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_wb_eq.conf TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 10 Info: PERIODIC CELL BASIS 1 42 0 0 Info: PERIODIC CELL BASIS 2 0 44 0 Info: PERIODIC CELL BASIS 3 0 0 47 Info: PERIODIC CELL CENTER 31 29 17.5 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: 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_wb_eq.dcd Info: DCD FREQUENCY 250 Info: DCD FIRST STEP 250 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME ubq_wb_eq.xst Info: XST FREQUENCY 250 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME ubq_wb_eq Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME ubq_wb_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 0.48 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16.48 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 1000 Info: PRESSURE OUTPUT STEPS 100 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 5 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS 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 310 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 32 32 32 Info: PME MAXIMUM GRID SPACING 1.5 Info: Attempting to read FFTW data from FFTW_NAMD_2.6_Linux-amd64.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.6_Linux-amd64.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 1192665533 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ../common/ubq_wb.pdb Info: STRUCTURE FILE ../common/ubq_wb.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: 7051 ATOMS Info: 5117 BONDS Info: 4197 ANGLES Info: 3293 DIHEDRALS Info: 204 IMPROPERS Info: 74 CROSSTERMS Info: 0 EXCLUSIONS Info: 6449 RIGID BONDS Info: 14704 DEGREES OF FREEDOM Info: 2542 HYDROGEN GROUPS Info: TOTAL MASS = 43514.7 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 2 (PERIODIC) BY 2 (PERIODIC) BY 2 (PERIODIC) Info: REMOVING COM VELOCITY 0.00922475 0.0277431 -0.0891843 Info: LARGEST PATCH (6) HAS 940 ATOMS Info: CREATING 1101 COMPUTE OBJECTS Info: Entering startup phase 4 with 7604 kB of memory in use. Info: PME using 1 and 1 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 0 Info: PME TRANS LOCATIONS: 0 Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. 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 1101 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: Entering startup phase 8 with 8676 kB of memory in use. Info: Finished startup with 9828 kB of memory in use. TCL: Minimizing for 100 steps PRESSURE: 0 -3098.1 -18.7633 -997.602 -18.7633 -1844.46 -1222.2 -997.602 -1222.2 4011.92 GPRESSURE: 0 1901.62 666.773 -413.97 865.665 2254.03 -1463.6 -1794.58 -363.065 7982.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 2060.4925 1271.6255 263.8635 10.7301 -19409.7185 2463.6381 0.0000 0.0000 0.0000 -13339.3689 0.0000 -13339.3689 -13339.3689 0.0000 -310.2147 4045.9809 86856.0000 -310.2147 4045.9809 OPENING EXTENDED SYSTEM TRAJECTORY FILE INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 2774.97 PRESSURE: 1 -3119.27 -43.2264 -960.019 -43.2264 -1887.68 -1171.37 -960.019 -1171.37 3907.45 GPRESSURE: 1 1835.75 629.387 -368.609 790.758 2180.4 -1393.69 -1686.61 -294.667 7842.3 ENERGY: 1 2054.6461 1270.6022 263.8564 10.7150 -19410.3880 2443.8144 0.0000 0.0000 0.0000 -13366.7539 0.0000 -13366.7539 -13366.7539 0.0000 -366.4977 3952.8158 86856.0000 -366.4977 3952.8158 PRESSURE: 2 -3139.48 -66.4378 -924.185 -66.4378 -1928.94 -1123.02 -924.185 -1123.02 3806.75 GPRESSURE: 2 1772.66 593.926 -325.689 719.727 2109.82 -1327.34 -1584.03 -230.056 7707.55 ENERGY: 2 2048.8168 1269.5815 263.8494 10.7004 -19411.0579 2424.6771 0.0000 0.0000 0.0000 -13393.4326 0.0000 -13393.4326 -13393.4326 0.0000 -420.5599 3863.3426 86856.0000 -420.5599 3863.3426 PRESSURE: 3 -3177.3 -109.428 -857.299 -109.428 -2006.1 -1033.1 -857.299 -1033.1 3615.71 GPRESSURE: 3 1654.06 528.275 -246.506 588.256 1977.04 -1204.35 -1393.56 -111.146 7452.53 ENERGY: 3 2037.2091 1267.5483 263.8357 10.6724 -19412.3963 2388.3343 0.0000 0.0000 0.0000 -13444.7964 0.0000 -13444.7964 -13444.7964 0.0000 -522.5630 3694.5435 86856.0000 -522.5630 3694.5435 PRESSURE: 4 -3243.47 -183.183 -740.668 -183.183 -2141.11 -877.505 -740.668 -877.505 3271.15 GPRESSURE: 4 1443.92 415.65 -111.845 362.902 1741.55 -992.948 -1064.92 90.147 6994.45 ENERGY: 4 2014.1970 1263.5144 263.8097 10.6214 -19415.0749 2322.5773 0.0000 0.0000 0.0000 -13540.3551 0.0000 -13540.3551 -13540.3551 0.0000 -704.4759 3393.3050 86856.0000 -704.4759 3393.3050 PRESSURE: 5 -3345.01 -291.783 -562.075 -291.783 -2348.96 -643.135 -562.075 -643.135 2703.55 GPRESSURE: 5 1109.66 249.174 82.8959 30.2812 1366.59 -678.848 -572.311 378.544 6244.63 ENERGY: 5 1968.9822 1255.5771 263.7629 10.5389 -19420.4281 2213.5095 0.0000 0.0000 0.0000 -13708.0574 0.0000 -13708.0574 -13708.0574 0.0000 -996.8058 2906.9595 86856.0000 -996.8058 2906.9595 PRESSURE: 6 -3464.55 -408.658 -346.678 -408.658 -2599.74 -371.057 -346.678 -371.057 1896.12 GPRESSURE: 6 664.101 64.7531 284.03 -337.11 868.54 -325.18 -4.84416 671.438 5184 ENERGY: 6 1881.7604 1240.2297 263.6896 10.4526 -19431.1286 2055.9485 0.0000 0.0000 0.0000 -13979.0477 0.0000 -13979.0477 -13979.0477 0.0000 -1389.3896 2238.8807 86856.0000 -1389.3896 2238.8807 PRESSURE: 7 -3533.39 -464.026 -172.067 -464.026 -2785.33 -169.849 -172.067 -169.849 942.519 GPRESSURE: 7 187.068 -48.4925 365.031 -561.344 350.287 -87.1715 401.554 792.819 3914.91 ENERGY: 7 1719.9212 1211.6870 263.6169 10.5931 -19452.4595 1862.9772 0.0000 0.0000 0.0000 -14383.6641 0.0000 -14383.6641 -14383.6641 0.0000 -1792.0655 1484.0866 86856.0000 -1792.0655 1484.0866 PRESSURE: 8 -3430.16 -404.779 -74.4275 -404.779 -2778.57 -73.7318 -74.4275 -73.7318 -22.5518 GPRESSURE: 8 -267.039 -37.1379 258.69 -544.827 -95.5434 -25.3368 513.424 697.617 2530.96 ENERGY: 8 1445.0947 1163.5682 263.6988 12.1053 -19494.7543 1651.7856 0.0000 0.0000 0.0000 -14958.5017 0.0000 -14958.5017 -14958.5017 0.0000 -2077.0939 722.7922 86856.0000 -2077.0939 722.7922 PRESSURE: 9 -3006.07 -240.359 84.3723 -240.359 -2503.63 54.7886 84.3723 54.7886 -872.465 GPRESSURE: 9 -709.289 92.8611 95.6822 -361.244 -452.887 -5.48339 485.79 588.628 1101.02 ENERGY: 9 1082.8094 1105.6059 264.1990 19.6837 -19577.4452 1444.4649 0.0000 0.0000 0.0000 -15660.6823 0.0000 -15660.6823 -15660.6823 0.0000 -2127.3860 -20.3869 86856.0000 -2127.3860 -20.3869 PRESSURE: 10 -2367.98 21.3084 688.13 21.3084 -1974.22 357.656 688.13 357.656 -1842.67 GPRESSURE: 10 -1196.91 359.327 281.008 -52.5984 -655.183 67.6912 657.883 647.383 -428.656 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 1142.4041 1113.7767 263.3562 47.7963 -19734.8771 1304.2298 0.0000 0.0000 0.0000 -15863.3141 0.0000 -15863.3141 -15863.3141 0.0000 -2061.6265 -760.2506 86856.0000 -2061.6265 -760.2506 PRESSURE: 11 289751 469603 129800 469603 752837 205377 129800 205377 48226.8 GPRESSURE: 11 270693 574562 118389 438395 922500 187882 120487 250283 46900.1 ENERGY: 11 5397.8234 1344.8880 267.4340 114.8433 -20026.9736 116140.6343 0.0000 0.0000 0.0000 103238.6493 0.0000 103238.6493 103238.6493 0.0000 363604.9780 413364.2089 86856.0000 363604.9780 413364.2089 BRACKET: 0.000768 119102 -3.73209e+06 2.10018e+06 3.37249e+08 PRESSURE: 12 -2539.2 -69.2076 440.965 -69.2076 -2138.09 242.084 440.965 242.084 -1468.65 GPRESSURE: 12 -1044.98 273.391 146.359 -160.518 -628.818 34.0377 558.965 608.433 63.4589 ENERGY: 12 988.2655 1100.2643 264.4111 36.2084 -19678.8720 1331.0885 0.0000 0.0000 0.0000 -15958.6342 0.0000 -15958.6342 -15958.6342 0.0000 -2048.6480 -536.7803 86856.0000 -2048.6480 -536.7803 BRACKET: 0.000256 297.952 -3.73209e+06 2870.44 2.10018e+06 PRESSURE: 13 -2575.78 -84.5121 399.166 -84.5121 -2170.62 222.137 399.166 222.137 -1410.22 GPRESSURE: 13 -1016.27 257.563 129.302 -177.758 -618.699 30.0033 546.629 601.335 154.259 ENERGY: 13 977.7913 1098.3121 264.4881 34.3009 -19668.9187 1338.2474 0.0000 0.0000 0.0000 -15955.7789 0.0000 -15955.7789 -15955.7789 0.0000 -2052.2047 -493.5687 86856.0000 -2052.2047 -493.5687 BRACKET: 0.000109267 95.3201 -353740 2870.44 2.10018e+06 PRESSURE: 14 -2542.75 -70.7188 436.748 -70.7188 -2141.28 240.073 436.748 240.073 -1462.75 GPRESSURE: 14 -1042.17 271.859 144.522 -162.225 -627.862 33.6236 557.714 607.674 72.5044 ENERGY: 14 987.0048 1100.0546 264.4223 36.0156 -19677.8782 1331.7711 0.0000 0.0000 0.0000 -15958.6097 0.0000 -15958.6097 -15958.6097 0.0000 -2048.9277 -532.5101 86856.0000 -2048.9277 -532.5101 BRACKET: 9.45937e-05 95.3201 -32623.7 2870.44 2.10018e+06 PRESSURE: 15 -2539.55 -69.3577 440.542 -69.3577 -2138.41 241.883 440.542 241.883 -1468.06 GPRESSURE: 15 -1044.7 273.239 146.173 -160.688 -628.725 33.9965 558.839 608.357 64.3629 ENERGY: 15 988.1373 1100.2432 264.4123 36.1891 -19678.7729 1331.1565 0.0000 0.0000 0.0000 -15958.6347 0.0000 -15958.6347 -15958.6347 0.0000 -2048.6768 -536.3553 86856.0000 -2048.6768 -536.3553 BRACKET: 1.63037e-06 0.0249969 -32623.7 -677.274 2870.44 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 4e-06 GRADIENT TOLERANCE: 286.992 PRESSURE: 16 -2535.21 -69.9815 436.759 -69.9815 -2140.4 242.868 436.759 242.868 -1465.42 GPRESSURE: 16 -1045.49 272.329 143.282 -161.641 -634.529 34.5679 555.877 608.455 62.9169 ENERGY: 16 981.0602 1098.5956 264.3848 35.8214 -19680.4714 1330.5392 0.0000 0.0000 0.0000 -15970.0703 0.0000 -15970.0703 -15970.0703 0.0000 -2047.0087 -539.0333 86856.0000 -2047.0087 -539.0333 PRESSURE: 17 -2530.92 -70.6031 432.999 -70.6031 -2142.4 243.832 432.999 243.832 -1462.83 GPRESSURE: 17 -1046.31 271.423 140.414 -162.591 -640.34 35.1187 552.935 608.534 61.4424 ENERGY: 17 974.0542 1096.9577 264.3577 35.4577 -19682.1701 1329.9243 0.0000 0.0000 0.0000 -15981.4184 0.0000 -15981.4184 -15981.4184 0.0000 -2045.3848 -541.7375 86856.0000 -2045.3848 -541.7375 PRESSURE: 18 -2522.48 -71.8278 425.564 -71.8278 -2146.48 245.705 425.564 245.705 -1457.81 GPRESSURE: 18 -1048.05 269.632 134.755 -164.471 -651.983 36.1688 547.124 608.648 58.4059 ENERGY: 18 960.2554 1093.7113 264.3046 34.7425 -19685.5660 1328.7021 0.0000 0.0000 0.0000 -16003.8500 0.0000 -16003.8500 -16003.8500 0.0000 -2042.2550 -547.2104 86856.0000 -2042.2550 -547.2104 PRESSURE: 19 -2506.19 -74.2018 411.035 -74.2018 -2154.86 249.23 411.035 249.23 -1448.42 GPRESSURE: 19 -1051.94 266.137 123.763 -168.15 -675.335 38.0644 535.802 608.695 51.9589 ENERGY: 19 933.5111 1087.3356 264.2028 33.3594 -19692.3555 1326.2875 0.0000 0.0000 0.0000 -16047.6592 0.0000 -16047.6592 -16047.6592 0.0000 -2036.4922 -558.4378 86856.0000 -2036.4922 -558.4378 PRESSURE: 20 -2476.03 -78.6515 383.325 -78.6515 -2172.67 255.406 383.325 255.406 -1432.3 GPRESSURE: 20 -1061.35 259.498 103.059 -175.181 -722.391 41.0486 514.339 608.081 37.5553 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 883.4382 1075.0521 264.0169 30.7751 -19705.9326 1321.5771 0.0000 0.0000 0.0000 -16131.0731 0.0000 -16131.0731 -16131.0731 0.0000 -2026.9963 -582.0617 86856.0000 -2026.9963 -582.0617 PRESSURE: 21 -2425.2 -86.2879 333.228 -86.2879 -2212.43 264.486 333.228 264.486 -1410.31 GPRESSURE: 21 -1086.65 247.687 66.6984 -187.878 -817.926 44.0318 476.072 604.275 3.07025 ENERGY: 21 796.9757 1052.3533 263.7161 26.2782 -19733.0542 1312.6335 0.0000 0.0000 0.0000 -16281.0974 0.0000 -16281.0974 -16281.0974 0.0000 -2015.9811 -633.8363 86856.0000 -2015.9811 -633.8363 PRESSURE: 22 -2361.61 -96.2158 254.289 -96.2158 -2309.62 270.145 254.289 270.145 -1406.23 GPRESSURE: 22 -1163.32 230.278 14.2056 -207.529 -1015.64 38.7889 418.146 587.17 -87.311 ENERGY: 22 678.8912 1014.4104 263.3276 19.5626 -19787.1725 1296.6824 0.0000 0.0000 0.0000 -16514.2982 0.0000 -16514.2982 -16514.2982 0.0000 -2025.8193 -755.4220 86856.0000 -2025.8193 -755.4220 PRESSURE: 23 -2387.21 -92.2922 182.487 -92.2922 -2575.75 230.004 182.487 230.004 -1551.66 GPRESSURE: 23 -1421.96 222.77 -7.99739 -221.495 -1438.48 -17.5156 378.029 514.946 -347.312 ENERGY: 23 662.0954 968.2561 262.9590 12.6482 -19894.9520 1273.0332 0.0000 0.0000 0.0000 -16715.9601 0.0000 -16715.9601 -16715.9601 0.0000 -2171.5408 -1069.2505 86856.0000 -2171.5408 -1069.2505 PRESSURE: 24 -3035.76 29.0241 406.729 29.0241 -3368.94 -88.6018 406.729 -88.6018 -2374.11 GPRESSURE: 24 -2348.97 332.589 311.153 -132.69 -2357.64 -347.028 623.084 205.343 -1105.52 ENERGY: 24 1478.8446 995.1305 262.5401 12.9787 -20108.6324 1269.0346 0.0000 0.0000 0.0000 -16090.1038 0.0000 -16090.1038 -16090.1038 0.0000 -2926.2708 -1937.3766 86856.0000 -2926.2708 -1937.3766 BRACKET: 0.000768 625.856 -1.47534e+06 -103767 2.48188e+06 PRESSURE: 25 -2416.62 -87.4024 182.211 -87.4024 -2640.16 213.342 182.211 213.342 -1604.29 GPRESSURE: 25 -1490.43 225.91 1.26615 -219.97 -1527.02 -36.4752 382.441 494.285 -410.968 ENERGY: 25 693.6622 963.7781 262.9113 12.0057 -19916.4315 1269.7565 0.0000 0.0000 0.0000 -16714.3177 0.0000 -16714.3177 -16714.3177 0.0000 -2220.3582 -1142.8073 86856.0000 -2220.3582 -1142.8073 BRACKET: 0.0003072 201.662 -1.47534e+06 -103767 167694 PRESSURE: 26 -2397.49 -90.5917 181.816 -90.5917 -2599.92 223.988 181.816 223.988 -1570.87 GPRESSURE: 26 -1447.46 223.783 -5.01412 -221.086 -1472.16 -24.4461 379.213 507.299 -371.195 ENERGY: 26 672.7866 966.3587 262.9403 12.3794 -19903.1585 1271.7200 0.0000 0.0000 0.0000 -16716.9735 0.0000 -16716.9735 -16716.9735 0.0000 -2189.4279 -1096.9365 86856.0000 -2189.4279 -1096.9365 BRACKET: 5.12e-05 2.65575 -103767 47.3286 167694 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 1.6e-05 GRADIENT TOLERANCE: 115.801 PRESSURE: 27 -2390.19 -90.0908 180.655 -90.0908 -2591.35 228.375 180.655 228.375 -1571.47 GPRESSURE: 27 -1448.08 221.736 -7.79563 -221.629 -1471.47 -19.6301 377.075 510.654 -381.63 ENERGY: 27 665.2874 963.0039 262.9458 12.2900 -19908.1500 1269.3413 0.0000 0.0000 0.0000 -16735.2816 0.0000 -16735.2816 -16735.2816 0.0000 -2184.3376 -1100.3951 86856.0000 -2184.3376 -1100.3951 PRESSURE: 28 -2383.13 -89.4528 179.644 -89.4528 -2582.99 232.621 179.644 232.621 -1572.25 GPRESSURE: 28 -1448.88 219.835 -10.408 -222.044 -1470.91 -14.9492 375.077 513.89 -392.152 ENERGY: 28 658.1323 959.7134 262.9528 12.2058 -19913.1416 1266.9852 0.0000 0.0000 0.0000 -16753.1521 0.0000 -16753.1521 -16753.1521 0.0000 -2179.4539 -1103.9806 86856.0000 -2179.4539 -1103.9806 PRESSURE: 29 -2369.78 -87.7607 178.081 -87.7607 -2566.86 240.687 178.081 240.687 -1574.25 GPRESSURE: 29 -1451 216.476 -15.1207 -222.49 -1470.16 -5.99421 371.506 519.998 -413.419 ENERGY: 29 644.8531 953.3263 262.9704 12.0531 -19923.1227 1262.3396 0.0000 0.0000 0.0000 -16787.5803 0.0000 -16787.5803 -16787.5803 0.0000 -2170.2996 -1111.5247 86856.0000 -2170.2996 -1111.5247 PRESSURE: 30 -2346.14 -82.6972 176.799 -82.6972 -2537.02 255.139 176.799 255.139 -1580.2 GPRESSURE: 30 -1457.32 211.534 -22.5035 -221.819 -1470.12 10.3002 366.084 530.777 -456.929 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 622.4115 941.3383 263.0176 11.8084 -19943.0752 1253.3064 0.0000 0.0000 0.0000 -16851.1930 0.0000 -16851.1930 -16851.1930 0.0000 -2154.4523 -1128.1219 86856.0000 -2154.4523 -1128.1219 PRESSURE: 31 -2311.31 -65.7742 181.485 -65.7742 -2487.16 277.249 181.485 277.249 -1599.93 GPRESSURE: 31 -1478.61 208.775 -29.3234 -214.136 -1476.15 36.3338 361.998 546.43 -548.003 ENERGY: 31 593.9272 920.5945 263.1411 11.5496 -19982.9435 1236.2117 0.0000 0.0000 0.0000 -16957.5194 0.0000 -16957.5194 -16957.5194 0.0000 -2132.8007 -1167.5885 86856.0000 -2132.8007 -1167.5885 PRESSURE: 32 -2292.42 -3.98762 219.974 -3.98762 -2428.38 294.111 219.974 294.111 -1671.95 GPRESSURE: 32 -1556.93 232.127 -11.7642 -172.445 -1514.53 61.851 381.029 553.422 -747.851 ENERGY: 32 601.9044 892.8123 263.4375 11.9443 -20062.5464 1205.4872 0.0000 0.0000 0.0000 -17086.9607 0.0000 -17086.9607 -17086.9607 0.0000 -2130.9145 -1273.1014 86856.0000 -2130.9145 -1273.1014 PRESSURE: 33 -2459.81 235.454 413.597 235.454 -2480.33 219.233 413.597 219.233 -1957.59 GPRESSURE: 33 -1859.4 395.888 144.115 21.509 -1704.17 6.49147 527.086 469.957 -1230.13 ENERGY: 33 871.2550 898.8551 264.4681 18.4874 -20221.1986 1155.3447 0.0000 0.0000 0.0000 -17012.7884 0.0000 -17012.7884 -17012.7884 0.0000 -2299.2411 -1597.9016 86856.0000 -2299.2411 -1597.9016 BRACKET: 0.000768 129.441 -722109 -289347 583498 PRESSURE: 34 -2317.85 58.5061 267.29 58.5061 -2420.32 285.052 267.29 285.052 -1745.27 GPRESSURE: 34 -1636.13 269.399 22.6224 -124.402 -1560.6 59.0378 413.94 539.768 -895.505 ENERGY: 34 654.6034 885.2224 263.6817 12.9906 -20115.4878 1187.2569 0.0000 0.0000 0.0000 -17111.7328 0.0000 -17111.7328 -17111.7328 0.0000 -2161.1465 -1364.0783 86856.0000 -2161.1465 -1364.0783 BRACKET: 0.000512 98.9444 -289347 -957.694 583498 PRESSURE: 35 -2326.58 73.0826 278.84 73.0826 -2421.76 281.283 278.84 281.283 -1762.49 GPRESSURE: 35 -1654.58 278.944 31.6474 -112.81 -1571.87 56.5557 422.458 535.264 -926.557 ENERGY: 35 669.6401 884.8169 263.7387 13.2969 -20126.0738 1183.8025 0.0000 0.0000 0.0000 -17110.7788 0.0000 -17110.7788 -17110.7788 0.0000 -2170.2769 -1384.3343 86856.0000 -2170.2769 -1384.3343 BRACKET: 0.000204731 24.7721 -289347 -957.694 56880.2 PRESSURE: 36 -2318.67 59.9336 268.413 59.9336 -2420.42 284.7 268.413 284.7 -1746.96 GPRESSURE: 36 -1637.94 270.323 23.4922 -123.272 -1561.69 58.8143 414.762 539.34 -898.592 ENERGY: 36 656.0400 885.1648 263.6872 13.0196 -20116.5467 1186.9087 0.0000 0.0000 0.0000 -17111.7264 0.0000 -17111.7264 -17111.7264 0.0000 -2162.0141 -1366.0740 86856.0000 -2162.0141 -1366.0740 BRACKET: 0.000174004 24.7721 -289347 -957.694 4823.46 PRESSURE: 37 -2317.99 58.7483 267.481 58.7483 -2420.34 284.991 267.481 284.991 -1745.56 GPRESSURE: 37 -1636.44 269.556 22.7708 -124.21 -1560.78 58.9994 414.081 539.694 -896.03 ENERGY: 37 654.8462 885.2124 263.6826 12.9955 -20115.6677 1187.1978 0.0000 0.0000 0.0000 -17111.7332 0.0000 -17111.7332 -17111.7332 0.0000 -2161.2941 -1364.4177 86856.0000 -2161.2941 -1364.4177 BRACKET: 3.4141e-06 0.00684852 -957.694 23.7458 4823.46 NEW SEARCH DIRECTION INITIAL STEP: 6.4e-05 GRADIENT TOLERANCE: 108.138 PRESSURE: 38 -2324.66 57.2377 259.073 57.2377 -2430.14 287.477 259.073 287.477 -1761.33 GPRESSURE: 38 -1661.3 267.783 16.3243 -124.125 -1594.65 60.1708 407.003 537.442 -935.29 ENERGY: 38 649.4644 879.3716 263.7392 12.6737 -20134.2827 1182.0736 0.0000 0.0000 0.0000 -17146.9602 0.0000 -17146.9602 -17146.9602 0.0000 -2172.0421 -1397.0771 86856.0000 -2172.0421 -1397.0771 PRESSURE: 39 -2332.06 55.6632 250.768 55.6632 -2440.6 289.945 250.768 289.945 -1777.61 GPRESSURE: 39 -1685.98 265.97 9.97734 -124.08 -1628.3 61.298 399.998 535.164 -974.244 ENERGY: 39 644.2452 873.7750 263.8004 12.3702 -20152.8840 1177.0411 0.0000 0.0000 0.0000 -17181.6520 0.0000 -17181.6520 -17181.6520 0.0000 -2183.4230 -1429.5079 86856.0000 -2183.4230 -1429.5079 PRESSURE: 40 -2349.11 52.2985 234.392 52.2985 -2463.67 294.829 234.392 294.829 -1811.78 GPRESSURE: 40 -1734.96 262.195 -2.49322 -124.136 -1695.08 63.424 386.136 530.531 -1051.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 634.2966 863.3179 263.9363 11.8179 -20190.0600 1167.2446 0.0000 0.0000 0.0000 -17249.4468 0.0000 -17249.4468 -17249.4468 0.0000 -2208.1856 -1493.7886 86856.0000 -2208.1856 -1493.7886 PRESSURE: 41 -2392.09 44.7061 202.615 44.7061 -2518.09 304.352 202.615 304.352 -1886.49 GPRESSURE: 41 -1831.1 254.026 -26.5116 -124.873 -1826.34 67.1332 359.058 520.906 -1202.17 ENERGY: 41 616.3734 845.3677 264.2610 10.9300 -20264.2507 1148.6800 0.0000 0.0000 0.0000 -17378.6386 0.0000 -17378.6386 -17378.6386 0.0000 -2265.5570 -1619.8702 86856.0000 -2265.5570 -1619.8702 PRESSURE: 42 -2514.71 26.5724 142.83 26.5724 -2661.02 322.651 142.83 322.651 -2063.41 GPRESSURE: 42 -2017.15 235.537 -70.9673 -128.581 -2080.6 72.5895 307.567 500.424 -1492.74 ENERGY: 42 588.5714 821.4803 265.1130 10.0120 -20412.0411 1115.3428 0.0000 0.0000 0.0000 -17611.5216 0.0000 -17611.5216 -17611.5216 0.0000 -2413.0480 -1863.4940 86856.0000 -2413.0480 -1863.4940 PRESSURE: 43 -2912.34 -18.5412 36.8574 -18.5412 -3088.54 357.301 36.8574 357.301 -2537.78 GPRESSURE: 43 -2368.7 191.406 -146.84 -143.883 -2561.18 76.2735 214.926 454.703 -2040.98 ENERGY: 43 566.7494 822.9025 267.5547 11.5693 -20705.2983 1061.7953 0.0000 0.0000 0.0000 -17974.7271 0.0000 -17974.7271 -17974.7271 0.0000 -2846.2182 -2323.6211 86856.0000 -2846.2182 -2323.6211 PRESSURE: 44 -4350.68 -125.146 -132.436 -125.146 -4535.68 427.15 -132.436 427.15 -4028.91 GPRESSURE: 44 -3012.42 82.1493 -254.811 -200.782 -3432.47 55.9505 65.4997 343.203 -3067.7 ENERGY: 44 676.7179 1030.1852 275.0768 28.5889 -21282.6745 996.5550 0.0000 0.0000 0.0000 -18275.5508 0.0000 -18275.5508 -18275.5508 0.0000 -4305.0894 -3170.8618 86856.0000 -4305.0894 -3170.8618 PRESSURE: 45 -9935.87 -284.975 -356.726 -284.975 -9938.58 613.527 -356.726 613.527 -9457.77 GPRESSURE: 45 -4111.65 -164.678 -319.884 -382.135 -4898.75 -117.267 -110.288 20.1749 -5049.11 ENERGY: 45 1722.8109 2301.0694 300.2353 127.4074 -22401.8980 995.4001 0.0000 0.0000 0.0000 -16954.9749 0.0000 -16954.9749 -16954.9749 0.0000 -9777.4069 -4686.5000 86856.0000 -9777.4069 -4686.5000 BRACKET: 0.00315118 1320.58 -559944 -3869.82 1.31269e+06 PRESSURE: 46 -4744.82 -146.38 -161.02 -146.38 -4922.95 442.31 -161.02 442.31 -4420.58 GPRESSURE: 46 -3133.62 58.12 -270.32 -215.512 -3594.6 47.233 40.4973 317.317 -3267.82 ENERGY: 46 726.9105 1105.3026 277.0090 34.3580 -21396.7086 989.1512 0.0000 0.0000 0.0000 -18263.9773 0.0000 -18263.9773 -18263.9773 0.0000 -4696.1172 -3332.0112 86856.0000 -4696.1172 -3332.0112 BRACKET: 0.00126047 300.824 -559944 -3869.82 114454 PRESSURE: 47 -4388.48 -127.302 -135.359 -127.302 -4572.91 428.644 -135.359 428.644 -4066.62 GPRESSURE: 47 -3024.65 79.7608 -256.444 -202.221 -3448.85 55.1563 62.9359 340.676 -3087.75 ENERGY: 47 681.2772 1037.1852 275.2633 29.1285 -21294.0993 995.7364 0.0000 0.0000 0.0000 -18275.5087 0.0000 -18275.5087 -18275.5087 0.0000 -4342.6710 -3187.0809 86856.0000 -4342.6710 -3187.0809 BRACKET: 0.0010714 300.824 -559944 -3869.82 7843.57 PRESSURE: 48 -4363.09 -125.856 -133.402 -125.856 -4547.9 427.643 -133.402 427.643 -4041.29 GPRESSURE: 48 -3016.44 81.3642 -255.353 -201.254 -3437.86 55.692 64.6521 342.374 -3074.3 ENERGY: 48 678.2082 1032.4778 275.1380 28.7657 -21286.4367 996.2835 0.0000 0.0000 0.0000 -18275.5636 0.0000 -18275.5636 -18275.5636 0.0000 -4317.4250 -3176.2024 86856.0000 -4317.4250 -3176.2024 BRACKET: 2.10079e-05 0.0548571 -3869.82 -15.391 7843.57 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 74.1673 PRESSURE: 49 -4119.83 -109.766 -127.723 -109.766 -4262.6 411.037 -127.723 411.037 -3829.56 GPRESSURE: 49 -3057.44 84.3663 -244.782 -202.543 -3454.12 60.4478 69.5182 344.82 -3113.39 ENERGY: 49 635.6519 1026.3392 274.9245 27.5830 -21322.6252 989.0377 0.0000 0.0000 0.0000 -18369.0888 0.0000 -18369.0888 -18369.0888 0.0000 -4070.6643 -3208.3158 86856.0000 -4070.6643 -3208.3158 PRESSURE: 50 -3891.4 -93.9862 -121.185 -93.9862 -3992.52 392.576 -121.185 392.576 -3629.96 GPRESSURE: 50 -3099.22 87.2092 -234.527 -203.716 -3470.61 64.6982 74.2882 346.651 -3151.79 Info: Initial time: 1 CPUs 0.290877 s/step 1.68332 days/ns 18696 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 600.5766 1022.3424 274.7365 26.4504 -21358.5758 982.2253 0.0000 0.0000 0.0000 -18452.2446 0.0000 -18452.2446 -18452.2446 0.0000 -3837.9566 -3240.5381 86856.0000 -3837.9566 -3240.5381 PRESSURE: 51 -3479.18 -63.2917 -105.582 -63.2917 -3498.08 350.11 -105.582 350.11 -3266.96 GPRESSURE: 51 -3185.25 92.4289 -214.968 -205.841 -3504.51 71.5384 83.4331 348.307 -3226.53 ENERGY: 51 552.5506 1020.8337 274.4282 24.3408 -21429.7742 969.8806 0.0000 0.0000 0.0000 -18587.7404 0.0000 -18587.7404 -18587.7404 0.0000 -3414.7385 -3305.4298 86856.0000 -3414.7385 -3305.4298 PRESSURE: 52 -2832.57 -4.41553 -64.6241 -4.41553 -2692.3 243.821 -64.6241 243.821 -2685.05 GPRESSURE: 52 -3366.12 101.32 -179.636 -209.657 -3576.79 78.2258 99.5628 343.309 -3368.32 ENERGY: 52 542.8089 1043.9985 274.0631 20.7907 -21569.3414 950.2080 0.0000 0.0000 0.0000 -18737.4722 0.0000 -18737.4722 -18737.4722 0.0000 -2736.6395 -3437.0777 86856.0000 -2736.6395 -3437.0777 PRESSURE: 53 -2245.68 114.466 49.9432 114.466 -1814.36 -45.2202 49.9432 -45.2202 -2091.08 GPRESSURE: 53 -3758.41 115.346 -124.311 -218.243 -3744.5 61.5452 119.234 299.444 -3623.12 ENERGY: 53 850.9792 1195.0737 274.4018 16.9418 -21837.3281 930.6047 0.0000 0.0000 0.0000 -18569.3269 0.0000 -18569.3269 -18569.3269 0.0000 -2050.3744 -3708.6771 86856.0000 -2050.3744 -3708.6771 BRACKET: 0.0015975 168.145 -432248 -131635 440743 PRESSURE: 54 -2616.8 21.8886 -42.0007 21.8886 -2406.82 186.6 -42.0007 186.6 -2483.58 GPRESSURE: 54 -3452 104.9 -165.235 -211.338 -3612.04 78.0766 105.683 337.34 -3429.55 ENERGY: 54 575.3647 1066.1141 274.0088 19.5011 -21631.5645 943.4440 0.0000 0.0000 0.0000 -18753.1318 0.0000 -18753.1318 -18753.1318 0.0000 -2502.3992 -3497.8641 86856.0000 -2502.3992 -3497.8641 BRACKET: 0.001065 183.805 -131635 1966.64 440743 PRESSURE: 55 -2636.17 19.2492 -44.3744 19.2492 -2433.07 192.571 -44.3744 192.571 -2501.95 GPRESSURE: 55 -3443.3 104.544 -166.635 -211.176 -3608.42 78.1935 105.103 338.052 -3423.51 ENERGY: 55 571.0906 1063.5771 274.0110 19.6202 -21625.3742 944.0594 0.0000 0.0000 0.0000 -18753.0160 0.0000 -18753.0160 -18753.0160 0.0000 -2523.7298 -3491.7443 86856.0000 -2523.7298 -3491.7443 BRACKET: 0.0008471 183.805 -11304 1966.64 440743 PRESSURE: 56 -2619.59 21.5061 -42.3479 21.5061 -2410.61 187.472 -42.3479 187.472 -2486.24 GPRESSURE: 56 -3450.73 104.85 -165.439 -211.312 -3611.52 78.0944 105.599 337.444 -3428.68 ENERGY: 56 574.7282 1065.7401 274.0091 19.5183 -21630.6638 943.5328 0.0000 0.0000 0.0000 -18753.1353 0.0000 -18753.1353 -18753.1353 0.0000 -2505.4798 -3496.9749 86856.0000 -2505.4798 -3496.9749 BRACKET: 2.42111e-05 0.119377 -11304 35.0404 1966.64 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 73.0128 PRESSURE: 57 -2576.88 -34.6467 -71.2364 -34.6467 -2465.2 270.365 -71.2364 270.365 -2422 GPRESSURE: 57 -3619.22 51.5847 -211.02 -236.685 -3876.09 168.965 59.6324 418.09 -3572.33 ENERGY: 57 518.8703 1010.1486 271.2070 12.8257 -21770.9957 931.7504 0.0000 0.0000 0.0000 -19026.1937 0.0000 -19026.1937 -19026.1937 0.0000 -2488.0269 -3689.2111 86856.0000 -2488.0269 -3689.2111 PRESSURE: 58 -2708.25 -92.2744 -88.7047 -92.2744 -2739.96 334.968 -88.7047 334.968 -2548.35 GPRESSURE: 58 -3786.07 -9.71498 -247.238 -268.855 -4166.52 235.618 22.9299 474.765 -3727.99 ENERGY: 58 524.6949 979.6838 269.6746 13.0161 -21908.9621 926.6696 0.0000 0.0000 0.0000 -19195.2232 0.0000 -19195.2232 -19195.2232 0.0000 -2665.5183 -3893.5242 86856.0000 -2665.5183 -3893.5242 PRESSURE: 59 -3507.17 -194.219 -86.5985 -194.219 -3954.41 404.968 -86.5985 404.968 -3358.02 GPRESSURE: 59 -4129.89 -142.258 -285.826 -341.274 -4829.53 295.362 -16.8299 514.704 -4052.53 ENERGY: 59 720.4488 999.9291 270.4527 25.4118 -22177.8959 936.2653 0.0000 0.0000 0.0000 -19225.3882 0.0000 -19225.3882 -19225.3882 0.0000 -3606.5355 -4337.3149 86856.0000 -3606.5355 -4337.3149 PRESSURE: 60 -7302.21 -269.631 33.6714 -269.631 -8934.87 241.563 33.6714 241.563 -7111.84 GPRESSURE: 60 -4891.17 -381.504 -248.279 -453.523 -6352.41 87.6049 9.88368 280.031 -4584.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 1885.3554 1412.7270 283.6599 71.2901 -22688.0759 1052.9941 0.0000 0.0000 0.0000 -17982.0495 0.0000 -17982.0495 -17982.0495 0.0000 -7782.9728 -5275.8858 86856.0000 -7782.9728 -5275.8858 BRACKET: 0.00267914 1243.34 -263516 197715 1.23811e+06 PRESSURE: 61 -3077.48 -154.179 -93.555 -154.179 -3327.36 385.086 -93.555 385.086 -2922.78 GPRESSURE: 61 -3980.37 -85.1106 -275.097 -309.999 -4533.17 281.802 -5.57595 509.551 -3913.95 ENERGY: 61 606.7246 977.4700 269.5378 18.6975 -22064.1883 928.9001 0.0000 0.0000 0.0000 -19262.8583 0.0000 -19262.8583 -19262.8583 0.0000 -3109.2071 -4142.4967 86856.0000 -3109.2071 -4142.4967 BRACKET: 0.000893045 67.6351 -263516 -614.365 197715 PRESSURE: 62 -3114.48 -158.473 -93.2643 -158.473 -3382.81 387.741 -93.2643 387.741 -2960.37 GPRESSURE: 62 -3995.11 -90.8367 -276.561 -313.149 -4561.95 283.937 -7.09087 510.839 -3927.91 ENERGY: 62 616.0673 978.7659 269.5924 19.2894 -22075.6366 929.4135 0.0000 0.0000 0.0000 -19262.5080 0.0000 -19262.5080 -19262.5080 0.0000 -3152.5527 -4161.6549 86856.0000 -3152.5527 -4161.6549 BRACKET: 0.000549813 67.6351 -263516 -614.365 19077.7 PRESSURE: 63 -3081.12 -154.607 -93.5282 -154.607 -3332.83 385.36 -93.5282 385.36 -2926.49 GPRESSURE: 63 -3981.84 -85.6794 -275.245 -310.31 -4536.04 282.025 -5.72971 509.689 -3915.35 ENERGY: 63 607.6387 977.5903 269.5429 18.7558 -22065.3341 928.9492 0.0000 0.0000 0.0000 -19262.8572 0.0000 -19262.8572 -19262.8572 0.0000 -3113.4788 -4144.4101 86856.0000 -3113.4788 -4144.4101 BRACKET: 0.00051549 67.6351 -263516 -614.365 1353.79 PRESSURE: 64 -3078.74 -154.329 -93.5452 -154.329 -3329.25 385.181 -93.5452 385.181 -2924.07 GPRESSURE: 64 -3980.88 -85.3094 -275.148 -310.108 -4534.17 281.88 -5.6287 509.599 -3914.43 ENERGY: 64 607.0410 977.5115 269.5395 18.7177 -22064.5854 928.9171 0.0000 0.0000 0.0000 -19262.8587 0.0000 -19262.8587 -19262.8587 0.0000 -3110.6856 -4143.1593 86856.0000 -3110.6856 -4143.1593 BRACKET: 3.81369e-06 0.00141222 -614.365 67.8288 1353.79 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 86.4619 PRESSURE: 65 -4834.7 61.292 35.406 61.292 -5265.94 246.009 35.406 246.009 -5068.85 GPRESSURE: 65 -4379.11 50.4842 -113.854 -161.462 -4909.09 142.956 68.2374 337.983 -4660.1 ENERGY: 65 620.7690 898.9209 270.8308 36.4359 -22386.6851 934.6366 0.0000 0.0000 0.0000 -19625.0919 0.0000 -19625.0919 -19625.0919 0.0000 -5056.4980 -4649.4349 86856.0000 -5056.4980 -4649.4349 PRESSURE: 66 -7609.47 376.146 198.628 376.146 -8199.22 76.5377 198.628 76.5377 -8139.58 GPRESSURE: 66 -4900.43 256.177 80.0642 69.3225 -5353.75 -47.8273 169.169 115.005 -5402.61 ENERGY: 66 1059.9858 973.6501 274.8202 73.7259 -22701.7545 967.4755 0.0000 0.0000 0.0000 -19352.0970 0.0000 -19352.0970 -19352.0970 0.0000 -7982.7563 -5218.9301 86856.0000 -7982.7563 -5218.9301 BRACKET: 0.00151968 362.233 -864619 -74901 812573 PRESSURE: 67 -5066.03 88.8478 50.7888 88.8478 -5514.64 230.903 50.7888 230.903 -5334 GPRESSURE: 67 -4425.34 68.4095 -95.348 -141.757 -4951.01 126.344 77.7869 318.144 -4734.91 ENERGY: 67 644.6305 899.3294 271.1236 39.1556 -22418.5119 936.6644 0.0000 0.0000 0.0000 -19627.6083 0.0000 -19627.6083 -19627.6083 0.0000 -5304.8902 -4703.7521 86856.0000 -5304.8902 -4703.7521 BRACKET: 0.000759841 275.511 -74901 8897.93 812573 PRESSURE: 68 -5041.04 85.8872 49.1455 85.8872 -5487.83 232.514 49.1455 232.514 -5305.48 GPRESSURE: 68 -4420.38 66.4825 -97.3207 -143.877 -4946.54 128.124 76.7648 320.266 -4726.98 ENERGY: 68 641.9013 899.2132 271.0917 38.8582 -22415.1444 936.4370 0.0000 0.0000 0.0000 -19627.6430 0.0000 -19627.6430 -19627.6430 0.0000 -5278.1193 -4697.9661 86856.0000 -5278.1193 -4697.9661 BRACKET: 7.59841e-05 2.55108 -74901 -21.7445 8897.93 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 57.1239 PRESSURE: 69 -5240.54 43.4901 40.1392 43.4901 -5624.31 305.42 40.1392 305.42 -5430.72 GPRESSURE: 69 -4555.26 45.358 -78.7788 -151.539 -5019.61 210.671 40.4526 378.741 -4831.73 ENERGY: 69 614.0762 823.5349 269.0461 26.3223 -22485.0477 928.1571 0.0000 0.0000 0.0000 -19823.9111 0.0000 -19823.9111 -19823.9111 0.0000 -5431.8600 -4802.2033 86856.0000 -5431.8600 -4802.2033 PRESSURE: 70 -5624.97 3.24599 36.5357 3.24599 -5927.24 378.379 36.5357 378.379 -5706.84 GPRESSURE: 70 -4712.7 27.4968 -64.1477 -155.622 -5094.62 290.65 -0.735262 432.939 -4929.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 647.5134 778.3972 267.9241 17.9797 -22554.1213 924.8737 0.0000 0.0000 0.0000 -19917.4333 0.0000 -19917.4333 -19917.4333 0.0000 -5753.0139 -4912.1280 86856.0000 -5753.0139 -4912.1280 PRESSURE: 71 -6932.79 -73.7467 52.1095 -73.7467 -7029.81 514.617 52.1095 514.617 -6728.01 GPRESSURE: 71 -5084.91 0.345344 -38.6501 -152.713 -5244.08 435.412 -92.9388 520.126 -5113.98 ENERGY: 71 894.3441 778.8990 268.3069 13.0200 -22689.7905 933.1775 0.0000 0.0000 0.0000 -19802.0431 0.0000 -19802.0431 -19802.0431 0.0000 -6896.8711 -5147.6548 86856.0000 -6896.8711 -5147.6548 BRACKET: 0.00130332 115.39 -332922 -98190.1 362329 PRESSURE: 72 -5843.33 -13.3767 36.9836 -13.3767 -6106.23 408.932 36.9836 408.932 -5871.08 GPRESSURE: 72 -4785.74 20.8207 -58.7032 -156.252 -5126.68 323.535 -19.4722 454.282 -4969.18 ENERGY: 72 680.0147 768.3892 267.7504 15.6674 -22583.2305 924.9717 0.0000 0.0000 0.0000 -19926.4371 0.0000 -19926.4371 -19926.4371 0.0000 -5940.2126 -4960.5364 86856.0000 -5940.2126 -4960.5364 BRACKET: 0.000868883 124.394 -98190.1 550.906 362329 PRESSURE: 73 -5820.03 -11.7165 36.8937 -11.7165 -6087 405.909 36.8937 405.909 -5853.38 GPRESSURE: 73 -4778.28 21.4733 -59.2205 -156.21 -5123.5 320.294 -17.5557 452.211 -4965.19 ENERGY: 73 676.2770 769.1443 267.7602 15.8665 -22580.3274 924.9218 0.0000 0.0000 0.0000 -19926.3577 0.0000 -19926.3577 -19926.3577 0.0000 -5920.1390 -4955.6584 86856.0000 -5920.1390 -4955.6584 BRACKET: 0.000702679 124.394 -9293.54 550.906 362329 PRESSURE: 74 -5840.98 -13.2097 36.9735 -13.2097 -6104.29 408.629 36.9735 408.629 -5869.3 GPRESSURE: 74 -4784.99 20.8868 -58.7553 -156.247 -5126.37 323.21 -19.2808 454.074 -4968.79 ENERGY: 74 679.6360 768.4623 267.7513 15.6870 -22582.9404 924.9663 0.0000 0.0000 0.0000 -19926.4375 0.0000 -19926.4375 -19926.4375 0.0000 -5938.1929 -4960.0495 86856.0000 -5938.1929 -4960.0495 BRACKET: 1.84672e-05 0.0798141 -9293.54 -433.248 550.906 PRESSURE: 75 -5841.74 -13.2645 36.9765 -13.2645 -6104.91 408.726 36.9765 408.726 -5869.87 GPRESSURE: 75 -4785.23 20.8644 -58.7386 -156.249 -5126.47 323.314 -19.3427 454.14 -4968.91 ENERGY: 75 679.7579 768.4387 267.7510 15.6807 -22583.0335 924.9680 0.0000 0.0000 0.0000 -19926.4372 0.0000 -19926.4372 -19926.4372 0.0000 -5938.8411 -4960.2042 86856.0000 -5938.8411 -4960.2042 BRACKET: 1.72155e-05 0.0798141 -9293.54 -433.248 -116.138 PRESSURE: 76 -5841.16 -13.2222 36.9738 -13.2222 -6104.44 408.651 36.9738 408.651 -5869.44 GPRESSURE: 76 -4785.05 20.882 -58.7518 -156.247 -5126.39 323.234 -19.2958 454.089 -4968.81 ENERGY: 76 679.6648 768.4567 267.7513 15.6855 -22582.9623 924.9667 0.0000 0.0000 0.0000 -19926.4374 0.0000 -19926.4374 -19926.4374 0.0000 -5938.3451 -4960.0854 86856.0000 -5938.3451 -4960.0854 BRACKET: 1.67607e-05 0.0798141 -9293.54 -433.248 -358.48 PRESSURE: 77 -5841.01 -13.2115 36.9731 -13.2115 -6104.31 408.631 36.9731 408.631 -5869.32 GPRESSURE: 77 -4785 20.8861 -58.7552 -156.246 -5126.37 323.213 -19.2836 454.076 -4968.79 ENERGY: 77 679.6404 768.4614 267.7513 15.6868 -22582.9435 924.9664 0.0000 0.0000 0.0000 -19926.4373 0.0000 -19926.4373 -19926.4373 0.0000 -5938.2148 -4960.0538 86856.0000 -5938.2148 -4960.0538 BRACKET: 1.66416e-05 0.0798141 -9293.54 -433.248 -421.94 PRESSURE: 78 -5840.99 -13.2098 36.973 -13.2098 -6104.29 408.628 36.973 408.628 -5869.3 GPRESSURE: 78 -4784.99 20.8868 -58.7557 -156.246 -5126.37 323.21 -19.2816 454.074 -4968.78 ENERGY: 78 679.6365 768.4622 267.7513 15.6870 -22582.9405 924.9663 0.0000 0.0000 0.0000 -19926.4373 0.0000 -19926.4373 -19926.4373 0.0000 -5938.1939 -4960.0488 86856.0000 -5938.1939 -4960.0488 BRACKET: 1.66226e-05 0.0798141 -9293.54 -433.248 -432.106 PRESSURE: 79 -5840.98 -13.2097 36.9735 -13.2097 -6104.29 408.629 36.9735 408.629 -5869.3 GPRESSURE: 79 -4784.99 20.8868 -58.7553 -156.247 -5126.37 323.21 -19.2808 454.074 -4968.79 ENERGY: 79 679.6361 768.4623 267.7513 15.6870 -22582.9405 924.9663 0.0000 0.0000 0.0000 -19926.4375 0.0000 -19926.4375 -19926.4375 0.0000 -5938.1931 -4960.0496 86856.0000 -5938.1931 -4960.0496 BRACKET: 2.11978e-09 0.000221684 -433.248 -433.134 -432.106 PRESSURE: 80 -5840.98 -13.2097 36.9735 -13.2097 -6104.29 408.629 36.9735 408.629 -5869.3 GPRESSURE: 80 -4784.99 20.8867 -58.7553 -156.247 -5126.37 323.21 -19.2809 454.074 -4968.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 679.6361 768.4622 267.7513 15.6870 -22582.9405 924.9663 0.0000 0.0000 0.0000 -19926.4375 0.0000 -19926.4375 -19926.4375 0.0000 -5938.1933 -4960.0496 86856.0000 -5938.1933 -4960.0496 BRACKET: 4.02758e-10 9.72134e-06 -433.248 -433.134 -433.033 PRESSURE: 81 -5840.98 -13.2097 36.9735 -13.2097 -6104.29 408.629 36.9735 408.629 -5869.3 GPRESSURE: 81 -4784.99 20.8868 -58.7553 -156.247 -5126.37 323.21 -19.2808 454.074 -4968.79 ENERGY: 81 679.6361 768.4623 267.7513 15.6870 -22582.9405 924.9663 0.0000 0.0000 0.0000 -19926.4375 0.0000 -19926.4375 -19926.4375 0.0000 -5938.1932 -4960.0496 86856.0000 -5938.1932 -4960.0496 BRACKET: 2.31056e-10 9.72134e-06 -433.248 -433.134 -433.124 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 38.188 PRESSURE: 82 -5264.74 -7.68758 27.6921 -7.68758 -5604.47 319.228 27.6921 319.228 -5383.87 GPRESSURE: 82 -4771.83 11.829 -81.631 -105.467 -5157.54 299.107 -4.65945 390.698 -4962.89 ENERGY: 82 612.7890 712.9373 267.6420 12.1353 -22588.7698 916.1574 0.0000 0.0000 0.0000 -20067.1087 0.0000 -20067.1087 -20067.1087 0.0000 -5417.6933 -4964.0872 86856.0000 -5417.6933 -4964.0872 PRESSURE: 83 -4794.73 3.31483 19.0708 3.31483 -5206.77 226.715 19.0708 226.715 -5000.76 GPRESSURE: 83 -4764.19 4.97879 -105.603 -52.7459 -5193.3 269.681 8.6284 321.781 -4966.56 ENERGY: 83 581.8545 675.6499 268.2941 12.1291 -22594.5731 910.5599 0.0000 0.0000 0.0000 -20146.0856 0.0000 -20146.0856 -20146.0856 0.0000 -5000.7525 -4974.6837 86856.0000 -5000.7525 -4974.6837 PRESSURE: 84 -4170.52 37.559 1.35769 37.559 -4716.05 28.2815 1.35769 28.2815 -4542.45 GPRESSURE: 84 -4768.05 -6.89843 -160.363 54.4161 -5278.07 192.612 27.9169 165.11 -5005.32 ENERGY: 84 622.5672 657.1381 271.0771 23.1796 -22606.0773 908.9020 0.0000 0.0000 0.0000 -20123.2133 0.0000 -20123.2133 -20123.2133 0.0000 -4476.3400 -5017.1457 86856.0000 -4476.3400 -5017.1457 BRACKET: 0.00135162 78.9768 -243219 -107796 157941 PRESSURE: 85 -4491.57 15.5425 12.2895 15.5425 -4959.55 148.94 12.2895 148.94 -4765.69 GPRESSURE: 85 -4762.53 0.228957 -126.338 -9.34426 -5225.72 241.66 17.9327 261.641 -4976.95 ENERGY: 85 582.1618 659.0453 269.2187 14.8029 -22599.2459 908.3480 0.0000 0.0000 0.0000 -20165.6692 0.0000 -20165.6692 -20165.6692 0.0000 -4738.9373 -4988.3996 86856.0000 -4738.9373 -4988.3996 BRACKET: 0.000901077 42.4558 -107796 235.216 157941 PRESSURE: 86 -4518.78 14.2037 12.977 14.2037 -4981.3 156.856 12.977 156.856 -4786.17 GPRESSURE: 86 -4762.5 0.690787 -124.191 -13.696 -5222.36 244.646 17.08 267.844 -4975.6 ENERGY: 86 581.1303 660.1531 269.1131 14.4261 -22598.7803 908.4758 0.0000 0.0000 0.0000 -20165.4820 0.0000 -20165.4820 -20165.4820 0.0000 -4762.0834 -4986.8209 86856.0000 -4762.0834 -4986.8209 BRACKET: 0.000572876 42.4558 -10524.9 235.216 157941 PRESSURE: 87 -4494.27 15.4089 12.3553 15.4089 -4961.7 149.734 12.3553 149.734 -4767.71 GPRESSURE: 87 -4762.53 0.276515 -126.126 -9.77832 -5225.38 241.962 17.8453 262.264 -4976.81 ENERGY: 87 582.0487 659.1505 269.2080 14.7641 -22599.1997 908.3599 0.0000 0.0000 0.0000 -20165.6685 0.0000 -20165.6685 -20165.6685 0.0000 -4741.2237 -4988.2416 86856.0000 -4741.2237 -4988.2416 BRACKET: 0.000540055 42.4558 -840.446 235.216 157941 PRESSURE: 88 -4492.32 15.5051 12.308 15.5051 -4960.15 149.163 12.308 149.163 -4766.25 GPRESSURE: 88 -4762.53 0.242163 -126.278 -9.46566 -5225.62 241.745 17.9084 261.816 -4976.91 ENERGY: 88 582.1299 659.0746 269.2157 14.7920 -22599.2329 908.3513 0.0000 0.0000 0.0000 -20165.6693 0.0000 -20165.6693 -20165.6693 0.0000 -4739.5755 -4988.3551 86856.0000 -4739.5755 -4988.3551 BRACKET: 3.64668e-06 0.000803013 -840.446 -65.4861 235.216 PRESSURE: 89 -4492.19 15.5114 12.3055 15.5114 -4960.05 149.124 12.3055 149.124 -4766.16 GPRESSURE: 89 -4762.53 0.239708 -126.288 -9.4449 -5225.64 241.73 17.9132 261.785 -4976.92 ENERGY: 89 582.1354 659.0695 269.2162 14.7939 -22599.2351 908.3508 0.0000 0.0000 0.0000 -20165.6692 0.0000 -20165.6692 -20165.6692 0.0000 -4739.4650 -4988.3625 86856.0000 -4739.4650 -4988.3625 BRACKET: 2.80315e-06 0.000803013 -840.446 -65.4861 -13.5972 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 32.1375 PRESSURE: 90 -4663.18 10.1334 -0.698402 10.1334 -5114.34 100.786 -0.698402 100.786 -5006.27 GPRESSURE: 90 -4797.24 -4.95388 -109.803 -9.3915 -5185.5 215.911 50.4733 229.423 -5005.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 568.3783 640.1554 269.0446 15.2203 -22671.7033 901.6642 0.0000 0.0000 0.0000 -20277.2404 0.0000 -20277.2404 -20277.2404 0.0000 -4927.9307 -4996.1961 86856.0000 -4927.9307 -4996.1961 PRESSURE: 91 -4911.15 3.74352 -13.8417 3.74352 -5355.14 48.7157 -13.8417 48.7157 -5320 GPRESSURE: 91 -4840.96 -13.103 -92.6882 -11.7668 -5159.1 187.325 83.5665 193.772 -5037.58 ENERGY: 91 590.9509 630.3136 268.9715 16.1445 -22744.3532 897.0063 0.0000 0.0000 0.0000 -20340.9663 0.0000 -20340.9663 -20340.9663 0.0000 -5195.4305 -5012.5466 86856.0000 -5195.4305 -5012.5466 PRESSURE: 92 -5638.45 -12.0794 -41.1354 -12.0794 -6097.42 -68.628 -41.1354 -68.628 -6168.57 GPRESSURE: 92 -4957.44 -38.4129 -57.9373 -23.365 -5147.07 121.782 150.338 112.118 -5110.18 ENERGY: 92 746.3624 638.8656 269.1177 19.5520 -22890.1668 893.6622 0.0000 0.0000 0.0000 -20322.6069 0.0000 -20322.6069 -20322.6069 0.0000 -5968.1487 -5071.5643 86856.0000 -5968.1487 -5071.5643 BRACKET: 0.00126364 63.7258 -208255 -94108.7 138905 PRESSURE: 93 -5169.22 -2.19313 -24.7445 -2.19313 -5614.51 3.35816 -24.7445 3.35816 -5628.93 GPRESSURE: 93 -4883.51 -21.9324 -78.611 -15.4082 -5147.69 162.093 110.613 162.342 -5065.53 ENERGY: 93 636.2035 629.1650 268.9826 17.2721 -22803.4699 894.6926 0.0000 0.0000 0.0000 -20357.1542 0.0000 -20357.1542 -20357.1542 0.0000 -5470.8850 -5032.2442 86856.0000 -5470.8850 -5032.2442 BRACKET: 0.000842426 34.5473 -94108.7 -375.013 138905 PRESSURE: 94 -5211.24 -3.11222 -26.3588 -3.11222 -5657.26 -3.53055 -26.3588 -3.53055 -5678.21 GPRESSURE: 94 -4890.27 -23.3848 -76.5451 -16.0594 -5146.77 158.245 114.58 157.55 -5069.8 ENERGY: 94 644.8613 629.5208 268.9897 17.4660 -22812.1289 894.4637 0.0000 0.0000 0.0000 -20356.8275 0.0000 -20356.8275 -20356.8275 0.0000 -5515.5706 -5035.6130 86856.0000 -5515.5706 -5035.6130 BRACKET: 0.000392053 16.1879 -94108.7 -375.013 13431.9 PRESSURE: 95 -5173.38 -2.28708 -24.9056 -2.28708 -5618.73 2.67102 -24.9056 2.67102 -5633.81 GPRESSURE: 95 -4884.18 -22.0786 -78.4044 -15.4746 -5147.6 161.709 111.009 161.863 -5065.96 ENERGY: 95 637.0458 629.1945 268.9832 17.2911 -22804.3362 894.6684 0.0000 0.0000 0.0000 -20357.1531 0.0000 -20357.1531 -20357.1531 0.0000 -5475.3058 -5032.5778 86856.0000 -5475.3058 -5032.5778 BRACKET: 0.000347015 16.1879 -94108.7 -375.013 1004.56 PRESSURE: 96 -5170.52 -2.22149 -24.7946 -2.22149 -5615.82 3.14345 -24.7946 3.14345 -5630.45 GPRESSURE: 96 -4883.72 -21.9771 -78.5464 -15.428 -5147.66 161.973 110.737 162.192 -5065.66 ENERGY: 96 636.4663 629.1740 268.9828 17.2780 -22803.7406 894.6850 0.0000 0.0000 0.0000 -20357.1545 0.0000 -20357.1545 -20357.1545 0.0000 -5472.2650 -5032.3476 86856.0000 -5472.2650 -5032.3476 BRACKET: 5.00415e-06 0.00137863 -375.013 56.2191 1004.56 PRESSURE: 97 -5170.35 -2.2178 -24.7882 -2.2178 -5615.65 3.17104 -24.7882 3.17104 -5630.25 GPRESSURE: 97 -4883.69 -21.9713 -78.5547 -15.4254 -5147.67 161.989 110.721 162.212 -5065.65 ENERGY: 97 636.4324 629.1729 268.9828 17.2772 -22803.7057 894.6860 0.0000 0.0000 0.0000 -20357.1545 0.0000 -20357.1545 -20357.1545 0.0000 -5472.0873 -5032.3343 86856.0000 -5472.0873 -5032.3343 BRACKET: 1.56432e-06 0.000266697 -375.013 0.70809 56.2191 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 42.4944 PRESSURE: 98 -5655.52 -15.6033 -48.0047 -15.6033 -6080.6 77.4233 -48.0047 77.4233 -6005.73 GPRESSURE: 98 -4966.85 -19.1192 -64.8388 -15.7198 -5167.66 206.639 115.454 211.336 -5082.45 ENERGY: 98 644.3829 618.6512 267.5591 14.8018 -22913.0681 888.2902 0.0000 0.0000 0.0000 -20479.3829 0.0000 -20479.3829 -20479.3829 0.0000 -5913.9493 -5072.3196 86856.0000 -5913.9493 -5072.3196 PRESSURE: 99 -6235.3 -28.0101 -71.52 -28.0101 -6639.88 150.566 -71.52 150.566 -6467.11 GPRESSURE: 99 -5057.18 -17.6461 -49.3765 -16.9139 -5194.17 252.089 122.102 260.771 -5098.73 ENERGY: 99 680.6929 618.8380 266.2785 13.1238 -23022.5854 884.4291 0.0000 0.0000 0.0000 -20559.2231 0.0000 -20559.2231 -20559.2231 0.0000 -6447.4311 -5116.6901 86856.0000 -6447.4311 -5116.6901 PRESSURE: 100 -6235.3 -28.0101 -71.52 -28.0101 -6639.88 150.566 -71.52 150.566 -6467.11 GPRESSURE: 100 -5057.18 -17.6461 -49.3765 -16.9139 -5194.17 252.089 122.102 260.771 -5098.73 Info: Initial time: 1 CPUs 0.258373 s/step 1.49521 days/ns 18776 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 680.6929 618.8380 266.2785 13.1238 -23022.5854 884.4291 0.0000 0.0000 0.0000 -20559.2231 0.0000 -20559.2231 -20559.2231 0.0000 -6447.4311 -5116.6901 86856.0000 -6447.4311 -5116.6901 REINITIALIZING VELOCITIES AT STEP 100 TO 310 KELVIN. TCL: Running for 2500 steps PRESSURE: 100 -2377.8 28.9624 27.9853 28.9624 -2628.92 305.796 27.9853 305.796 -2435.34 GPRESSURE: 100 -2442.12 24.3841 -43.039 36.0189 -2544.09 223.199 108.509 241.037 -2357.78 ENERGY: 100 56.8937 266.8930 266.2442 13.1491 -21188.5280 863.2671 0.0000 0.0000 4464.5707 -15257.5101 305.5868 -15254.0476 -15267.0321 305.5868 -2480.6857 -2447.9981 86856.0000 -2480.6857 -2447.9981 Info: Initial time: 1 CPUs 0.194702 s/step 1.12675 days/ns 30848 kB memory PRESSURE: 200 -884.562 -206.435 -87.3056 -206.435 -231.33 38.3142 -87.3056 38.3142 -284.627 GPRESSURE: 200 -873.595 -90.5644 27.0003 -429.195 -246.697 -179.124 -290.068 64.4319 -224.422 PRESSAVG: 200 -219.311 -60.7027 -42.8336 -60.7027 34.4563 58.3795 -42.8336 58.3795 98.2116 GPRESSAVG: 200 -209.638 -65.6933 -24.5812 -62.2736 34.5115 53.4605 -49.5697 59.0722 95.9255 Info: Initial time: 1 CPUs 0.209092 s/step 1.21002 days/ns 31472 kB memory ENERGY: 200 188.6980 618.7050 343.2710 32.7976 -22293.2891 1475.8026 0.0000 0.0000 4565.9562 -15068.0588 312.5263 -15053.5514 -15059.9420 286.4397 -466.8397 -448.2378 80465.3303 -28.8810 -26.4003 Info: Initial time: 1 CPUs 0.203188 s/step 1.17586 days/ns 32064 kB memory OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 250 PRESSURE: 300 -104.856 202.344 96.6473 202.344 275.498 492.166 96.6473 492.166 -345.466 GPRESSURE: 300 -190.561 35.0877 -163.655 -75.3369 286.533 465.694 110.143 433.303 -264.315 PRESSAVG: 300 -167.108 104.827 176.438 104.827 51.1484 53.4529 176.438 53.4529 108.232 GPRESSAVG: 300 -169.325 105.004 165.955 109.791 54.3743 57.0578 189.512 49.9593 105.601 Info: Benchmark time: 1 CPUs 0.203854 s/step 1.17971 days/ns 32728 kB memory ENERGY: 300 223.6170 657.6965 320.2436 43.1044 -22686.4693 1487.1978 0.0000 0.0000 4624.8825 -15329.7276 316.5597 -15313.7791 -15312.3325 317.5678 -58.2747 -56.1144 77287.4549 -2.5761 -3.1164 Info: Benchmark time: 1 CPUs 0.207006 s/step 1.19795 days/ns 33244 kB memory PRESSURE: 400 493.324 502.589 13.0206 502.589 344.245 120.035 13.0206 120.035 1684.09 GPRESSURE: 400 551.056 196.859 -228.011 640.504 429.396 143.371 140.588 17.9385 1595.94 PRESSAVG: 400 -97.4371 250.834 89.0175 250.834 28.0791 75.2958 89.0175 75.2958 202.322 GPRESSAVG: 400 -93.7627 244.04 91.4271 249.566 23.8965 82.7357 84.0918 85.464 202.173 Info: Benchmark time: 1 CPUs 0.209171 s/step 1.21048 days/ns 33688 kB memory ENERGY: 400 218.6592 669.7814 304.3445 38.4579 -23220.6717 1719.4012 0.0000 0.0000 4663.1298 -15606.8977 319.1776 -15592.0395 -15583.3061 320.6768 840.5533 858.7969 75437.3659 44.3214 44.1024 PRESSURE: 500 426.258 129.223 -624.832 129.223 351.441 -32.1815 -624.832 -32.1815 594.624 GPRESSURE: 500 517.621 67.262 -708.022 78.9732 324.559 -200.532 -322.759 150.634 631.997 PRESSAVG: 500 44.3054 -21.6164 57.5299 -21.6164 -87.9002 -81.1567 57.5299 -81.1567 -96.3839 GPRESSAVG: 500 43.0253 -21.4019 60.8351 -19.7175 -94.7094 -85.8294 57.2252 -95.8788 -88.7283 ENERGY: 500 221.4699 666.5842 317.1102 46.4458 -23245.8404 1599.2712 0.0000 0.0000 4763.7033 -15631.2559 326.0616 -15613.2823 -15615.4069 317.9824 457.4409 491.3924 74127.3202 -46.6596 -46.8042 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: 600 497.049 -184.866 593.797 -184.866 866.8 113.087 593.797 113.087 -171.258 GPRESSURE: 600 450.697 -169.223 381.833 -31.6141 948.584 143.66 711.881 237.983 -97.0392 PRESSAVG: 600 18.6828 -92.8992 62.1995 -92.8992 21.6299 -121.521 62.1995 -121.521 115.874 GPRESSAVG: 600 18.4144 -85.0411 65.0216 -92.5894 29.9816 -129.48 61.4007 -105.725 103.438 ENERGY: 600 245.2180 733.2906 321.7997 43.8930 -23374.8294 1579.0676 0.0000 0.0000 4733.9179 -15717.6426 324.0228 -15699.3975 -15699.1239 322.2698 397.5303 434.0805 72728.8932 52.0622 50.6114 PRESSURE: 700 86.9471 266.154 -381.877 266.154 -516.629 449.689 -381.877 449.689 -123.107 GPRESSURE: 700 239.751 490.307 -299.916 280.217 -290.411 254.416 -247.554 417.527 -373.736 PRESSAVG: 700 -29.179 261.788 -131.104 261.788 76.6134 40.5263 -131.104 40.5263 0.0351448 GPRESSAVG: 700 -30.3811 257.538 -143.655 265.669 72.9245 35.5879 -129.065 42.3345 0.662952 ENERGY: 700 242.9064 698.9349 322.1176 42.2061 -23228.0103 1436.6161 0.0000 0.0000 4662.9194 -15822.3098 319.1632 -15802.9178 -15804.2939 320.9173 -184.2629 -141.4650 72874.2078 15.8232 14.4021 WRITING COORDINATES TO DCD FILE AT STEP 750 PRESSURE: 800 -514.599 -346.29 -82.5152 -346.29 -1510.9 588.726 -82.5152 588.726 429.31 GPRESSURE: 800 -392.346 -113.314 -78.2306 -451.078 -1593.85 442.742 15.9418 473.063 463.782 PRESSAVG: 800 16.3018 -48.3086 -84.0697 -48.3086 145.163 96.62 -84.0697 96.62 -54.3946 GPRESSAVG: 800 18.494 -48.5526 -78.6168 -39.1101 141.059 93.5942 -83.2038 88.4807 -53.1364 ENERGY: 800 242.5017 672.7150 331.2708 50.1585 -23262.4575 1366.7942 0.0000 0.0000 4675.9428 -15923.0744 320.0546 -15904.5429 -15901.9455 319.8216 -532.0633 -507.4698 72134.1794 35.6900 35.4721 PRESSURE: 900 -11.6768 -349.94 32.954 -349.94 230.719 -163.679 32.954 -163.679 394.759 GPRESSURE: 900 -196.727 -176.025 155.468 -305.049 186.805 -517.585 17.0064 -171.191 683.862 PRESSAVG: 900 -217.013 -103.413 52.2926 -103.413 -24.3408 180.189 52.2926 180.189 204.213 GPRESSAVG: 900 -227.4 -96.0947 49.8768 -112.302 -15.9126 193.178 41.7857 179.374 205.072 ENERGY: 900 260.8877 681.5296 337.2077 41.8969 -23611.1210 1567.8772 0.0000 0.0000 4628.5397 -16093.1823 316.8100 -16073.0531 -16076.8500 317.7370 204.6004 224.6465 71536.7499 -12.3803 -12.7470 PRESSURE: 1000 30.9502 35.7575 1257.79 35.7575 494.857 -388.51 1257.79 -388.51 -305.143 GPRESSURE: 1000 329.568 133.668 1183.39 56.5644 313.115 -427.267 1200.92 -427.404 -349.888 PRESSAVG: 1000 74.6065 -43.0266 180.341 -43.0266 186.097 -43.2753 180.341 -43.2753 -282.282 GPRESSAVG: 1000 79.74 -40.9396 184.831 -51.3205 181.638 -40.8924 181.849 -47.2588 -281.854 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 233.8028 683.3496 317.2157 37.0391 -23651.2065 1518.6672 0.0000 0.0000 4706.0659 -16155.0663 322.1164 -16137.0606 -16133.0402 318.1961 73.5547 97.5984 71075.0880 -7.1928 -6.8252 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 58.2421 -204.815 86.9476 -204.815 1063.68 -686.422 86.9476 -686.422 -128.506 GPRESSURE: 1100 26.8349 -129.383 144.634 -487.321 1014.98 -272.079 70.1886 -577.522 -3.41302 PRESSAVG: 1100 -236.463 -94.2656 275.163 -94.2656 37.9552 -67.4925 275.163 -67.4925 73.7801 GPRESSAVG: 1100 -236.836 -101.274 276.353 -90.0016 37.8009 -71.3478 276.704 -53.9637 72.1441 ENERGY: 1100 235.5423 736.9511 325.6258 45.9450 -23645.6348 1584.2537 0.0000 0.0000 4579.8249 -16137.4921 313.4756 -16116.1147 -16125.7507 318.4647 331.1383 346.1346 70490.6114 -41.5758 -42.2971 PRESSURE: 1200 -303.001 -388.677 536.927 -388.677 -81.5987 7.3605 536.927 7.3605 -404.548 GPRESSURE: 1200 -490.69 -289.179 430.438 -152.745 95.241 267.228 558.292 -221.061 -291.042 PRESSAVG: 1200 -145.862 -182.167 179.152 -182.167 -28.4697 -159.012 179.152 -159.012 -18.1287 GPRESSAVG: 1200 -151.933 -173.988 176.284 -176.088 -23.3418 -142.351 178.14 -169.457 -14.6296 ENERGY: 1200 222.0769 709.1626 311.2985 34.5199 -23626.4675 1463.4027 0.0000 0.0000 4520.0405 -16365.9664 309.3836 -16346.7008 -16347.7615 314.4949 -263.0492 -228.8302 70728.0081 -64.1535 -63.3015 WRITING COORDINATES TO DCD FILE AT STEP 1250 PRESSURE: 1300 -939.365 604.325 36.9569 604.325 -1157.25 224.288 36.9569 224.288 148.834 GPRESSURE: 1300 -903.784 638.351 315.766 563.697 -1050.26 126.478 -70.2856 341.202 90.8841 PRESSAVG: 1300 -359.465 -81.2305 88.4361 -81.2305 258.569 88.6262 88.4361 88.6262 210.791 GPRESSAVG: 1300 -364.921 -67.7515 85.3922 -99.0982 267.388 70.5618 82.3548 81.1166 209.241 ENERGY: 1300 235.9010 705.6948 315.6960 41.6773 -23636.6282 1427.6212 0.0000 0.0000 4616.3048 -16293.7331 315.9726 -16275.5821 -16273.0960 313.5013 -649.2597 -621.0543 70908.9541 36.6318 37.2362 PRESSURE: 1400 -484.146 161.103 -100.077 161.103 969.533 576.582 -100.077 576.582 -48.3102 GPRESSURE: 1400 -440.69 36.1964 50.2889 98.9384 788.774 677.769 -278.41 309.957 150.328 PRESSAVG: 1400 -224.647 69.0438 -115.466 69.0438 17.9857 188.007 -115.466 188.007 234.378 GPRESSAVG: 1400 -221.257 52.7029 -114.106 75.5138 12.1066 177.057 -109.938 196.264 235.877 ENERGY: 1400 230.6935 700.3088 317.5563 37.9314 -23904.4533 1533.7845 0.0000 0.0000 4563.0373 -16521.1415 312.3266 -16503.1281 -16499.4808 313.7685 145.6923 166.1371 69560.6617 9.2390 8.9087 PRESSURE: 1500 56.3173 -101.161 102.849 -101.161 -424.289 323.384 102.849 323.384 318.131 GPRESSURE: 1500 374.684 -256.079 230.923 -266.92 -518.258 167.932 26.9319 327.99 166.617 PRESSAVG: 1500 31.8179 -27.6211 -88.5662 -27.6211 -33.0601 4.49087 -88.5662 4.49087 170.727 GPRESSAVG: 1500 44.7323 -27.0288 -70.1859 -31.9839 -39.7042 22.869 -100.076 2.94704 162.703 ENERGY: 1500 230.4393 702.7658 332.1513 41.9520 -24100.5576 1628.8451 0.0000 0.0000 4528.9928 -16635.4112 309.9963 -16616.9480 -16615.0816 310.8711 -16.6134 7.6809 69805.2184 56.4950 55.9104 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 44.0793 -348.339 -662.775 -348.339 -248.25 97.0668 -662.775 97.0668 746.978 GPRESSURE: 1600 96.5393 -270.838 -879.984 -373.081 -116.798 144.03 -483.818 15.2379 777.284 PRESSAVG: 1600 -306.499 56.4798 43.1552 56.4798 47.9476 313.602 43.1552 313.602 104.813 GPRESSAVG: 1600 -320.386 57.6802 19.6183 55.151 57.0138 313.712 60.5621 311.908 110.11 ENERGY: 1600 253.3300 702.4049 303.4971 38.6092 -23988.5286 1544.0077 0.0000 0.0000 4470.6006 -16676.0792 305.9995 -16657.4042 -16658.5708 309.3583 180.9357 252.3417 69059.8814 -51.2461 -51.0873 PRESSURE: 1700 627.128 403.659 197.751 403.659 -373.334 -433.848 197.751 -433.848 -506.921 GPRESSURE: 1700 555.359 218.241 251.504 227.37 -189.356 -254.465 423.673 -457.126 -472.622 PRESSAVG: 1700 22.3784 -13.6686 6.96028 -13.6686 -83.5608 130.662 6.96028 130.662 68.4421 GPRESSAVG: 1700 27.4107 -21.8717 19.1768 -1.55885 -93.9402 125.881 0.494827 137.799 71.6085 ENERGY: 1700 237.6564 669.5718 327.8023 38.1434 -23986.6682 1537.5781 0.0000 0.0000 4524.0105 -16651.9057 309.6553 -16634.0342 -16631.8664 310.2845 -84.3753 -35.5397 68891.3193 2.4199 1.6930 WRITING COORDINATES TO DCD FILE AT STEP 1750 PRESSURE: 1800 -611.717 -169.545 391.164 -169.545 -510.643 82.2105 391.164 82.2105 99.2525 GPRESSURE: 1800 -597.394 -209.956 201.521 -144.768 -499.729 217.618 387.617 -107.361 236.43 PRESSAVG: 1800 -148.664 103.015 -149.926 103.015 110.608 49.3909 -149.926 49.3909 69.8467 GPRESSAVG: 1800 -139.208 109.343 -145.939 94.6404 114.555 44.0857 -147.464 54.6828 57.7942 ENERGY: 1800 244.1459 685.4098 300.2070 50.9736 -24016.5475 1560.7562 0.0000 0.0000 4494.0459 -16681.0091 307.6043 -16663.6846 -16659.3399 308.0044 -341.0357 -286.8975 69090.4632 10.5970 11.0469 PRESSURE: 1900 -336.591 53.8621 509.315 53.8621 106.243 -4.90855 509.315 -4.90855 -211.96 GPRESSURE: 1900 -288.718 12.2044 471.166 228.752 303.482 108.996 417.198 258.739 -372.816 PRESSAVG: 1900 152.107 -3.53292 63.7492 -3.53292 17.5027 -74.0315 63.7492 -74.0315 -215.956 GPRESSAVG: 1900 146.419 -6.26276 61.1226 10.1674 16.8157 -78.2403 65.0989 -70.7763 -211.127 ENERGY: 1900 227.6248 736.5233 322.8106 36.4680 -23981.8986 1526.0303 0.0000 0.0000 4592.2770 -16540.1646 314.3279 -16522.5551 -16520.0683 309.4035 -147.4359 -119.3508 69115.8623 -15.4488 -15.9643 PRESSURE: 2000 857.41 123.954 -36.4893 123.954 -132.237 -885.89 -36.4893 -885.89 387.548 GPRESSURE: 2000 903.946 287.12 -173.615 169.124 -69.1184 -734.616 412.295 -594.923 368.084 PRESSAVG: 2000 -77.9759 136.762 195.453 136.762 177.37 -66.7876 195.453 -66.7876 -15.5562 GPRESSAVG: 2000 -81.5597 140.454 196.09 127.798 176.404 -64.8106 211.662 -71.9485 -12.3396 TIMING: 2000 CPU: 433.132, 0.217888/step Wall: 437.94, 0.219073/step, 0.0365121 hours remaining, 37964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000 233.7715 694.9245 318.9529 49.2276 -24133.7832 1622.9086 0.0000 0.0000 4568.1875 -16645.8106 312.6791 -16627.6996 -16625.4167 311.4788 370.9068 400.9706 68880.5678 27.9458 27.5017 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 -553.901 122.496 -68.8888 122.496 -767.118 871.588 -68.8888 871.588 -102.825 GPRESSURE: 2100 -569.018 413.95 -229.939 1.20876 -754.822 785.702 172.684 790.254 19.2693 PRESSAVG: 2100 -106.732 104.413 -73.5476 104.413 -3.55628 62.6508 -73.5476 62.6508 16.3839 GPRESSAVG: 2100 -106.332 116.147 -74.5461 97.0353 -6.64899 69.3099 -90.6558 61.0551 17.9977 ENERGY: 2100 255.3370 652.1418 316.0803 39.9501 -24102.7001 1577.3954 0.0000 0.0000 4624.5943 -16637.2013 316.5400 -16617.8416 -16621.0110 312.1089 -474.6145 -434.8568 69048.9965 -31.3013 -31.6611 PRESSURE: 2200 -150.673 -339.968 625.127 -339.968 -372.754 -121.191 625.127 -121.191 -392.743 GPRESSURE: 2200 -19.1282 -305.772 342.252 -240.392 -471.482 -24.3624 608.077 178.006 -301.363 PRESSAVG: 2200 -119.224 -32.6913 321.804 -32.6913 143.787 224.877 321.804 224.877 26.0897 GPRESSAVG: 2200 -117.174 -34.9207 309.826 -31.2449 141.645 233.741 317.057 228.394 24.1674 ENERGY: 2200 231.0116 693.8449 319.9249 42.1662 -24052.1958 1537.1317 0.0000 0.0000 4584.4197 -16643.6968 313.7901 -16625.8634 -16623.7298 311.0394 -305.3899 -263.9912 69154.2355 16.8841 16.2128 WRITING COORDINATES TO DCD FILE AT STEP 2250 PRESSURE: 2300 -25.3676 656.268 -117.013 656.268 365.682 539.923 -117.013 539.923 389.889 GPRESSURE: 2300 -63.0688 667.234 37.8799 635.846 442.721 679.156 -260.323 598.028 388.107 PRESSAVG: 2300 -135.976 -97.7558 -69.672 -97.7558 4.2867 45.9853 -69.672 45.9853 62.0796 GPRESSAVG: 2300 -143.484 -112.639 -62.3787 -97.6442 15.2728 31.4293 -68.6324 45.2605 56.9976 ENERGY: 2300 240.9188 680.6220 325.3499 43.7724 -24183.6623 1608.2611 0.0000 0.0000 4581.5425 -16703.1956 313.5932 -16683.8651 -16684.9905 312.5033 243.4010 255.9198 68859.2413 -23.2033 -23.7379 PRESSURE: 2400 379.185 38.6907 348.26 38.6907 -761.448 282.67 348.26 282.67 -303.201 GPRESSURE: 2400 344.156 67.1659 275.142 -126.221 -1039.67 4.27864 334.839 175.864 99.3584 PRESSAVG: 2400 81.6284 -256.149 41.026 -256.149 -142.355 134.916 41.026 134.916 90.3679 GPRESSAVG: 2400 89.9842 -250.797 42.9713 -247.238 -158.664 131.46 30.183 143.743 99.3126 ENERGY: 2400 262.9071 736.7784 315.0026 41.5235 -24036.2976 1488.0516 0.0000 0.0000 4595.9275 -16596.1067 314.5778 -16578.1120 -16574.4253 312.1718 -228.4881 -198.7186 68886.1315 9.8803 10.2109 PRESSURE: 2500 -795.983 -415.935 575.667 -415.935 -8.03313 -222.996 575.667 -222.996 755.868 GPRESSURE: 2500 -842.195 -542.5 554.01 -584.465 55.1852 -182.204 750.125 39.8085 880.751 PRESSAVG: 2500 68.2528 14.3646 233.494 14.3646 -43.4834 -45.3372 233.494 -45.3372 57.2724 GPRESSAVG: 2500 67.5096 19.2499 219.501 0.429429 -34.2493 -40.5137 256.102 -49.569 49.1037 ENERGY: 2500 259.1052 656.0060 308.6776 35.6039 -24106.4302 1612.0495 0.0000 0.0000 4502.9335 -16732.0546 308.2126 -16715.2396 -16707.2674 311.4910 -16.0494 31.2471 68535.0671 27.3472 27.4547 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 -207.601 -379.692 -56.4205 -379.692 190.642 -91.3735 -56.4205 -91.3735 -50.2202 GPRESSURE: 2600 -208.191 -143.171 -144.922 -342.405 257.667 -212.462 100.615 91.3713 -105.389 PRESSAVG: 2600 272.58 -31.4838 43.1716 -31.4838 -238.954 -140.478 43.1716 -140.478 -6.5052 GPRESSAVG: 2600 272.728 -47.4882 44.4443 -19.3857 -244.681 -141.441 46.2624 -137.034 0.0274523 ENERGY: 2600 223.8337 663.1505 289.1597 45.6360 -24048.3250 1502.3741 0.0000 0.0000 4539.7308 -16784.4402 310.7313 -16765.7799 -16764.3686 308.6587 -22.3931 -18.6374 68653.7838 9.0403 9.3581 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 2600 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 2600 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 2600 ========================================== WallClock: 566.553711 CPUTime: 559.849915 Memory: 38600 kB