0 0 0 0 0 0 ENERGY: 1600 221.6698 721.3310 323.7244 45.6621 -22687.4501 1583.7030 3.2534 0.0000 4389.8870 -15398.2194 316.3528 -15378.7285 -15383.1465 312.4970 PRESSURE: 1700 0 0 0 0 0 0 0 0 0 GPRESSURE: 1700 0 0 0 0 0 0 0 0 0 PRESSAVG: 1700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1700 0 0 0 0 0 0 0 0 0 ENERGY: 1700 226.7253 715.1852 315.3050 40.9544 -22685.4342 1588.1916 5.7548 0.0000 4372.4792 -15420.8388 315.0983 -15404.6066 -15397.0923 311.1647 WRITING COORDINATES TO DCD FILE AT STEP 1750 PRESSURE: 1800 0 0 0 0 0 0 0 0 0 GPRESSURE: 1800 0 0 0 0 0 0 0 0 0 PRESSAVG: 1800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1800 0 0 0 0 0 0 0 0 0 ENERGY: 1800 238.2700 715.5344 312.9179 41.4148 -22726.2927 1636.4602 2.1357 0.0000 4273.2808 -15506.2790 307.9497 -15487.0731 -15489.1271 312.3749 PRESSURE: 1900 0 0 0 0 0 0 0 0 0 GPRESSURE: 1900 0 0 0 0 0 0 0 0 0 PRESSAVG: 1900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1900 0 0 0 0 0 0 0 0 0 ENERGY: 1900 227.0494 705.3266 318.9473 47.4955 -22656.4799 1615.3596 5.9109 0.0000 4296.1466 -15440.2439 309.5975 -15421.5313 -15424.5019 309.8360 PRESSURE: 2000 0 0 0 0 0 0 0 0 0 GPRESSURE: 2000 0 0 0 0 0 0 0 0 0 PRESSAVG: 2000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2000 0 0 0 0 0 0 0 0 0 TIMING: 2000 CPU: 206.824, 0.10383/step Wall: 210.025, 0.104626/step, 0.0174377 hours remaining, 24532 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 2000 223.4896 676.3387 315.5401 43.6263 -22690.6442 1654.8197 4.9761 0.0000 4272.7223 -15499.1314 307.9094 -15481.7763 -15480.6772 310.5630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2100 0 0 0 0 0 0 0 0 0 GPRESSURE: 2100 0 0 0 0 0 0 0 0 0 PRESSAVG: 2100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2100 0 0 0 0 0 0 0 0 0 ENERGY: 2100 247.5895 661.6274 338.3480 41.6177 -22723.9951 1662.4663 3.4634 0.0000 4326.7885 -15442.0944 311.8057 -15422.3284 -15428.6334 312.2757 PRESSURE: 2200 0 0 0 0 0 0 0 0 0 GPRESSURE: 2200 0 0 0 0 0 0 0 0 0 PRESSAVG: 2200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2200 0 0 0 0 0 0 0 0 0 ENERGY: 2200 227.4691 711.5762 321.7921 45.5855 -22815.6824 1671.4248 5.2501 0.0000 4318.1444 -15514.4402 311.1827 -15495.8001 -15498.4907 309.2411 WRITING COORDINATES TO DCD FILE AT STEP 2250 PRESSURE: 2300 0 0 0 0 0 0 0 0 0 GPRESSURE: 2300 0 0 0 0 0 0 0 0 0 PRESSAVG: 2300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2300 0 0 0 0 0 0 0 0 0 ENERGY: 2300 235.4631 720.8903 313.4357 34.7378 -22829.3414 1686.0652 3.1991 0.0000 4267.2966 -15568.2536 307.5184 -15551.8212 -15544.6019 309.4696 PRESSURE: 2400 0 0 0 0 0 0 0 0 0 GPRESSURE: 2400 0 0 0 0 0 0 0 0 0 PRESSAVG: 2400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2400 0 0 0 0 0 0 0 0 0 ENERGY: 2400 226.7636 711.0045 317.3834 36.3814 -22837.5321 1615.5981 4.4433 0.0000 4352.5348 -15573.4230 313.6611 -15557.4963 -15551.1838 307.2474 PRESSURE: 2500 0 0 0 0 0 0 0 0 0 GPRESSURE: 2500 0 0 0 0 0 0 0 0 0 PRESSAVG: 2500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2500 0 0 0 0 0 0 0 0 0 ENERGY: 2500 217.3627 682.3051 326.0348 46.8655 -22856.5334 1682.7546 3.7856 0.0000 4331.9544 -15565.4707 312.1780 -15548.9178 -15543.5959 309.8520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2600 0 0 0 0 0 0 0 0 0 GPRESSURE: 2600 0 0 0 0 0 0 0 0 0 PRESSAVG: 2600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2600 0 0 0 0 0 0 0 0 0 ENERGY: 2600 228.4799 723.8676 314.9539 43.4451 -22951.4607 1714.9092 6.9291 0.0000 4294.4595 -15624.4164 309.4759 -15606.4515 -15605.5221 306.2225 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 2600 WRITING COORDINATES TO OUTPUT FILE AT STEP 2600 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 2600 ========================================== WallClock: 274.841858 CPUTime: 270.238922 Memory: 24532 kB