128 250 MHZ IP27 Processors Info: NAMD 2.4b1 for Origin2000-MPI Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Info: Please cite Kale et al., J. Comp. Phys. 151:283-312 (1999) Info: in all publications reporting results obtained with NAMD. Info: Info: Sending usage information to NAMD developers via UDP. Info: Sent data is: 1 NAMD 2.4b1 Origin2000-MPI 8 forseti1 jphillip Info: Running on 8 processors. Info: 8512 kB of memory in use. Measuring processor speeds... Done. Info: Changed directory to /u/ac/jphillip/amber Info: Configuration file is brooks.namd TCL: Suspending until startup complete. Warning: The parameter fullElectFrequency now defaults to nonbondedFreq (1) rather than stepsPerCycle. Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 500 Info: STEPS PER CYCLE 10 Info: PERIODIC CELL BASIS 1 62.23 0 0 Info: PERIODIC CELL BASIS 2 0 62.23 0 Info: PERIODIC CELL BASIS 3 0 0 62.23 Info: PERIODIC CELL CENTER 0 0 0 Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 2000 steps Info: FIRST LDB TIMESTEP 50 Info: MAX SELF PARTITIONS 50 Info: MAX PAIR PARTITIONS 20 Info: SELF PARTITION ATOMS 125 Info: PAIR PARTITION ATOMS 200 Info: PAIR2 PARTITION ATOMS 400 Info: INITIAL TEMPERATURE 300 Info: CENTER OF MASS MOVING? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: NO DCD TRAJECTORY OUTPUT Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME /usr/tmp/5dhfr_cube_out Info: NO RESTART FILE Info: SWITCHING ACTIVE Info: SWITCHING ON 7.5 Info: SWITCHING OFF 9 Info: PAIRLIST DISTANCE 11 Info: MARGIN 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 13.5 Info: TIMING OUTPUT STEPS 20 Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.348832 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 64 64 Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 1 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-05 Info: MAX ITERATIONS : 100 Info: RANDOM NUMBER SEED 314159 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB 5dhfr_cube.pdb Info: STRUCTURE FILE 5dhfr_cube.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all22_prot.inp Warning: DUPLICATE DIHEDRAL ENTRY FOR CP1-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CP3-N-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-C-NH1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 1 k=0.2 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.27 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 2 k=0.2 n=1 delta=0 k=0.27 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-NH1-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-NH1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-NH1-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-NH1-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-NH1-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-NH1-C-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-SM-SM-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=4.1 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-SM-SM-CT2 PREVIOUS VALUES MULTIPLICITY: 2 k=1 n=1 delta=0 k=4.1 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.9 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-NH1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-NH1-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-NH1-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 1 k=0.2 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.27 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 2 k=0.2 n=1 delta=0 k=0.27 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-CT2-S-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.37 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-NH1-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-NH1-C-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-S-CT2-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.37 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-SM-SM-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=4.1 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-SM-SM-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=1 n=1 delta=0 k=4.1 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.9 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.33 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.18 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT1 PREVIOUS VALUES MULTIPLICITY: 2 k=1.33 n=1 delta=0 k=0.18 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.32 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.33 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.18 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=1.33 n=1 delta=0 k=0.18 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.32 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.3 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 2 k=1.3 n=1 delta=0 k=0.3 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.42 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.3 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT2 PREVIOUS VALUES MULTIPLICITY: 2 k=1.3 n=1 delta=0 k=0.3 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.42 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.3 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=1.3 n=1 delta=0 k=0.3 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.42 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.15 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 2 k=0.24 n=1 delta=0 k=0.15 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.27 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.15 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=0.24 n=1 delta=0 k=0.15 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.27 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR N-C-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR N-C-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR N-C-CP1-N PREVIOUS VALUES MULTIPLICITY: 1 k=0.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=-0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH1-C-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH1-C-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH1-C-CP1-N PREVIOUS VALUES MULTIPLICITY: 1 k=0.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=-0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH2-CC-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH2-CC-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH2-CC-CP1-N PREVIOUS VALUES MULTIPLICITY: 1 k=0.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=-0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-CC-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-CC-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR OB-CD-OS-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.965 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=3.85 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR OB-CD-OS-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.965 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=3.85 n=2 delta=180 Info: SUMMARY OF PARAMETERS: Info: 138 BONDS Info: 341 ANGLES Info: 443 DIHEDRAL Info: 43 IMPROPER Info: 60 VDW Info: 0 VDW_PAIRS Warning: Ignored 7023 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: **************************** Info: STRUCTURE SUMMARY: Info: 23558 ATOMS Info: 16569 BONDS Info: 11584 ANGLES Info: 6701 DIHEDRALS Info: 418 IMPROPERS Info: 0 EXCLUSIONS Info: 22290 RIGID BONDS Info: 48381 DEGREES OF FREEDOM Info: 8291 HYDROGEN GROUPS Info: TOTAL MASS = 144511 amu Info: TOTAL CHARGE = -11 e Info: ***************************** Info: Entering startup phase 0 with 11328 kB of memory in use. Info: Entering startup phase 1 with 11328 kB of memory in use. Info: Entering startup phase 2 with 14816 kB of memory in use. Info: Entering startup phase 3 with 14816 kB of memory in use. Info: PATCH GRID IS 4 (PERIODIC) BY 4 (PERIODIC) BY 4 (PERIODIC) Info: REMOVING COM VELOCITY 0.0197927 -0.0177532 0.0497845 Info: Entering startup phase 4 with 17728 kB of memory in use. Info: PME using 8 (max of 8 and 8) processors for FFT and reciprocal sum. Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 17728 kB of memory in use. Info: Entering startup phase 6 with 17728 kB of memory in use. Info: Entering startup phase 7 with 17728 kB of memory in use. Info: COULOMB TABLE R-SQUARED SPACING: 0.0625 Info: COULOMB TABLE SIZE: 1301 POINTS Info: NONZERO IMPRECISION IN COULOMB TABLE: 0 2.64698e-23 Info: Entering startup phase 8 with 17728 kB of memory in use. Info: Finished startup with 17920 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 0 73.9716 341.1111 741.0431 9.3712 -72142.3826 4122.0589 0.0000 0.0000 14361.9664 -52492.8604 298.7648 14944.6578 -2270.9341 240990.2116 ENERGY: 1 145.2364 508.5624 752.8893 15.8346 -72214.3866 4055.3620 0.0000 0.0000 14247.8108 -52488.6911 296.3901 -2451.2907 -2422.5285 240990.2116 ENERGY: 2 288.1575 880.6325 783.3147 32.0992 -72424.1908 3948.0988 0.0000 0.0000 14026.3342 -52465.5538 291.7828 -2704.8920 -2692.3614 240990.2116 ENERGY: 3 373.6604 1162.5920 821.2651 51.0630 -72722.3044 3861.3825 0.0000 0.0000 13999.9111 -52452.4303 291.2332 -2885.4576 -2896.5312 240990.2116 ENERGY: 4 353.6959 1175.0362 854.8949 65.3633 -73042.3967 3788.3620 0.0000 0.0000 14338.3303 -52466.7141 298.2731 -2974.2646 -3006.5136 240990.2116 ENERGY: 5 294.8620 1009.2958 878.0053 71.2431 -73321.7480 3723.7745 0.0000 0.0000 14853.2530 -52491.3144 308.9848 -3020.0908 -3049.0826 240990.2116 ENERGY: 6 279.0317 894.6845 891.0448 69.5021 -73519.9658 3674.4474 0.0000 0.0000 15210.4565 -52500.7987 316.4155 -3050.2399 -3053.4437 240990.2116 ENERGY: 7 308.5787 950.0685 897.6831 63.7439 -73629.9534 3646.5953 0.0000 0.0000 15273.2736 -52490.0102 317.7223 -3049.6108 -3027.1900 240990.2116 ENERGY: 8 328.6361 1091.0772 901.3505 57.9716 -73675.5590 3639.5828 0.0000 0.0000 15182.1874 -52474.7535 315.8275 -2996.0726 -2967.6952 240990.2116 ENERGY: 9 315.0240 1156.8761 904.1698 54.9252 -73697.2243 3648.4028 0.0000 0.0000 15147.3485 -52470.4780 315.1027 -2905.9083 -2889.7015 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 10 300.8961 1088.6027 907.4039 55.4595 -73734.2352 3670.1182 0.0000 0.0000 15234.6392 -52477.1156 316.9186 -2826.6118 -2823.8839 240990.2116 ENERGY: 11 317.0578 974.0711 911.7246 58.7547 -73811.3321 3707.1124 0.0000 0.0000 15358.7822 -52483.8294 319.5011 -2785.5626 -2784.0362 240990.2116 ENERGY: 12 342.7677 937.8013 916.5801 63.0218 -73933.8026 3762.9378 0.0000 0.0000 15427.2689 -52483.4250 320.9258 -2762.6653 -2753.0221 240990.2116 ENERGY: 13 337.7367 1009.3959 919.7976 66.3829 -74090.5308 3837.2058 0.0000 0.0000 15441.3689 -52478.6431 321.2191 -2722.0114 -2707.9606 240990.2116 ENERGY: 14 303.3975 1104.6627 918.9487 67.5582 -74261.1331 3926.4439 0.0000 0.0000 15463.9891 -52476.1329 321.6896 -2655.7461 -2647.9335 240990.2116 ENERGY: 15 282.4928 1124.0829 913.7324 66.1332 -74423.3501 4028.1114 0.0000 0.0000 15530.3447 -52478.4527 323.0700 -2585.7305 -2587.6657 240990.2116 ENERGY: 16 299.1266 1055.6379 906.9678 62.5352 -74559.6456 4142.1931 0.0000 0.0000 15610.2182 -52482.9669 324.7316 -2526.3973 -2529.3817 240990.2116 ENERGY: 17 326.7572 977.8311 902.8899 57.9115 -74662.5293 4269.4158 0.0000 0.0000 15641.8515 -52485.8724 325.3896 -2461.5771 -2452.4415 240990.2116 ENERGY: 18 328.5901 971.5835 903.9740 53.7964 -74736.9988 4408.5955 0.0000 0.0000 15585.3013 -52485.1580 324.2132 -2361.1588 -2336.1483 240990.2116 ENERGY: 19 309.8567 1040.1394 909.0056 51.4731 -74799.3021 4555.5709 0.0000 0.0000 15452.3439 -52480.9124 321.4474 -2217.5349 -2185.3974 240990.2116 TIMING: 20 CPU: 35.5299, 0.664354/step Wall: 35.5299, 0.664354/step, 0.0885805 hours remaining, 21344 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 20 307.0829 1112.4940 914.2133 51.4044 -74871.0190 4704.5806 0.0000 0.0000 15306.0070 -52475.2368 318.4032 -2050.3535 -2024.5667 240990.2116 ENERGY: 21 333.1547 1116.5231 916.4165 53.1697 -74970.5967 4850.6643 0.0000 0.0000 15228.4260 -52472.2425 316.7893 -1881.4988 -1868.8771 240990.2116 ENERGY: 22 359.2693 1050.6983 915.2429 55.8746 -75107.7695 4991.1973 0.0000 0.0000 15260.1320 -52475.3550 317.4489 -1717.2367 -1713.3667 240990.2116 ENERGY: 23 357.5916 988.4955 912.8239 58.7192 -75281.9908 5125.7697 0.0000 0.0000 15356.5393 -52482.0514 319.4544 -1555.2595 -1550.8865 240990.2116 ENERGY: 24 340.2677 1005.2287 911.8201 61.3797 -75484.2887 5254.8815 0.0000 0.0000 15425.7553 -52484.9557 320.8943 -1400.1243 -1390.9207 240990.2116 ENERGY: 25 338.9630 1096.6758 913.5353 63.9374 -75700.2304 5378.1398 0.0000 0.0000 15428.5436 -52480.4354 320.9523 -1262.0848 -1252.0060 240990.2116 ENERGY: 26 356.9025 1179.9351 917.3247 66.4621 -75913.5112 5493.4817 0.0000 0.0000 15425.3851 -52474.0198 320.8866 -1145.0672 -1141.0000 240990.2116 ENERGY: 27 363.8986 1180.4141 921.4045 68.7138 -76109.4396 5599.1165 0.0000 0.0000 15501.6725 -52474.2196 322.4736 -1045.5414 -1047.8543 240990.2116 ENERGY: 28 341.0700 1109.6568 924.2744 70.2263 -76277.3741 5695.9582 0.0000 0.0000 15654.3242 -52481.8642 325.6491 -960.8291 -961.6723 240990.2116 ENERGY: 29 310.1963 1050.5200 925.4630 70.5640 -76412.9790 5786.8572 0.0000 0.0000 15780.8058 -52488.5727 328.2802 -894.7535 -885.2791 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 30 305.6192 1067.1700 925.0941 69.4952 -76519.6368 5873.4626 0.0000 0.0000 15792.4197 -52486.3760 328.5218 -848.6581 -828.3050 240990.2116 ENERGY: 31 328.8895 1135.9340 923.1356 67.0784 -76607.8134 5955.0206 0.0000 0.0000 15720.1499 -52477.6054 327.0184 -812.4026 -790.1193 240990.2116 ENERGY: 32 349.2859 1173.6353 919.4882 63.7243 -76691.4579 6030.0395 0.0000 0.0000 15682.9731 -52472.3116 326.2451 -772.5714 -758.2386 240990.2116 ENERGY: 33 347.0754 1133.3606 914.8647 60.1425 -76782.9339 6098.1568 0.0000 0.0000 15753.1019 -52476.2320 327.7039 -729.4314 -724.6204 240990.2116 ENERGY: 34 338.0137 1058.4219 910.8657 57.0702 -76888.4004 6160.8355 0.0000 0.0000 15879.0836 -52484.1097 330.3246 -697.0104 -694.2930 240990.2116 ENERGY: 35 347.5322 1032.5104 908.6658 54.9754 -77006.1000 6220.1115 0.0000 0.0000 15955.8294 -52486.4753 331.9212 -683.2516 -675.1102 240990.2116 ENERGY: 36 373.9980 1083.8329 907.8040 53.9799 -77128.5060 6276.8891 0.0000 0.0000 15950.7420 -52481.2601 331.8153 -677.1728 -664.0119 240990.2116 ENERGY: 37 391.8998 1153.2895 906.4552 53.9539 -77245.1799 6331.2730 0.0000 0.0000 15932.6981 -52475.6104 331.4400 -658.3265 -646.8615 240990.2116 ENERGY: 38 387.4173 1162.5997 903.2190 54.6000 -77345.4689 6383.9144 0.0000 0.0000 15977.0227 -52476.6957 332.3620 -617.7374 -611.9358 240990.2116 ENERGY: 39 375.9354 1102.2935 898.7986 55.5105 -77422.0564 6436.8122 0.0000 0.0000 16069.6360 -52483.0701 334.2886 -562.7318 -558.1929 240990.2116 TIMING: 40 CPU: 48.9363, 0.670321/step Wall: 48.9363, 0.670321/step, 0.0856521 hours remaining, 21504 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 40 379.6174 1037.4608 895.6228 56.3093 -77473.2336 6491.1757 0.0000 0.0000 16126.1241 -52486.9236 335.4637 -501.7307 -490.4917 240990.2116 ENERGY: 41 398.4544 1030.5749 895.5181 56.8212 -77503.9932 6544.7175 0.0000 0.0000 16093.8335 -52484.0735 334.7920 -433.2797 -412.9881 240990.2116 ENERGY: 42 413.2104 1075.9623 897.9814 57.0519 -77524.8831 6592.7104 0.0000 0.0000 16009.9875 -52477.9792 333.0478 -351.8528 -328.6879 240990.2116 ENERGY: 43 411.5783 1114.3571 900.9300 57.0052 -77547.0334 6630.8748 0.0000 0.0000 15957.4318 -52474.8562 331.9545 -262.8338 -245.1892 240990.2116 ENERGY: 44 399.9345 1101.5173 902.7594 56.7101 -77575.8231 6657.5970 0.0000 0.0000 15980.3873 -52476.9177 332.4320 -183.5766 -174.4027 240990.2116 ENERGY: 45 389.3562 1053.9568 903.4893 56.4786 -77609.8042 6674.4279 0.0000 0.0000 16050.7462 -52481.3491 333.8957 -130.0853 -124.9460 240990.2116 ENERGY: 46 381.2736 1027.8432 904.2930 56.8815 -77643.7499 6683.9855 0.0000 0.0000 16105.5340 -52483.9390 335.0354 -105.7645 -97.9783 240990.2116 ENERGY: 47 372.0212 1058.3179 906.1885 58.2686 -77671.9529 6687.9083 0.0000 0.0000 16106.4408 -52482.8076 335.0542 -103.2875 -91.0153 240990.2116 ENERGY: 48 363.2635 1122.3079 909.0079 60.3501 -77689.6414 6686.4989 0.0000 0.0000 16068.9961 -52479.2170 334.2753 -113.9177 -100.5458 240990.2116 ENERGY: 49 359.3479 1161.3691 911.5919 62.3268 -77694.4062 6679.0752 0.0000 0.0000 16044.1065 -52476.5889 333.7575 -130.7802 -120.5479 240990.2116 Load balancing step 0 starting at 54.905748 in 0 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 18=1.2 dCurOverload=1.2 max=37.0241 avg=30.8534 Info: Refinement at overLoad=1.02 Info: min = 30.6857 processor 3 Info: max = 31.4413 processor 7 Info: total = 246.827 average = 30.8534 Alg7 finish time: 0.081052. Info: Initial time: 8 CPUs 0.668626 s/step 3.86936 days/ns 21984 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 50 358.0264 1141.0220 912.9842 63.4317 -77687.4264 6665.5170 0.0000 0.0000 16068.8266 -52477.6185 334.2718 -146.2266 -138.9751 240990.2116 ENERGY: 51 353.1196 1085.0695 913.1889 63.3490 -77673.1211 6648.0827 0.0000 0.0000 16128.9440 -52481.3676 335.5224 -149.9146 -140.9580 240990.2116 ENERGY: 52 346.6843 1048.9884 912.7179 62.2070 -77657.7671 6630.3837 0.0000 0.0000 16173.0558 -52483.7300 336.4400 -134.3702 -119.6393 240990.2116 ENERGY: 53 349.6319 1061.2560 911.7720 60.3753 -77646.9607 6613.8347 0.0000 0.0000 16167.9174 -52482.1734 336.3331 -101.1690 -82.4618 240990.2116 ENERGY: 54 365.8927 1097.5682 910.2072 58.3468 -77641.9866 6597.1811 0.0000 0.0000 16134.3986 -52478.3921 335.6358 -59.4736 -42.4798 240990.2116 ENERGY: 55 382.4143 1113.5007 908.1896 56.6383 -77640.8067 6578.9832 0.0000 0.0000 16124.5871 -52476.4935 335.4317 -18.4551 -7.1701 240990.2116 ENERGY: 56 382.5347 1094.9668 906.6678 55.6669 -77642.5681 6559.5739 0.0000 0.0000 16164.5283 -52478.6296 336.2626 13.7007 20.6230 240990.2116 ENERGY: 57 367.2736 1069.9175 906.9554 55.6944 -77649.3016 6541.4899 0.0000 0.0000 16225.8026 -52482.1682 337.5373 28.8216 35.6503 240990.2116 ENERGY: 58 354.7657 1071.8503 909.4644 56.7746 -77663.5798 6526.8082 0.0000 0.0000 16261.0648 -52482.8518 338.2708 19.2996 28.0737 240990.2116 ENERGY: 59 356.7072 1099.7777 912.9111 58.6999 -77685.1254 6515.3067 0.0000 0.0000 16261.6992 -52480.0236 338.2840 -16.4677 -7.7766 240990.2116 TIMING: 60 CPU: 62.8233, 0.694348/step Wall: 62.8233, 0.694348/step, 0.0848647 hours remaining, 22240 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 60 364.1859 1119.5003 915.1347 61.0468 -77710.5359 6506.3063 0.0000 0.0000 16267.0306 -52477.3313 338.3949 -69.0801 -63.5544 240990.2116 ENERGY: 61 362.9266 1104.1005 914.7818 63.3313 -77736.3886 6500.1017 0.0000 0.0000 16312.4442 -52478.7024 339.3396 -125.0487 -122.9177 240990.2116 ENERGY: 62 355.1122 1068.2268 912.3480 65.1771 -77759.5975 6497.6923 0.0000 0.0000 16378.0518 -52482.9893 340.7044 -176.3999 -172.8599 240990.2116 ENERGY: 63 355.4019 1053.7793 909.7304 66.3369 -77775.6757 6499.4180 0.0000 0.0000 16405.9769 -52485.0323 341.2853 -216.4685 -206.6981 240990.2116 ENERGY: 64 367.6243 1081.3871 908.7553 66.5594 -77779.1476 6503.8340 0.0000 0.0000 16368.5704 -52482.4172 340.5072 -235.3547 -218.7895 240990.2116 ENERGY: 65 377.2748 1125.7082 910.0459 65.5921 -77765.7904 6508.1068 0.0000 0.0000 16300.6174 -52478.4452 339.0936 -221.3800 -202.7414 240990.2116 ENERGY: 66 371.4415 1144.2315 912.9835 63.4300 -77735.5648 6510.2764 0.0000 0.0000 16255.4514 -52477.7506 338.1540 -173.2016 -157.4650 240990.2116 ENERGY: 67 357.6973 1125.3167 916.4880 60.4866 -77694.1827 6510.5764 0.0000 0.0000 16243.1326 -52480.4850 337.8978 -104.9135 -93.0750 240990.2116 ENERGY: 68 354.4061 1099.4204 919.7701 57.5127 -77651.2856 6509.9609 0.0000 0.0000 16227.5860 -52482.6294 337.5744 -36.7735 -26.1544 240990.2116 ENERGY: 69 365.5255 1103.1245 922.4029 55.4316 -77616.8422 6509.1447 0.0000 0.0000 16179.9245 -52481.2884 336.5829 20.9971 33.0932 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 70 375.8960 1139.3012 923.9086 55.0828 -77598.6803 6508.3801 0.0000 0.0000 16118.2121 -52477.8995 335.2991 72.2625 84.5544 240990.2116 ENERGY: 71 373.9316 1175.5243 923.6876 56.7461 -77601.5177 6507.1367 0.0000 0.0000 16088.3219 -52476.1695 334.6773 118.4828 127.4816 240990.2116 ENERGY: 72 368.3321 1177.9426 921.6032 59.7693 -77625.5411 6505.7668 0.0000 0.0000 16114.6420 -52477.4851 335.2249 151.2445 155.4818 240990.2116 ENERGY: 73 373.9709 1144.6233 918.4848 62.7975 -77665.9366 6506.4996 0.0000 0.0000 16179.4317 -52480.1289 336.5726 161.2384 163.3644 240990.2116 ENERGY: 74 387.9675 1106.8168 915.7373 64.5202 -77713.3562 6510.7339 0.0000 0.0000 16245.7312 -52481.8494 337.9518 148.9934 154.2105 240990.2116 ENERGY: 75 391.8254 1098.5707 914.3014 64.4260 -77755.9526 6516.0865 0.0000 0.0000 16288.5203 -52482.2223 338.8420 124.3904 135.4509 240990.2116 ENERGY: 76 377.2865 1126.5483 914.0259 63.0607 -77782.8563 6517.8709 0.0000 0.0000 16302.0406 -52482.0234 339.1232 94.8431 110.3229 240990.2116 ENERGY: 77 358.7548 1167.7045 913.9967 61.5590 -77787.5515 6513.2750 0.0000 0.0000 16290.9446 -52481.3169 338.8924 61.4426 76.9981 240990.2116 ENERGY: 78 354.0164 1190.6869 913.4468 60.8373 -77769.3955 6502.8016 0.0000 0.0000 16267.5886 -52480.0181 338.4065 24.1870 36.4395 240990.2116 ENERGY: 79 360.3642 1181.0095 912.4009 61.1297 -77733.0986 6488.8558 0.0000 0.0000 16250.0518 -52479.2867 338.0417 -10.5291 -1.7790 240990.2116 TIMING: 80 CPU: 76.6872, 0.693199/step Wall: 76.6872, 0.693199/step, 0.0808732 hours remaining, 22368 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 80 360.5217 1151.9700 911.4447 62.1148 -77686.7046 6473.9131 0.0000 0.0000 16246.4229 -52480.3175 337.9662 -33.0158 -25.0678 240990.2116 ENERGY: 81 350.0885 1132.5899 910.9702 63.3034 -77639.1061 6459.4713 0.0000 0.0000 16240.5308 -52482.1520 337.8437 -40.5944 -30.5881 240990.2116 ENERGY: 82 345.8916 1141.1383 910.7603 64.2087 -77597.6831 6446.1511 0.0000 0.0000 16207.6007 -52481.9324 337.1586 -39.4439 -27.2920 240990.2116 ENERGY: 83 361.4232 1166.4831 910.1695 64.3293 -77567.3889 6434.0028 0.0000 0.0000 16152.2859 -52478.6952 336.0079 -35.7208 -23.5011 240990.2116 ENERGY: 84 384.3488 1177.1163 908.6416 63.4113 -77550.9614 6422.3094 0.0000 0.0000 16119.6120 -52475.5221 335.3282 -27.1224 -17.2085 240990.2116 ENERGY: 85 389.9491 1153.4708 906.2096 61.8402 -77549.1824 6409.5793 0.0000 0.0000 16151.6831 -52476.4502 335.9954 -10.5026 -2.8185 240990.2116 ENERGY: 86 373.7536 1112.8915 903.5110 60.4957 -77560.5543 6395.3271 0.0000 0.0000 16233.1964 -52481.3791 337.6911 8.3571 16.4134 240990.2116 ENERGY: 87 358.4862 1097.9401 901.1518 60.0866 -77580.6908 6382.0643 0.0000 0.0000 16295.8367 -52485.1251 338.9942 17.8942 29.5933 240990.2116 ENERGY: 88 364.6654 1132.2384 899.0670 60.6348 -77602.2916 6372.8646 0.0000 0.0000 16289.5263 -52483.2950 338.8629 15.3306 29.8226 240990.2116 ENERGY: 89 384.1404 1190.2533 896.6126 61.5171 -77617.2855 6368.0799 0.0000 0.0000 16238.2726 -52478.4098 337.7967 9.0560 22.0632 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 90 392.1891 1221.9194 893.4727 61.9347 -77619.9876 6366.4125 0.0000 0.0000 16207.6553 -52476.4039 337.1598 10.9058 19.1717 240990.2116 ENERGY: 91 380.7538 1205.2938 890.4203 61.4179 -77609.9840 6367.2689 0.0000 0.0000 16225.7011 -52479.1282 337.5352 22.6966 27.5769 240990.2116 ENERGY: 92 367.4011 1165.3616 888.8625 60.0937 -77592.4687 6371.5633 0.0000 0.0000 16256.5052 -52482.6813 338.1760 35.2635 41.2413 240990.2116 ENERGY: 93 370.0706 1142.2204 889.7331 58.6549 -77575.7851 6380.5875 0.0000 0.0000 16251.8709 -52482.6477 338.0796 40.2315 50.2633 240990.2116 ENERGY: 94 384.3570 1148.0777 892.7759 58.0451 -77567.6240 6393.8371 0.0000 0.0000 16211.1925 -52479.3388 337.2333 37.3863 50.1394 240990.2116 ENERGY: 95 393.2111 1158.3764 896.6798 58.9885 -77571.6953 6408.6745 0.0000 0.0000 16178.8807 -52476.8844 336.5612 29.7355 41.1923 240990.2116 ENERGY: 96 391.9414 1143.9521 900.0635 61.5663 -77586.7189 6422.5285 0.0000 0.0000 16188.4769 -52478.1901 336.7608 14.2797 22.5108 240990.2116 ENERGY: 97 392.0559 1108.3808 902.4610 65.0753 -77607.1880 6434.1153 0.0000 0.0000 16223.5908 -52481.5089 337.4913 -15.3698 -8.0637 240990.2116 ENERGY: 98 400.6824 1086.3940 904.3276 68.3805 -77626.2540 6443.3701 0.0000 0.0000 16240.1557 -52482.9436 337.8358 -57.4697 -47.2069 240990.2116 ENERGY: 99 408.0284 1103.1540 906.1156 70.5378 -77638.3332 6451.2853 0.0000 0.0000 16217.8073 -52481.4049 337.3709 -97.1732 -82.6805 240990.2116 Load balancing step 1 starting at 89.604529 in 0 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 2104 Info: Balancing from 0 = 1.02 to 0=1.02 dCurOverload=1.0122 max=31.7769 avg=31.3939 Info: Refinement at overLoad=1.02 Info: min = 30.9702 processor 3 Info: max = 31.7769 processor 7 Info: total = 251.151 average = 31.3939 TIMING: 100 CPU: 90.4018, 0.685726/step Wall: 90.4018, 0.685726/step, 0.0761917 hours remaining, 22432 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 100 402.4249 1144.1338 907.5462 71.1370 -77639.6394 6458.3864 0.0000 0.0000 16176.7829 -52479.2282 336.5175 -118.2227 -102.7768 240990.2116 ENERGY: 101 390.3782 1170.8959 908.0078 70.1539 -77628.5271 6463.3493 0.0000 0.0000 16146.8106 -52478.9314 335.8940 -120.7442 -108.6591 240990.2116 ENERGY: 102 390.1598 1162.7634 907.4942 67.6798 -77605.9102 6464.3259 0.0000 0.0000 16133.3723 -52480.1148 335.6145 -118.4225 -110.4664 240990.2116 ENERGY: 103 406.1703 1135.1633 906.7384 64.0336 -77575.0017 6460.5856 0.0000 0.0000 16121.4900 -52480.8206 335.3673 -121.0432 -113.6106 240990.2116 ENERGY: 104 421.0318 1117.8193 906.4043 60.0598 -77539.5202 6452.8823 0.0000 0.0000 16100.7749 -52480.5477 334.9364 -123.4269 -112.8313 240990.2116 ENERGY: 105 418.1715 1124.8818 906.4506 56.9238 -77501.9864 6441.9509 0.0000 0.0000 16073.4522 -52480.1555 334.3680 -116.8233 -102.4680 240990.2116 ENERGY: 106 403.6050 1146.8430 906.3585 55.4419 -77463.7275 6427.1484 0.0000 0.0000 16044.3944 -52479.9363 333.7635 -103.4936 -88.0083 240990.2116 ENERGY: 107 396.0982 1163.8011 905.7202 55.6716 -77426.1688 6407.9754 0.0000 0.0000 16017.7258 -52479.1766 333.2088 -93.0227 -79.8239 240990.2116 ENERGY: 108 400.1473 1163.9694 904.6623 57.0503 -77392.2874 6384.9925 0.0000 0.0000 16003.2965 -52478.1691 332.9086 -90.5146 -80.1986 240990.2116 ENERGY: 109 400.7821 1152.9023 903.9049 58.8021 -77366.4678 6359.3773 0.0000 0.0000 16012.4253 -52478.2738 333.0985 -90.1338 -80.9984 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 110 387.0823 1146.1272 904.2307 60.3139 -77352.7915 6333.3761 0.0000 0.0000 16042.0033 -52479.6580 333.7138 -83.6152 -73.5984 240990.2116 ENERGY: 111 369.7257 1152.5013 905.6580 61.3239 -77353.0388 6309.9845 0.0000 0.0000 16073.2136 -52480.6319 334.3630 -69.8288 -59.0421 240990.2116 ENERGY: 112 366.9599 1164.5220 907.1502 61.8940 -77365.8191 6291.3228 0.0000 0.0000 16094.2135 -52479.7567 334.7999 -54.6198 -45.3232 240990.2116 ENERGY: 113 378.8595 1164.9401 907.2799 62.2919 -77387.2199 6277.9621 0.0000 0.0000 16117.5980 -52478.2885 335.2863 -42.1854 -36.6226 240990.2116 ENERGY: 114 386.5697 1146.7218 905.2278 62.8819 -77411.7065 6268.8409 0.0000 0.0000 16162.6887 -52478.7758 336.2243 -33.8518 -31.1137 240990.2116 ENERGY: 115 378.0287 1124.5348 901.1812 63.9297 -77433.1209 6261.6427 0.0000 0.0000 16222.3866 -52481.4173 337.4662 -33.4291 -29.7782 240990.2116 ENERGY: 116 364.5766 1121.0459 896.0624 65.3433 -77446.0960 6254.6193 0.0000 0.0000 16260.9117 -52483.5367 338.2676 -47.0008 -39.5588 240990.2116 ENERGY: 117 365.7420 1143.7609 891.1431 66.6794 -77447.6928 6247.9541 0.0000 0.0000 16249.7778 -52482.6355 338.0360 -77.0480 -65.4043 240990.2116 ENERGY: 118 383.0216 1176.1204 887.7301 67.4874 -77437.5358 6242.2407 0.0000 0.0000 16201.3831 -52479.5526 337.0293 -115.6403 -102.3016 240990.2116 ENERGY: 119 397.8241 1192.1032 886.7907 67.6124 -77416.8841 6237.2764 0.0000 0.0000 16157.5722 -52477.7054 336.1179 -150.1808 -137.4703 240990.2116 TIMING: 120 CPU: 104.024, 0.681109/step Wall: 104.024, 0.681109/step, 0.0718948 hours remaining, 22432 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 120 395.6458 1180.8450 888.6438 67.2329 -77387.9650 6233.1637 0.0000 0.0000 16143.4564 -52478.9773 335.8243 -172.2817 -160.5635 240990.2116 ENERGY: 121 383.5133 1156.5061 892.7405 66.7459 -77353.9896 6230.7961 0.0000 0.0000 16142.2843 -52481.4033 335.7999 -182.8331 -170.3515 240990.2116 ENERGY: 122 378.0209 1142.1668 897.6717 66.5848 -77319.3217 6231.0717 0.0000 0.0000 16122.2246 -52481.5812 335.3826 -183.9320 -169.7054 240990.2116 ENERGY: 123 382.2993 1144.2158 901.8284 67.0067 -77289.3615 6234.5612 0.0000 0.0000 16080.1771 -52479.2730 334.5079 -171.6146 -156.8209 240990.2116 ENERGY: 124 384.3770 1147.3990 904.2976 68.0359 -77268.8006 6240.9909 0.0000 0.0000 16046.3200 -52477.3801 333.8036 -138.3047 -126.1117 240990.2116 ENERGY: 125 377.2536 1136.2657 905.1206 69.6033 -77260.0838 6248.4003 0.0000 0.0000 16045.1303 -52478.3099 333.7788 -87.6861 -79.4321 240990.2116 ENERGY: 126 370.1747 1116.4586 905.0240 71.5605 -77262.3799 6254.3156 0.0000 0.0000 16064.0607 -52480.7859 334.1726 -34.6473 -28.9589 240990.2116 ENERGY: 127 374.9232 1108.5996 905.0172 73.4825 -77271.8356 6257.7626 0.0000 0.0000 16070.4104 -52481.6401 334.3047 6.8040 13.2254 240990.2116 ENERGY: 128 387.7811 1122.4290 905.8694 74.6649 -77282.6267 6258.8161 0.0000 0.0000 16052.9959 -52480.0703 333.9425 35.6665 44.3463 240990.2116 ENERGY: 129 393.4511 1145.2910 907.6788 74.5161 -77289.1948 6257.0569 0.0000 0.0000 16032.8167 -52478.3841 333.5227 57.1925 66.8434 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 130 385.3231 1156.6450 909.8113 73.0014 -77288.2703 6252.0167 0.0000 0.0000 16032.7906 -52478.6823 333.5221 70.4173 79.6182 240990.2116 ENERGY: 131 373.8563 1149.9006 911.3046 70.6237 -77279.9622 6244.6805 0.0000 0.0000 16049.3128 -52480.2836 333.8658 67.3623 76.3263 240990.2116 ENERGY: 132 372.1116 1137.5783 911.4625 67.9504 -77267.3057 6236.9247 0.0000 0.0000 16060.2269 -52481.0515 334.0929 41.2553 51.7221 240990.2116 ENERGY: 133 379.0374 1136.9525 910.1800 65.3146 -77254.6058 6229.6940 0.0000 0.0000 16053.0510 -52480.3763 333.9436 -5.3032 7.8544 240990.2116 ENERGY: 134 382.8930 1153.0154 907.9342 63.0076 -77245.0465 6223.0387 0.0000 0.0000 16035.9463 -52479.2112 333.5878 -60.6319 -46.1281 240990.2116 ENERGY: 135 378.2728 1172.6784 905.6860 61.4504 -77239.2800 6217.3871 0.0000 0.0000 16025.1766 -52478.6288 333.3637 -112.9664 -100.1676 240990.2116 ENERGY: 136 372.4811 1175.0996 904.6113 61.0074 -77235.4607 6213.6075 0.0000 0.0000 16029.7695 -52478.8844 333.4593 -155.7204 -147.1272 240990.2116 ENERGY: 137 373.8480 1152.4110 905.4608 61.8584 -77231.0386 6211.6386 0.0000 0.0000 16045.9889 -52479.8331 333.7967 -187.4504 -182.3990 240990.2116 ENERGY: 138 379.8108 1121.4810 907.9229 64.0641 -77224.3403 6210.0657 0.0000 0.0000 16060.1617 -52480.8340 334.0915 -206.4381 -201.6955 240990.2116 ENERGY: 139 381.0781 1109.5249 910.6593 67.3459 -77215.5198 6207.5953 0.0000 0.0000 16058.3231 -52480.9932 334.0533 -209.5479 -202.1998 240990.2116 TIMING: 140 CPU: 117.701, 0.683872/step Wall: 117.701, 0.683872/step, 0.0683872 hours remaining, 22432 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 140 374.9068 1125.4395 912.0816 70.6689 -77206.3579 6204.3607 0.0000 0.0000 16038.9676 -52479.9327 333.6506 -195.0888 -185.2423 240990.2116 ENERGY: 141 368.8372 1148.9801 911.1694 72.5098 -77198.9073 6201.0669 0.0000 0.0000 16017.8989 -52478.4450 333.2124 -166.8226 -156.9572 240990.2116 ENERGY: 142 370.3914 1151.1328 907.9695 71.9309 -77193.5513 6197.7065 0.0000 0.0000 16016.3435 -52478.0768 333.1800 -132.2592 -124.1571 240990.2116 ENERGY: 143 377.2257 1125.5157 903.7119 69.2987 -77188.3518 6194.2697 0.0000 0.0000 16038.6226 -52479.7075 333.6435 -96.9321 -88.7551 240990.2116 ENERGY: 144 380.8140 1097.1222 900.1394 65.9257 -77179.5088 6191.6729 0.0000 0.0000 16061.7565 -52482.0781 334.1247 -59.7182 -47.8795 240990.2116 ENERGY: 145 378.4061 1095.6875 898.4335 63.1950 -77162.6909 6190.8492 0.0000 0.0000 16053.3045 -52482.8152 333.9489 -17.3709 -0.9151 240990.2116 ENERGY: 146 376.8638 1121.6076 898.7194 61.9498 -77134.7565 6191.3619 0.0000 0.0000 16003.1748 -52481.0791 332.9061 29.2377 47.0323 240990.2116 ENERGY: 147 382.8582 1145.7271 900.3333 62.3051 -77095.8275 6191.1483 0.0000 0.0000 15934.7878 -52478.6678 331.4834 73.3091 88.3064 240990.2116 ENERGY: 148 393.1000 1143.6979 902.3949 63.6910 -77050.4299 6187.8897 0.0000 0.0000 15881.8581 -52477.7984 330.3824 107.7101 117.8052 240990.2116 ENERGY: 149 398.3394 1122.8259 904.1517 65.2070 -77006.9837 6180.9466 0.0000 0.0000 15856.5012 -52479.0119 329.8549 125.7312 132.9573 240990.2116 Info: Benchmark time: 8 CPUs 0.68151 s/step 3.94392 days/ns 22432 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 150 395.2448 1112.3126 905.0231 66.2387 -76974.5725 6172.4098 0.0000 0.0000 15842.9956 -52480.3478 329.5739 124.2924 131.7518 240990.2116 ENERGY: 151 389.6069 1130.0802 904.6695 66.7009 -76959.8462 6165.4050 0.0000 0.0000 15823.5875 -52479.7962 329.1702 102.1327 111.0892 240990.2116 ENERGY: 152 387.3080 1162.1924 903.2430 66.6913 -76964.1812 6161.0462 0.0000 0.0000 15805.8663 -52477.8340 328.8015 60.9464 69.7880 240990.2116 ENERGY: 153 386.5977 1176.6568 901.6017 66.1807 -76982.4492 6158.3048 0.0000 0.0000 15816.0219 -52477.0856 329.0128 5.9504 13.0195 240990.2116 ENERGY: 154 382.3049 1156.7565 900.9306 65.1308 -77004.0324 6155.8980 0.0000 0.0000 15863.9720 -52479.0395 330.0103 -53.7146 -47.2845 240990.2116 ENERGY: 155 375.1716 1118.3408 901.9645 63.7773 -77017.4330 6153.2678 0.0000 0.0000 15922.6398 -52482.2713 331.2307 -107.0194 -98.1018 240990.2116 ENERGY: 156 372.4201 1094.0922 904.6233 62.6322 -77015.5643 6150.0220 0.0000 0.0000 15948.0783 -52483.6963 331.7599 -143.4888 -130.3488 240990.2116 ENERGY: 157 378.1529 1102.4214 908.1666 62.1256 -76998.6217 6145.2082 0.0000 0.0000 15920.4909 -52482.0559 331.1860 -156.6287 -140.7759 240990.2116 ENERGY: 158 386.7474 1131.8989 911.6474 62.3172 -76972.2557 6138.4960 0.0000 0.0000 15862.0531 -52479.0956 329.9704 -143.1670 -128.7014 240990.2116 ENERGY: 159 388.8474 1156.0480 914.4445 63.0021 -76943.9915 6130.7674 0.0000 0.0000 15813.3596 -52477.5224 328.9574 -106.0436 -95.8097 240990.2116 TIMING: 160 CPU: 131.287, 0.67926/step Wall: 131.287, 0.67926/step, 0.0641524 hours remaining, 22560 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 160 382.3676 1159.9552 916.5408 63.9694 -76920.6103 6122.9056 0.0000 0.0000 15796.7966 -52478.0750 328.6129 -55.5193 -49.4844 240990.2116 ENERGY: 161 374.0470 1149.5151 918.3704 65.1002 -76906.5957 6114.9965 0.0000 0.0000 15804.9643 -52479.6021 328.7828 -6.2346 -1.6077 240990.2116 ENERGY: 162 370.0997 1141.3069 920.4358 66.3067 -76903.0085 6108.2245 0.0000 0.0000 15816.0692 -52480.5657 329.0138 32.6523 39.1180 240990.2116 ENERGY: 163 368.8307 1147.4113 922.8556 67.4091 -76906.6764 6104.1869 0.0000 0.0000 15815.6522 -52480.3306 329.0051 60.2282 70.1813 240990.2116 ENERGY: 164 364.7324 1165.6751 925.1247 68.0713 -76910.7861 6101.9413 0.0000 0.0000 15805.5861 -52479.6552 328.7957 77.9548 90.5643 240990.2116 ENERGY: 165 358.0178 1182.6301 926.5004 67.9665 -76907.9008 6098.9175 0.0000 0.0000 15794.3764 -52479.4921 328.5625 84.5149 98.3786 240990.2116 ENERGY: 166 355.9637 1186.8156 926.5641 67.0366 -76894.1159 6093.6779 0.0000 0.0000 15784.2565 -52479.8014 328.3520 78.4774 92.7410 240990.2116 ENERGY: 167 363.4021 1179.2821 925.2654 65.4622 -76871.5847 6086.8846 0.0000 0.0000 15771.5769 -52479.7114 328.0882 62.0192 76.3374 240990.2116 ENERGY: 168 375.2132 1171.1375 922.6969 63.4666 -76847.5571 6079.1648 0.0000 0.0000 15756.8044 -52479.0737 327.7809 39.0828 52.7325 240990.2116 ENERGY: 169 381.5813 1171.8293 919.2174 61.4259 -76830.6321 6071.1129 0.0000 0.0000 15746.9711 -52478.4942 327.5764 12.0739 23.4970 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 170 379.1517 1179.4046 915.6924 60.1187 -76826.4475 6063.9855 0.0000 0.0000 15749.9364 -52478.1581 327.6381 -20.2811 -12.7286 240990.2116 ENERGY: 171 373.3627 1182.1859 913.1687 60.4384 -76835.8764 6057.9949 0.0000 0.0000 15770.5183 -52478.2074 328.0662 -63.5943 -59.8875 240990.2116 ENERGY: 172 370.1282 1170.9934 912.2312 62.6458 -76855.2990 6051.8825 0.0000 0.0000 15808.7015 -52478.7164 328.8605 -119.7801 -118.0610 240990.2116 ENERGY: 173 369.2007 1149.3892 912.7474 66.0093 -76879.1590 6045.2339 0.0000 0.0000 15856.6914 -52479.8871 329.8588 -181.9947 -178.5763 240990.2116 ENERGY: 174 367.4402 1132.3119 914.0313 69.1654 -76902.0993 6039.6917 0.0000 0.0000 15898.5045 -52480.9542 330.7286 -234.6577 -226.6338 240990.2116 ENERGY: 175 365.3735 1132.3477 915.2554 70.7597 -76920.9194 6036.1218 0.0000 0.0000 15920.2366 -52480.8247 331.1807 -265.2193 -252.7492 240990.2116 ENERGY: 176 366.4961 1144.5555 915.8552 70.0120 -76935.1791 6033.8498 0.0000 0.0000 15925.0339 -52479.3766 331.2805 -269.0428 -255.2600 240990.2116 ENERGY: 177 370.7601 1149.1159 915.7606 67.1825 -76946.5310 6032.2457 0.0000 0.0000 15933.3367 -52478.1296 331.4532 -246.5504 -235.0882 240990.2116 ENERGY: 178 373.0415 1134.8173 915.4392 63.6698 -76957.4059 6030.5564 0.0000 0.0000 15961.0653 -52478.8164 332.0301 -204.0363 -195.3045 240990.2116 ENERGY: 179 369.7472 1116.3363 915.4241 61.3445 -76970.0453 6027.7938 0.0000 0.0000 15998.6260 -52480.7734 332.8114 -151.3069 -143.4830 240990.2116 TIMING: 180 CPU: 145, 0.685652/step Wall: 145, 0.685652/step, 0.0609469 hours remaining, 22624 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 180 363.9163 1119.8274 915.6642 61.4046 -76986.1838 6023.5509 0.0000 0.0000 16020.2026 -52481.6178 333.2603 -99.4875 -90.8877 240990.2116 ENERGY: 181 361.0527 1152.1586 915.5986 63.6882 -77006.3431 6018.8922 0.0000 0.0000 16014.5939 -52480.3589 333.1436 -55.4470 -46.5788 240990.2116 ENERGY: 182 361.6684 1192.4468 914.6907 66.9463 -77028.9970 6016.0860 0.0000 0.0000 15998.5946 -52478.5641 332.8108 -19.4153 -11.6576 240990.2116 ENERGY: 183 361.3455 1215.0501 912.9858 69.7030 -77050.5523 6016.8685 0.0000 0.0000 15996.1644 -52478.4351 332.7602 11.6764 18.4475 240990.2116 ENERGY: 184 357.9243 1213.8905 911.5372 71.0391 -77066.3206 6021.9827 0.0000 0.0000 16009.9715 -52479.9753 333.0474 41.0464 48.7463 240990.2116 ENERGY: 185 354.9524 1202.1093 911.9250 70.8395 -77073.0976 6031.7311 0.0000 0.0000 16020.3385 -52481.2019 333.2631 70.4317 81.2784 240990.2116 ENERGY: 186 356.0980 1193.5237 914.9729 69.5392 -77071.4932 6045.6829 0.0000 0.0000 16010.9818 -52480.6947 333.0685 101.0237 114.9912 240990.2116 ENERGY: 187 358.9044 1188.7023 920.1217 67.8151 -77066.0017 6062.4354 0.0000 0.0000 15988.8678 -52479.1551 332.6084 133.2226 147.9332 240990.2116 ENERGY: 188 358.0005 1179.9500 925.8147 66.3853 -77062.6038 6079.1593 0.0000 0.0000 15974.7083 -52478.5856 332.3139 162.5799 175.6035 240990.2116 ENERGY: 189 353.8469 1167.2168 930.0913 65.7368 -77065.0226 6092.1851 0.0000 0.0000 15976.1975 -52479.7483 332.3449 178.6880 189.2236 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 190 353.6213 1161.7450 931.1083 65.8598 -77072.2859 6099.8278 0.0000 0.0000 15979.3153 -52480.8083 332.4097 172.4721 181.7894 240990.2116 ENERGY: 191 361.4167 1169.2998 927.7939 66.3021 -77079.1816 6102.7416 0.0000 0.0000 15971.5839 -52480.0435 332.2489 144.6574 153.5465 240990.2116 ENERGY: 192 371.1871 1177.4995 920.6035 66.5639 -77079.7438 6102.2721 0.0000 0.0000 15962.9800 -52478.6378 332.0699 103.5140 111.6056 240990.2116 ENERGY: 193 373.5379 1169.7110 911.7107 66.5019 -77071.6863 6100.2189 0.0000 0.0000 15971.0978 -52478.9079 332.2388 58.1511 65.5244 240990.2116 ENERGY: 194 368.2439 1148.3410 904.1569 66.3839 -77058.2685 6098.5936 0.0000 0.0000 15991.7065 -52480.8426 332.6675 13.2973 21.6071 240990.2116 ENERGY: 195 365.0146 1134.9833 900.3665 66.5102 -77046.9943 6099.2574 0.0000 0.0000 15998.9652 -52481.8971 332.8185 -28.5124 -17.7597 240990.2116 ENERGY: 196 370.4653 1144.2017 901.0102 66.8100 -77046.0307 6103.8097 0.0000 0.0000 15979.4942 -52480.2396 332.4134 -60.6805 -48.0794 240990.2116 ENERGY: 197 379.4611 1163.4586 904.9231 66.8512 -77060.5311 6112.8100 0.0000 0.0000 15955.4045 -52477.6225 331.9123 -73.5710 -61.5445 240990.2116 ENERGY: 198 383.6359 1166.1433 909.8699 66.1996 -77089.9945 6124.9953 0.0000 0.0000 15961.9841 -52477.1665 332.0492 -63.1195 -53.8738 240990.2116 ENERGY: 199 384.4050 1142.3633 913.5873 64.8132 -77128.7295 6137.6883 0.0000 0.0000 16006.4484 -52479.4240 332.9742 -38.1330 -31.6695 240990.2116 TIMING: 200 CPU: 158.645, 0.682272/step Wall: 158.645, 0.682272/step, 0.056856 hours remaining, 22624 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 200 390.1993 1111.1030 914.6500 63.2268 -77168.7054 6148.2450 0.0000 0.0000 16059.3999 -52481.8814 334.0757 -14.6334 -8.9167 240990.2116 ENERGY: 201 400.9377 1101.3186 912.9900 62.3042 -77202.4159 6155.2694 0.0000 0.0000 16087.3894 -52482.2065 334.6579 -2.2929 5.0368 240990.2116 ENERGY: 202 403.2701 1123.9633 909.8622 62.6890 -77224.3457 6158.4218 0.0000 0.0000 16085.3575 -52480.7818 334.6157 1.7949 11.7749 240990.2116 ENERGY: 203 386.6001 1163.6890 907.1372 64.4398 -77231.8283 6157.5496 0.0000 0.0000 16072.7200 -52479.6924 334.3528 5.7376 16.9737 240990.2116 ENERGY: 204 359.5315 1195.7300 906.3938 67.0152 -77225.6704 6152.3608 0.0000 0.0000 16064.5868 -52480.0524 334.1836 9.8411 20.7793 240990.2116 ENERGY: 205 343.0065 1207.9903 908.2046 69.4965 -77209.6297 6143.1526 0.0000 0.0000 16057.0222 -52480.7571 334.0262 9.6248 19.9159 240990.2116 ENERGY: 206 347.1007 1206.0259 911.7561 71.0242 -77189.2635 6132.0073 0.0000 0.0000 16040.9816 -52480.3677 333.6925 7.1322 17.5723 240990.2116 ENERGY: 207 360.6410 1200.5084 915.2514 71.2841 -77169.6654 6121.6600 0.0000 0.0000 16021.0785 -52479.2419 333.2785 14.4870 25.3852 240990.2116 ENERGY: 208 366.0270 1196.7464 916.9445 70.6638 -77153.6597 6113.2448 0.0000 0.0000 16011.0376 -52478.9955 333.0696 41.3479 52.5931 240990.2116 ENERGY: 209 359.3565 1195.8682 916.0511 69.9174 -77141.2565 6106.2687 0.0000 0.0000 16013.9520 -52479.8425 333.1302 84.8215 96.2600 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 210 351.2646 1197.7757 913.1173 69.6661 -77130.6206 6099.5536 0.0000 0.0000 16018.7962 -52480.4472 333.2310 130.6842 142.6710 240990.2116 ENERGY: 211 350.9439 1199.8591 909.5625 70.1594 -77119.6526 6091.7222 0.0000 0.0000 16017.4084 -52479.9972 333.2021 164.8461 177.4065 240990.2116 ENERGY: 212 356.3212 1197.6597 906.6454 71.2354 -77107.7595 6081.5508 0.0000 0.0000 16015.0025 -52479.3445 333.1521 179.5083 191.8195 240990.2116 ENERGY: 213 361.0867 1190.6829 904.7111 72.2670 -77096.8583 6069.0156 0.0000 0.0000 16019.6318 -52479.4631 333.2484 170.4933 181.6250 240990.2116 ENERGY: 214 364.5246 1185.5836 903.2881 72.3375 -77090.9730 6055.6168 0.0000 0.0000 16029.7798 -52479.8427 333.4595 133.9534 143.7542 240990.2116 ENERGY: 215 368.9876 1189.6595 901.7422 70.8696 -77094.6978 6043.4568 0.0000 0.0000 16040.6126 -52479.3695 333.6849 69.9421 78.2066 240990.2116 ENERGY: 216 371.7165 1200.0158 899.8311 68.1839 -77110.8939 6034.2576 0.0000 0.0000 16058.6275 -52478.2613 334.0596 -13.7536 -7.0022 240990.2116 ENERGY: 217 367.0687 1203.2230 897.7709 65.3892 -77138.3183 6028.5300 0.0000 0.0000 16098.0371 -52478.2994 334.8794 -102.7659 -97.3283 240990.2116 ENERGY: 218 357.3546 1189.9255 896.0396 63.7740 -77170.5298 6025.9352 0.0000 0.0000 16157.1873 -52480.3135 336.1099 -184.4149 -179.2374 240990.2116 ENERGY: 219 354.1565 1166.8922 895.1780 64.1851 -77197.4089 6026.1584 0.0000 0.0000 16208.1968 -52482.6419 337.1710 -251.1399 -244.0632 240990.2116 TIMING: 220 CPU: 172.307, 0.683084/step Wall: 172.307, 0.683084/step, 0.0531287 hours remaining, 22752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 220 364.3951 1151.4299 895.5501 66.6403 -77209.6779 6029.5991 0.0000 0.0000 16219.0684 -52482.9950 337.3972 -295.6619 -284.8412 240990.2116 ENERGY: 221 379.5945 1153.9488 897.0370 70.2286 -77203.4348 6036.6485 0.0000 0.0000 16184.9638 -52481.0135 336.6877 -308.7843 -294.0672 240990.2116 ENERGY: 222 385.5475 1166.9607 899.0066 73.4808 -77182.4181 6046.0923 0.0000 0.0000 16132.5455 -52478.7846 335.5973 -286.4338 -270.0555 240990.2116 ENERGY: 223 380.9796 1173.7605 900.7115 75.2184 -77156.9974 6055.5828 0.0000 0.0000 16092.6048 -52478.1397 334.7664 -238.4586 -223.4782 240990.2116 ENERGY: 224 378.9530 1167.4388 901.6557 75.2263 -77140.5243 6063.0271 0.0000 0.0000 16075.6932 -52478.5301 334.4146 -186.1842 -174.6768 240990.2116 ENERGY: 225 388.2176 1155.8909 901.7242 74.1267 -77143.8694 6067.3861 0.0000 0.0000 16078.0573 -52478.4667 334.4638 -149.6436 -141.2059 240990.2116 ENERGY: 226 400.9000 1148.0965 901.2492 72.7013 -77170.4059 6069.5234 0.0000 0.0000 16099.7721 -52478.1634 334.9155 -133.8938 -127.8498 240990.2116 ENERGY: 227 404.3103 1143.6548 900.9611 71.4476 -77214.0667 6071.3826 0.0000 0.0000 16143.3799 -52478.9305 335.8227 -134.5883 -129.7672 240990.2116 ENERGY: 228 399.7170 1138.2496 901.5629 70.6167 -77262.6494 6073.8074 0.0000 0.0000 16197.9341 -52480.7617 336.9575 -148.9017 -143.9892 240990.2116 ENERGY: 229 400.4991 1132.2501 903.1858 70.3380 -77303.9420 6076.4747 0.0000 0.0000 16239.3007 -52481.8937 337.8181 -177.4873 -170.6534 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 230 411.6463 1128.8479 905.3587 70.6024 -77330.7941 6080.0587 0.0000 0.0000 16253.2338 -52481.0463 338.1079 -212.9706 -203.3176 240990.2116 ENERGY: 231 420.1822 1127.0992 907.4923 71.2410 -77343.0355 6086.3607 0.0000 0.0000 16251.2037 -52479.4564 338.0657 -238.9290 -226.9591 240990.2116 ENERGY: 232 411.8106 1123.6936 909.3819 72.0690 -77346.3695 6096.4310 0.0000 0.0000 16253.5183 -52479.4652 338.1138 -242.9574 -229.8871 240990.2116 ENERGY: 233 391.6493 1121.0606 911.3505 73.0061 -77349.0928 6110.4647 0.0000 0.0000 16260.7143 -52480.8472 338.2635 -226.1273 -213.2166 240990.2116 ENERGY: 234 379.5499 1125.7038 913.8370 73.8380 -77358.3127 6128.2576 0.0000 0.0000 16255.8275 -52481.2990 338.1619 -199.0902 -187.1573 240990.2116 ENERGY: 235 385.2699 1138.2101 916.7674 73.9762 -77377.2351 6149.5462 0.0000 0.0000 16233.5196 -52479.9456 337.6978 -168.3647 -158.2089 240990.2116 ENERGY: 236 396.9223 1151.0214 919.4495 72.8385 -77404.3985 6173.7790 0.0000 0.0000 16211.8943 -52478.4935 337.2479 -131.2766 -123.0315 240990.2116 ENERGY: 237 397.7067 1156.5472 921.0555 70.4805 -77435.0087 6199.9884 0.0000 0.0000 16210.4463 -52478.7842 337.2178 -83.1587 -75.7730 240990.2116 ENERGY: 238 387.5028 1152.7587 921.1047 67.6410 -77462.8933 6227.3321 0.0000 0.0000 16226.2605 -52480.2935 337.5468 -24.3520 -16.6292 240990.2116 ENERGY: 239 380.8449 1141.6766 919.6320 65.2368 -77482.3989 6254.7904 0.0000 0.0000 16238.7920 -52481.4261 337.8075 39.0370 48.1075 240990.2116 TIMING: 240 CPU: 186.087, 0.688995/step Wall: 186.087, 0.688995/step, 0.0497607 hours remaining, 22752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 240 386.1121 1129.3800 917.1609 63.9327 -77489.7082 6280.6134 0.0000 0.0000 16230.9667 -52481.5423 337.6447 101.3076 112.9222 240990.2116 ENERGY: 241 395.5106 1125.3809 914.6457 63.9927 -77484.1705 6303.1648 0.0000 0.0000 16200.6085 -52480.8673 337.0132 162.6801 177.1465 240990.2116 ENERGY: 242 398.1035 1133.6872 913.1338 65.2546 -77469.4987 6321.3301 0.0000 0.0000 16158.1720 -52479.8175 336.1304 224.1633 239.8488 240990.2116 ENERGY: 243 394.8723 1147.3591 913.0193 67.1781 -77454.1891 6334.3065 0.0000 0.0000 16118.4318 -52479.0220 335.3037 279.2232 293.6280 240990.2116 ENERGY: 244 394.1431 1158.4271 913.7206 69.0106 -77449.2642 6342.8205 0.0000 0.0000 16092.4358 -52478.7067 334.7629 318.5470 330.4084 240990.2116 ENERGY: 245 396.6703 1168.3922 914.2738 70.1200 -77463.9822 6350.2886 0.0000 0.0000 16085.7976 -52478.4397 334.6248 341.8513 351.1889 240990.2116 ENERGY: 246 394.5066 1181.4178 914.0531 70.3415 -77501.6723 6360.2794 0.0000 0.0000 16102.7634 -52478.3105 334.9777 355.8749 362.9034 240990.2116 ENERGY: 247 385.1861 1192.3195 912.8974 70.0079 -77557.6907 6373.5153 0.0000 0.0000 16144.7990 -52478.9655 335.8522 364.4170 368.7839 240990.2116 ENERGY: 248 378.3215 1190.9248 910.8864 69.5842 -77620.8591 6387.9298 0.0000 0.0000 16202.8351 -52480.3774 337.0595 363.7376 365.7870 240990.2116 ENERGY: 249 382.7652 1175.0670 908.4564 69.2488 -77676.4309 6401.0566 0.0000 0.0000 16258.2290 -52481.6080 338.2118 351.0220 353.6130 240990.2116 Info: Benchmark time: 8 CPUs 0.686838 s/step 3.97476 days/ns 22752 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 250 392.4067 1153.2660 906.6091 68.8111 -77710.0250 6412.6084 0.0000 0.0000 16294.0311 -52482.2925 338.9566 335.8349 342.3709 240990.2116 ENERGY: 251 392.8441 1137.8403 906.4056 67.9803 -77712.1623 6423.9634 0.0000 0.0000 16300.3466 -52482.7820 339.0880 332.8752 345.8129 240990.2116 ENERGY: 252 381.7593 1137.2128 908.1284 66.7352 -77682.6667 6435.2621 0.0000 0.0000 16270.7560 -52482.8128 338.4724 346.4733 365.0466 240990.2116 ENERGY: 253 373.9117 1149.0612 910.9779 65.4565 -77631.7182 6444.0839 0.0000 0.0000 16206.9619 -52481.2651 337.1453 364.0215 384.2090 240990.2116 ENERGY: 254 381.3246 1159.0181 913.4899 64.6371 -77576.3276 6447.3863 0.0000 0.0000 16132.1434 -52478.3282 335.5889 367.5520 384.6024 240990.2116 ENERGY: 255 395.2170 1152.9573 914.3748 64.4818 -77533.7812 6444.1885 0.0000 0.0000 16086.0883 -52476.4736 334.6309 348.5531 360.4583 240990.2116 ENERGY: 256 396.1372 1134.0125 913.2393 64.8198 -77514.9574 6435.9538 0.0000 0.0000 16093.1682 -52477.6268 334.7781 311.8786 319.8202 240990.2116 ENERGY: 257 380.2890 1122.0083 910.6430 65.2918 -77521.3618 6425.4232 0.0000 0.0000 16137.1302 -52480.5763 335.6927 265.7236 272.6203 240990.2116 ENERGY: 258 366.4600 1131.4673 907.6920 65.5288 -77545.9266 6414.7359 0.0000 0.0000 16177.9886 -52482.0540 336.5426 216.6898 223.8505 240990.2116 ENERGY: 259 373.3055 1153.9636 905.5688 65.2807 -77577.0443 6403.5667 0.0000 0.0000 16194.5408 -52480.8183 336.8869 170.0318 177.1289 240990.2116 TIMING: 260 CPU: 199.858, 0.688588/step Wall: 199.858, 0.688588/step, 0.0459059 hours remaining, 22752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 260 396.4450 1166.8531 905.0146 64.5078 -77603.0002 6389.3014 0.0000 0.0000 16201.9867 -52478.8917 337.0418 134.6395 141.3113 240990.2116 ENERGY: 261 414.5921 1157.2728 905.9262 63.4159 -77615.5751 6369.8409 0.0000 0.0000 16225.6048 -52478.9224 337.5332 121.2849 128.6417 240990.2116 ENERGY: 262 415.2948 1134.4726 907.4556 62.5174 -77612.2623 6346.5540 0.0000 0.0000 16264.9442 -52481.0238 338.3515 135.4714 145.1911 240990.2116 ENERGY: 263 406.5908 1120.2264 908.6833 62.4611 -77596.0031 6323.0711 0.0000 0.0000 16292.2559 -52482.7146 338.9197 170.8757 183.6198 240990.2116 ENERGY: 264 402.1922 1129.0195 909.1152 63.5061 -77573.1733 6302.2303 0.0000 0.0000 16285.1825 -52481.9275 338.7725 212.8927 227.3145 240990.2116 ENERGY: 265 403.0024 1155.3056 908.6503 65.2806 -77550.8779 6284.9900 0.0000 0.0000 16254.1300 -52479.5190 338.1265 248.4518 261.7830 240990.2116 ENERGY: 266 399.3733 1179.5874 907.5357 67.1715 -77534.5801 6271.1598 0.0000 0.0000 16231.6030 -52478.1495 337.6579 270.0278 280.5834 240990.2116 ENERGY: 267 387.6894 1188.0619 906.2459 68.7378 -77526.9262 6260.6775 0.0000 0.0000 16236.5230 -52478.9907 337.7603 274.3787 282.6042 240990.2116 ENERGY: 268 375.8783 1183.2559 905.0465 69.7298 -77526.9829 6254.0999 0.0000 0.0000 16258.4634 -52480.5091 338.2167 262.4065 270.1893 240990.2116 ENERGY: 269 370.9470 1175.4224 903.6973 69.9800 -77530.4547 6252.2357 0.0000 0.0000 16277.2285 -52480.9438 338.6071 242.3865 250.9410 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 270 369.0687 1170.0368 901.7091 69.3823 -77531.1611 6255.0473 0.0000 0.0000 16285.1639 -52480.7530 338.7721 226.4981 235.9898 240990.2116 ENERGY: 271 363.9552 1166.8557 898.8982 67.9994 -77523.1947 6260.6937 0.0000 0.0000 16283.8086 -52480.9838 338.7439 221.8367 232.7366 240990.2116 ENERGY: 272 359.6777 1164.1865 895.6776 66.2521 -77504.1199 6265.8829 0.0000 0.0000 16271.1965 -52481.2466 338.4816 226.0740 237.8279 240990.2116 ENERGY: 273 366.2825 1159.0180 892.9028 64.9439 -77476.7694 6267.6854 0.0000 0.0000 16245.3067 -52480.6300 337.9430 229.2791 240.8926 240990.2116 ENERGY: 274 383.4248 1148.8405 891.5719 64.9558 -77448.2282 6265.5704 0.0000 0.0000 16214.3216 -52479.5433 337.2984 223.9128 234.6560 240990.2116 ENERGY: 275 396.7208 1137.2036 892.3852 66.7194 -77426.2316 6261.3329 0.0000 0.0000 16192.8328 -52479.0367 336.8514 210.4496 220.5518 240990.2116 ENERGY: 276 394.1894 1131.8409 895.2681 69.8554 -77415.8338 6257.5118 0.0000 0.0000 16187.6242 -52479.5440 336.7431 193.5323 203.4783 240990.2116 ENERGY: 277 381.4526 1135.2342 899.4168 73.3737 -77417.2690 6256.3130 0.0000 0.0000 16190.9419 -52480.5368 336.8121 176.2509 185.7282 240990.2116 ENERGY: 278 374.6616 1142.6362 903.8470 76.2352 -77425.8324 6259.1608 0.0000 0.0000 16188.2887 -52481.0028 336.7569 159.7473 168.9360 240990.2116 ENERGY: 279 380.0447 1147.8256 907.9322 77.7143 -77433.5833 6266.0744 0.0000 0.0000 16173.5839 -52480.4083 336.4510 150.4962 160.0124 240990.2116 TIMING: 280 CPU: 213.634, 0.68876/step Wall: 213.634, 0.68876/step, 0.0420909 hours remaining, 22752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 280 387.9094 1145.7975 911.5313 77.4903 -77433.1066 6275.7684 0.0000 0.0000 16154.9670 -52479.6426 336.0637 160.0837 170.4474 240990.2116 ENERGY: 281 388.4032 1135.0367 914.6186 75.6594 -77421.7828 6286.2312 0.0000 0.0000 16142.0150 -52479.8187 335.7943 194.8909 206.0525 240990.2116 ENERGY: 282 385.0168 1121.7671 916.9148 72.6275 -77403.7149 6295.1383 0.0000 0.0000 16131.7537 -52480.4966 335.5808 247.4677 258.6100 240990.2116 ENERGY: 283 386.8686 1116.8049 918.0418 68.9383 -77387.1636 6300.6892 0.0000 0.0000 16115.6108 -52480.2101 335.2450 300.9460 311.1836 240990.2116 ENERGY: 284 393.0017 1124.0883 917.9693 65.1955 -77379.8701 6302.7977 0.0000 0.0000 16098.0049 -52478.8127 334.8788 342.0154 350.6708 240990.2116 ENERGY: 285 392.5164 1136.4468 917.1435 62.0411 -77385.5256 6302.5958 0.0000 0.0000 16096.6147 -52478.1673 334.8498 365.2645 372.3209 240990.2116 ENERGY: 286 380.6783 1146.6625 916.0390 60.0681 -77402.7022 6301.1831 0.0000 0.0000 16118.5566 -52479.5145 335.3063 367.7111 374.4231 240990.2116 ENERGY: 287 368.0517 1156.7050 914.8188 59.6005 -77425.3115 6298.8017 0.0000 0.0000 16146.0620 -52481.2719 335.8785 346.9800 354.5347 240990.2116 ENERGY: 288 368.6675 1170.5068 913.4729 60.4876 -77444.7764 6294.6441 0.0000 0.0000 16155.6232 -52481.3744 336.0774 303.7091 312.7676 240990.2116 ENERGY: 289 382.3213 1183.7516 912.0149 62.1558 -77452.8064 6287.4791 0.0000 0.0000 16144.9652 -52480.1187 335.8556 248.0006 258.0911 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 290 395.0425 1188.8479 910.5080 63.8831 -77445.1285 6277.2668 0.0000 0.0000 16130.1354 -52479.4450 335.5472 196.0041 206.9979 240990.2116 ENERGY: 291 396.9265 1186.0876 909.0526 65.1378 -77424.1013 6265.7910 0.0000 0.0000 16121.1962 -52479.9096 335.3612 161.1083 173.3718 240990.2116 ENERGY: 292 393.1247 1182.1735 907.7900 65.8472 -77398.0578 6254.7141 0.0000 0.0000 16114.2350 -52480.1733 335.2164 145.3180 158.3165 240990.2116 ENERGY: 293 394.7237 1179.9853 906.7932 66.3584 -77378.1250 6244.0347 0.0000 0.0000 16106.7415 -52479.4883 335.0605 138.6261 150.6334 240990.2116 ENERGY: 294 404.1692 1177.0423 905.8773 67.0931 -77373.7251 6233.0472 0.0000 0.0000 16107.7437 -52478.7524 335.0813 127.7565 137.4045 240990.2116 ENERGY: 295 414.6731 1173.0447 904.6191 68.2620 -77388.5096 6221.7278 0.0000 0.0000 16127.1888 -52478.9942 335.4859 103.3917 110.8395 240990.2116 ENERGY: 296 420.6624 1171.2044 902.8527 69.8352 -77418.0455 6210.6247 0.0000 0.0000 16162.8883 -52479.9778 336.2285 62.5185 68.8963 240990.2116 ENERGY: 297 422.3644 1173.5405 901.1118 71.6263 -77451.6807 6200.4670 0.0000 0.0000 16201.5287 -52481.0421 337.0323 7.9439 14.7657 240990.2116 ENERGY: 298 420.3128 1181.0177 900.2993 73.3685 -77477.0483 6192.6180 0.0000 0.0000 16227.6864 -52481.7457 337.5765 -49.9075 -41.1756 240990.2116 ENERGY: 299 412.0269 1194.7473 900.8697 74.7594 -77484.6685 6188.8874 0.0000 0.0000 16231.5525 -52481.8253 337.6569 -94.7186 -83.3535 240990.2116 TIMING: 300 CPU: 227.491, 0.692883/step Wall: 227.491, 0.692883/step, 0.0384935 hours remaining, 22752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 300 397.8986 1211.5614 902.3434 75.4533 -77471.3927 6190.5384 0.0000 0.0000 16212.2113 -52481.3862 337.2545 -112.6871 -98.9013 240990.2116 ENERGY: 301 385.9532 1222.6276 903.6683 75.1214 -77441.2561 6197.8778 0.0000 0.0000 16175.2030 -52480.8048 336.4847 -98.8201 -84.1183 240990.2116 ENERGY: 302 384.8882 1221.1539 904.1322 73.6943 -77403.0123 6210.1649 0.0000 0.0000 16129.0080 -52479.9709 335.5237 -57.8430 -43.7714 240990.2116 ENERGY: 303 392.8235 1208.0366 903.9000 71.5631 -77366.6961 6225.0566 0.0000 0.0000 16086.4648 -52478.8516 334.6387 0.3265 12.6366 240990.2116 ENERGY: 304 397.9141 1189.8267 903.7445 69.4413 -77341.4388 6239.2761 0.0000 0.0000 16062.8266 -52478.4096 334.1470 63.1882 73.3913 240990.2116 ENERGY: 305 392.4081 1175.5755 904.2857 67.9696 -77333.8151 6250.6672 0.0000 0.0000 16063.7723 -52479.1366 334.1666 117.2618 125.8880 240990.2116 ENERGY: 306 382.4658 1172.6069 905.4194 67.4079 -77346.3413 6258.4226 0.0000 0.0000 16080.0595 -52479.9592 334.5054 149.3029 157.1742 240990.2116 ENERGY: 307 379.8151 1179.3137 906.5309 67.5706 -77376.1903 6261.8143 0.0000 0.0000 16101.3883 -52479.7575 334.9491 151.3495 158.7241 240990.2116 ENERGY: 308 385.8570 1183.9460 907.0725 67.9134 -77414.9950 6260.8613 0.0000 0.0000 16130.1128 -52479.2319 335.5467 127.4557 134.3629 240990.2116 ENERGY: 309 390.2526 1176.0958 906.8501 67.7643 -77450.9655 6257.3460 0.0000 0.0000 16172.9344 -52479.7223 336.4375 93.2703 100.5415 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 310 385.9798 1158.5972 905.9973 66.7696 -77474.1968 6252.9778 0.0000 0.0000 16222.4665 -52481.4085 337.4679 64.0576 72.8769 240990.2116 ENERGY: 311 379.3264 1144.5165 904.8135 65.2973 -77480.6308 6248.5171 0.0000 0.0000 16255.3363 -52482.8237 338.1516 46.6418 57.1342 240990.2116 ENERGY: 312 380.9976 1143.7406 903.7804 64.2846 -77472.3084 6245.1171 0.0000 0.0000 16251.8852 -52482.5028 338.0799 40.6588 52.7128 240990.2116 ENERGY: 313 391.6816 1153.2508 903.4043 64.4917 -77454.7544 6244.3805 0.0000 0.0000 16216.9963 -52480.5491 337.3541 47.2427 59.7189 240990.2116 ENERGY: 314 402.2304 1159.2455 903.7906 65.9121 -77434.9540 6246.9600 0.0000 0.0000 16178.1071 -52478.7083 336.5451 66.6369 78.3602 240990.2116 ENERGY: 315 406.5385 1149.5512 904.4925 68.0071 -77419.9784 6252.1580 0.0000 0.0000 16160.6421 -52478.5890 336.1818 93.1131 103.4744 240990.2116 ENERGY: 316 407.8180 1127.0171 904.7729 70.4218 -77415.1753 6258.6011 0.0000 0.0000 16166.6380 -52479.9066 336.3065 114.7592 124.2528 240990.2116 ENERGY: 317 410.4956 1109.7025 904.1234 73.3094 -77422.7892 6265.5479 0.0000 0.0000 16178.7319 -52480.8785 336.5581 122.0385 131.8459 240990.2116 ENERGY: 318 411.4457 1112.7281 902.6152 76.9980 -77441.3719 6273.5536 0.0000 0.0000 16183.4820 -52480.5493 336.6569 116.2236 126.7427 240990.2116 ENERGY: 319 404.7978 1131.8607 900.6174 81.4375 -77466.3235 6283.5340 0.0000 0.0000 16184.1862 -52479.8900 336.6715 106.1298 116.3522 240990.2116 TIMING: 320 CPU: 241.302, 0.690544/step Wall: 241.302, 0.690544/step, 0.0345272 hours remaining, 22752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 320 393.8601 1149.8190 898.5620 85.8781 -77491.8584 6295.0848 0.0000 0.0000 16188.4896 -52480.1648 336.7611 96.8708 105.5153 240990.2116 ENERGY: 321 391.2788 1155.3950 897.1471 89.0288 -77512.5831 6305.9143 0.0000 0.0000 16192.8665 -52480.9527 336.8521 86.2930 93.3798 240990.2116 ENERGY: 322 403.7976 1151.2625 897.2109 89.7119 -77524.6072 6314.0624 0.0000 0.0000 16187.5422 -52481.0197 336.7414 73.5743 80.2815 240990.2116 ENERGY: 323 421.5082 1145.9018 899.1166 87.4882 -77526.0984 6319.7692 0.0000 0.0000 16171.9596 -52480.3548 336.4172 65.1887 73.0905 240990.2116 ENERGY: 324 428.1746 1144.6857 902.2444 82.6845 -77517.5989 6324.5112 0.0000 0.0000 16155.3010 -52479.9975 336.0707 69.3271 79.1030 240990.2116 ENERGY: 325 419.9667 1148.2700 905.1410 76.1349 -77501.8289 6328.4722 0.0000 0.0000 16143.7252 -52480.1191 335.8299 83.9781 95.1468 240990.2116 ENERGY: 326 407.3501 1153.1807 906.3858 69.1371 -77483.0204 6329.9374 0.0000 0.0000 16137.0053 -52480.0240 335.6901 95.6560 107.4024 240990.2116 ENERGY: 327 399.5022 1152.9503 905.6203 63.2827 -77465.5075 6327.7111 0.0000 0.0000 16136.7844 -52479.6565 335.6855 92.5980 104.2172 240990.2116 ENERGY: 328 394.9727 1143.7415 903.7246 59.8125 -77452.1460 6322.8247 0.0000 0.0000 16147.1564 -52479.9136 335.9012 73.4444 84.8523 240990.2116 ENERGY: 329 390.1666 1130.3861 901.8227 59.0390 -77443.3354 6317.2336 0.0000 0.0000 16163.6097 -52481.0777 336.2435 42.9416 54.3812 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 330 389.6650 1123.3103 900.3386 60.3899 -77437.5326 6311.9451 0.0000 0.0000 16169.7916 -52482.0921 336.3721 4.5582 16.0429 240990.2116 ENERGY: 331 400.8105 1128.3541 899.0389 62.8465 -77432.3185 6307.2743 0.0000 0.0000 16152.3652 -52481.6290 336.0096 -37.7709 -26.9473 240990.2116 ENERGY: 332 419.7750 1141.9107 897.4412 65.2744 -77425.1255 6302.7120 0.0000 0.0000 16118.0882 -52479.9241 335.2965 -76.7519 -67.2981 240990.2116 ENERGY: 333 431.1125 1155.4535 895.0182 66.5963 -77413.8812 6296.7434 0.0000 0.0000 16090.2010 -52478.7562 334.7164 -103.1077 -94.7276 240990.2116 ENERGY: 334 425.4777 1162.3627 891.3680 66.1255 -77398.0851 6288.6993 0.0000 0.0000 16084.7662 -52479.2857 334.6034 -109.3589 -101.3881 240990.2116 ENERGY: 335 412.6230 1161.9074 886.4732 64.0831 -77379.8495 6279.7719 0.0000 0.0000 16094.3251 -52480.6658 334.8022 -96.2476 -87.7058 240990.2116 ENERGY: 336 409.9689 1158.6169 880.7671 61.7196 -77362.8298 6270.8753 0.0000 0.0000 16099.8653 -52481.0167 334.9175 -71.2871 -61.5088 240990.2116 ENERGY: 337 420.7731 1156.8891 875.0307 60.6549 -77350.3336 6261.0773 0.0000 0.0000 16095.9013 -52480.0072 334.8350 -41.7979 -30.6933 240990.2116 ENERGY: 338 431.3680 1156.7347 870.2676 61.9089 -77343.9798 6248.8327 0.0000 0.0000 16095.7600 -52479.1078 334.8321 -10.0705 1.4773 240990.2116 ENERGY: 339 430.2990 1156.5118 867.2647 65.3817 -77343.8223 6233.3927 0.0000 0.0000 16111.2776 -52479.6949 335.1549 20.5498 31.8197 240990.2116 TIMING: 340 CPU: 255.161, 0.692938/step Wall: 255.161, 0.692938/step, 0.0307973 hours remaining, 22752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 340 422.2967 1158.9096 866.1153 70.0791 -77348.0180 6214.3116 0.0000 0.0000 16135.2500 -52481.0557 335.6535 41.8743 52.5068 240990.2116 ENERGY: 341 419.1822 1169.7262 866.1273 74.6616 -77352.6426 6191.1681 0.0000 0.0000 16150.3381 -52481.4390 335.9674 44.8752 55.1938 240990.2116 ENERGY: 342 422.5234 1188.1617 866.1708 77.7136 -77352.3201 6164.8585 0.0000 0.0000 16152.6455 -52480.2466 336.0154 30.0778 40.4658 240990.2116 ENERGY: 343 422.5396 1202.3760 865.3398 78.0238 -77342.6322 6136.8798 0.0000 0.0000 16158.4041 -52479.0691 336.1352 5.7445 15.6264 240990.2116 ENERGY: 344 413.7549 1200.6905 863.4531 75.4598 -77322.7617 6107.6827 0.0000 0.0000 16181.9793 -52479.7414 336.6256 -25.5418 -16.6845 240990.2116 ENERGY: 345 404.6694 1186.1004 861.1358 71.5108 -77296.5050 6078.4718 0.0000 0.0000 16213.1020 -52481.5148 337.2731 -69.2333 -61.0479 240990.2116 ENERGY: 346 407.2024 1174.3116 859.4108 68.3418 -77270.6402 6051.9251 0.0000 0.0000 16227.4093 -52482.0391 337.5707 -130.1425 -121.5361 240990.2116 ENERGY: 347 420.4022 1178.0578 858.9897 67.2470 -77251.5645 6029.4328 0.0000 0.0000 16216.6164 -52480.8187 337.3462 -205.5097 -195.6335 240990.2116 ENERGY: 348 431.2600 1195.8965 859.9276 68.0268 -77242.7303 6011.3813 0.0000 0.0000 16196.9094 -52479.3288 336.9362 -283.5233 -272.4682 240990.2116 ENERGY: 349 431.1747 1213.8780 861.8292 69.5070 -77244.3892 5998.8249 0.0000 0.0000 16190.3745 -52478.8010 336.8003 -348.6995 -338.2643 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 350 425.2124 1217.8179 864.1328 70.4286 -77254.2033 5991.7623 0.0000 0.0000 16205.3327 -52479.5165 337.1114 -394.7283 -385.9441 240990.2116 ENERGY: 351 422.5384 1206.6379 866.2979 69.9831 -77266.8151 5988.3778 0.0000 0.0000 16232.3014 -52480.6785 337.6725 -422.3924 -414.6002 240990.2116 ENERGY: 352 422.9408 1192.6147 867.7975 68.0079 -77274.7167 5987.2486 0.0000 0.0000 16254.7344 -52481.3729 338.1391 -430.8960 -421.8088 240990.2116 ENERGY: 353 418.8030 1187.1586 868.1391 65.1507 -77271.1671 5988.7002 0.0000 0.0000 16261.8179 -52481.3976 338.2865 -414.8003 -403.2584 240990.2116 ENERGY: 354 408.7682 1188.6551 867.3615 62.7215 -77253.5140 5993.1394 0.0000 0.0000 16251.6820 -52481.1862 338.0756 -374.4574 -361.1334 240990.2116 ENERGY: 355 402.0760 1186.4307 866.3660 61.8920 -77224.4048 5999.8319 0.0000 0.0000 16227.0568 -52480.7512 337.5634 -319.5858 -306.3985 240990.2116 ENERGY: 356 406.2543 1173.8293 866.2770 62.8790 -77190.5603 6007.0410 0.0000 0.0000 16194.4215 -52479.8583 336.8845 -263.6443 -251.9524 240990.2116 ENERGY: 357 415.8973 1154.8191 867.5219 64.9330 -77160.3746 6012.2635 0.0000 0.0000 16165.9844 -52478.9554 336.2929 -215.7542 -205.6600 240990.2116 ENERGY: 358 419.4428 1139.3311 869.5697 66.9776 -77141.6443 6013.2514 0.0000 0.0000 16154.4035 -52478.6682 336.0520 -178.6162 -169.6587 240990.2116 ENERGY: 359 414.5374 1132.7662 871.4492 68.1770 -77139.6207 6009.7903 0.0000 0.0000 16163.8159 -52479.0846 336.2478 -152.6361 -144.3312 240990.2116 TIMING: 360 CPU: 269.035, 0.693725/step Wall: 269.035, 0.693725/step, 0.0269782 hours remaining, 22752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 360 410.0515 1131.0977 872.5915 68.1563 -77154.5002 6003.9534 0.0000 0.0000 16189.0157 -52479.6342 336.7720 -137.5322 -129.8315 240990.2116 ENERGY: 361 412.3754 1127.2748 873.2217 67.0931 -77180.7034 5998.3910 0.0000 0.0000 16222.2941 -52480.0533 337.4643 -132.4248 -124.8390 240990.2116 ENERGY: 362 415.8071 1120.3611 873.9899 65.6198 -77208.8861 5995.0432 0.0000 0.0000 16257.4896 -52480.5754 338.1964 -133.3501 -124.7046 240990.2116 ENERGY: 363 410.5825 1115.5911 875.4092 64.4383 -77230.4180 5995.6778 0.0000 0.0000 16287.4023 -52481.3169 338.8187 -134.4262 -123.8327 240990.2116 ENERGY: 364 397.2189 1115.5685 877.6139 63.9853 -77240.8299 6002.0532 0.0000 0.0000 16302.6142 -52481.7759 339.1351 -132.3114 -120.2311 240990.2116 ENERGY: 365 387.1503 1116.1574 880.5357 64.3432 -77240.8731 6014.4169 0.0000 0.0000 16296.6490 -52481.6205 339.0111 -129.7483 -117.2252 240990.2116 ENERGY: 366 388.7056 1114.0764 884.1670 65.2704 -77235.3266 6031.0998 0.0000 0.0000 16271.1076 -52480.8998 338.4797 -129.9117 -117.9316 240990.2116 ENERGY: 367 397.1827 1113.8180 888.3648 66.3390 -77231.2333 6049.4944 0.0000 0.0000 16236.2021 -52479.8322 337.7536 -132.0445 -120.5741 240990.2116 ENERGY: 368 401.5265 1121.5087 892.4431 67.2118 -77236.0537 6067.0637 0.0000 0.0000 16207.3774 -52478.9225 337.1540 -131.3537 -121.0603 240990.2116 ENERGY: 369 398.1459 1135.0108 895.2286 67.8079 -77255.3607 6082.9371 0.0000 0.0000 16197.4015 -52478.8290 336.9465 -124.5509 -116.4287 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 370 394.1436 1146.4974 895.7008 68.1570 -77290.4448 6098.6503 0.0000 0.0000 16207.7923 -52479.5033 337.1626 -110.1902 -104.6305 240990.2116 ENERGY: 371 396.6821 1151.6543 893.7010 68.2481 -77337.0986 6116.4060 0.0000 0.0000 16230.2819 -52480.1252 337.6304 -86.7024 -82.5088 240990.2116 ENERGY: 372 402.7806 1151.6379 890.2532 68.1915 -77386.7920 6136.9818 0.0000 0.0000 16256.4707 -52480.4763 338.1752 -50.5104 -45.6634 240990.2116 ENERGY: 373 402.7000 1150.8167 887.1592 68.3408 -77429.7479 6159.4225 0.0000 0.0000 16280.0774 -52481.2314 338.6663 0.8638 8.4709 240990.2116 ENERGY: 374 392.4148 1154.0076 886.0557 68.9671 -77457.4298 6182.7839 0.0000 0.0000 16291.0216 -52482.1791 338.8940 67.4912 79.1246 240990.2116 ENERGY: 375 379.2234 1162.4444 887.5581 69.8611 -77464.8281 6206.3803 0.0000 0.0000 16276.8685 -52482.4923 338.5996 144.7021 159.9811 240990.2116 ENERGY: 376 373.4404 1172.0862 890.7795 70.3886 -77451.4126 6228.9354 0.0000 0.0000 16234.1726 -52481.6099 337.7114 224.9765 242.0036 240990.2116 ENERGY: 377 376.5961 1177.3052 893.7738 69.9396 -77422.2391 6248.9597 0.0000 0.0000 16175.6650 -52479.9997 336.4943 301.7423 318.1939 240990.2116 ENERGY: 378 380.4803 1176.6967 894.8342 68.3634 -77387.9858 6265.4466 0.0000 0.0000 16123.2943 -52478.8704 335.4048 370.1304 384.1992 240990.2116 ENERGY: 379 377.6540 1174.8380 893.5398 66.0720 -77361.4293 6277.8060 0.0000 0.0000 16092.6711 -52478.8484 334.7678 424.3381 434.9453 240990.2116 TIMING: 380 CPU: 282.94, 0.695211/step Wall: 282.94, 0.695211/step, 0.0231737 hours remaining, 22752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 380 370.3621 1178.2761 890.7696 63.8057 -77352.2719 6285.9271 0.0000 0.0000 16083.4604 -52479.6709 334.5762 455.1039 462.6836 240990.2116 ENERGY: 381 367.3594 1189.7070 888.0117 62.2650 -77362.9825 6290.7167 0.0000 0.0000 16084.7234 -52480.1993 334.6025 456.3816 462.4506 240990.2116 ENERGY: 382 373.0846 1204.5295 886.5337 61.7897 -77389.4151 6293.9279 0.0000 0.0000 16089.7185 -52479.8312 334.7064 431.6136 437.6710 240990.2116 ENERGY: 383 382.4710 1212.6100 886.6387 62.1924 -77424.0727 6297.0380 0.0000 0.0000 16103.8628 -52479.2598 335.0006 392.9401 400.0799 240990.2116 ENERGY: 384 387.4387 1206.0425 887.4613 62.8619 -77459.2853 6300.6395 0.0000 0.0000 16135.1009 -52479.7406 335.6504 354.4611 363.0664 240990.2116 ENERGY: 385 386.8756 1187.6215 887.6907 63.1472 -77488.5842 6305.3073 0.0000 0.0000 16176.4936 -52481.4483 336.5115 324.6165 335.0683 240990.2116 ENERGY: 386 387.5852 1170.1615 886.4912 62.7922 -77506.5070 6312.0524 0.0000 0.0000 16204.5501 -52482.8745 337.0952 305.5171 318.2453 240990.2116 ENERGY: 387 394.9853 1164.1152 883.7804 62.0914 -77508.5519 6320.9842 0.0000 0.0000 16200.0004 -52482.5950 337.0005 296.9582 311.3265 240990.2116 ENERGY: 388 405.5156 1166.6530 880.1225 61.6213 -77492.6177 6331.0554 0.0000 0.0000 16166.6073 -52481.0425 336.3059 298.5320 313.1209 240990.2116 ENERGY: 389 410.4027 1165.6937 876.5897 61.7287 -77460.4966 6340.2926 0.0000 0.0000 16125.9683 -52479.8209 335.4605 308.8495 322.1774 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 390 405.6420 1155.0539 874.4855 62.1967 -77419.0139 6346.6087 0.0000 0.0000 16095.1038 -52479.9234 334.8184 322.1952 333.6728 240990.2116 ENERGY: 391 395.7732 1143.0095 874.8024 62.4387 -77379.4071 6349.8112 0.0000 0.0000 16073.0644 -52480.5077 334.3599 330.5230 340.7807 240990.2116 ENERGY: 392 388.1436 1143.7451 877.5509 62.0265 -77354.5089 6351.3750 0.0000 0.0000 16051.3865 -52480.2813 333.9090 327.9297 337.4353 240990.2116 ENERGY: 393 385.8676 1160.9048 881.3811 60.9937 -77354.0090 6352.7090 0.0000 0.0000 16033.2337 -52478.9192 333.5314 313.4962 322.0434 240990.2116 ENERGY: 394 386.9486 1181.1401 884.1875 59.7634 -77380.1781 6353.3284 0.0000 0.0000 16036.9093 -52477.9007 333.6078 290.6493 296.9537 240990.2116 ENERGY: 395 388.1437 1187.8260 884.6948 58.9222 -77426.0895 6352.1556 0.0000 0.0000 16075.4221 -52478.9251 334.4090 264.0619 268.3928 240990.2116 ENERGY: 396 387.8498 1179.8882 883.5358 58.9937 -77477.6188 6350.4469 0.0000 0.0000 16135.5747 -52481.3295 335.6603 242.8817 247.8109 240990.2116 ENERGY: 397 386.1062 1172.0477 882.6443 60.2407 -77519.2263 6349.5148 0.0000 0.0000 16185.5650 -52483.1077 336.7002 236.3857 244.7986 240990.2116 ENERGY: 398 384.1700 1177.3067 883.6826 62.4659 -77539.9247 6347.6275 0.0000 0.0000 16201.4506 -52483.2214 337.0307 247.7746 259.9350 240990.2116 ENERGY: 399 384.9381 1193.7610 886.9123 64.9667 -77536.6720 6342.0928 0.0000 0.0000 16181.7970 -52482.2040 336.6218 272.7166 286.5353 240990.2116 TIMING: 400 CPU: 296.884, 0.697244/step Wall: 296.884, 0.697244/step, 0.0193679 hours remaining, 22752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 400 392.0748 1209.2506 891.2907 66.8700 -77514.2963 6332.3961 0.0000 0.0000 16141.3729 -52481.0413 335.7809 302.9610 316.1149 240990.2116 ENERGY: 401 406.4383 1215.2850 895.3182 67.6097 -77482.5795 6319.7815 0.0000 0.0000 16097.9511 -52480.1958 334.8776 329.8414 340.9324 240990.2116 ENERGY: 402 423.0044 1213.5009 897.7632 67.1450 -77452.3215 6306.7129 0.0000 0.0000 16064.5582 -52479.6369 334.1830 346.1948 355.9044 240990.2116 ENERGY: 403 433.3248 1209.8947 897.9050 65.9123 -77431.2997 6296.1742 0.0000 0.0000 16048.6456 -52479.4432 333.8520 349.5457 358.6604 240990.2116 ENERGY: 404 432.9848 1207.8583 895.6434 64.5759 -77421.6577 6289.3497 0.0000 0.0000 16051.3674 -52479.8782 333.9086 337.1650 346.2411 240990.2116 ENERGY: 405 425.8003 1206.9641 891.8512 63.6311 -77419.7779 6285.0314 0.0000 0.0000 16065.8936 -52480.6061 334.2108 305.6029 315.1109 240990.2116 ENERGY: 406 418.9301 1204.2666 888.3100 63.1860 -77418.7557 6281.2527 0.0000 0.0000 16081.6878 -52481.1225 334.5393 255.1548 265.7332 240990.2116 ENERGY: 407 414.9004 1198.0607 886.6445 63.1265 -77412.4043 6277.3096 0.0000 0.0000 16091.1169 -52481.2457 334.7355 193.6657 205.7972 240990.2116 ENERGY: 408 410.5489 1190.3058 887.1666 63.4013 -77398.3994 6273.7879 0.0000 0.0000 16092.1691 -52481.0199 334.7574 133.1711 146.6646 240990.2116 ENERGY: 409 403.3962 1183.3270 888.9065 64.0790 -77378.9450 6270.7158 0.0000 0.0000 16087.8399 -52480.6808 334.6673 82.4939 96.1984 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 410 396.7101 1176.7848 890.5829 65.1486 -77359.5103 6266.8914 0.0000 0.0000 16082.8471 -52480.5453 334.5634 43.4326 55.6035 240990.2116 ENERGY: 411 396.7032 1170.5223 891.4066 66.3087 -77346.4299 6261.1976 0.0000 0.0000 16079.6521 -52480.6394 334.4970 13.4518 23.1296 240990.2116 ENERGY: 412 405.2012 1167.6870 891.3854 67.0319 -77344.1016 6253.9775 0.0000 0.0000 16078.2500 -52480.5685 334.4678 -7.8807 -0.1036 240990.2116 ENERGY: 413 416.8283 1171.6925 891.2928 66.9586 -77353.4767 6246.4028 0.0000 0.0000 16080.0497 -52480.2521 334.5052 -17.1900 -10.0853 240990.2116 ENERGY: 414 424.4343 1180.7555 892.1660 66.2801 -77371.9749 6238.9723 0.0000 0.0000 16089.2291 -52480.1376 334.6962 -11.6747 -4.3891 240990.2116 ENERGY: 415 426.5560 1188.7651 894.5111 65.6626 -77394.7243 6231.8568 0.0000 0.0000 16106.6380 -52480.7347 335.0583 6.7387 14.5384 240990.2116 ENERGY: 416 428.2690 1192.6379 897.9056 65.7217 -77416.1158 6226.1524 0.0000 0.0000 16123.8149 -52481.6141 335.4157 32.1991 41.1771 240990.2116 ENERGY: 417 434.3805 1195.2136 901.2583 66.4896 -77431.5023 6222.8885 0.0000 0.0000 16129.5864 -52481.6854 335.5357 59.4264 69.8964 240990.2116 ENERGY: 418 442.8059 1199.4994 903.4966 67.3278 -77438.8505 6221.7962 0.0000 0.0000 16122.9635 -52480.9611 335.3980 84.9810 96.9618 240990.2116 ENERGY: 419 446.1702 1205.5132 904.2809 67.3705 -77439.3347 6222.2778 0.0000 0.0000 16113.3031 -52480.4189 335.1970 108.5621 121.6064 240990.2116 TIMING: 420 CPU: 310.842, 0.697901/step Wall: 310.842, 0.697901/step, 0.0155089 hours remaining, 22752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 420 439.9390 1213.6188 904.2216 66.0977 -77437.0476 6224.3848 0.0000 0.0000 16108.2931 -52480.4925 335.0928 130.0504 143.8173 240990.2116 ENERGY: 421 427.3385 1225.4107 904.5408 63.6571 -77437.6205 6228.3243 0.0000 0.0000 16107.6303 -52480.7187 335.0790 146.6678 160.3828 240990.2116 ENERGY: 422 415.8477 1238.6832 906.3967 60.8903 -77445.5753 6233.8051 0.0000 0.0000 16109.5615 -52480.3907 335.1192 153.4895 165.5122 240990.2116 ENERGY: 423 410.4404 1245.2923 909.9445 59.0001 -77462.6668 6238.8056 0.0000 0.0000 16119.4843 -52479.6995 335.3256 143.9537 152.3587 240990.2116 ENERGY: 424 410.9172 1239.5520 913.9350 58.8585 -77487.4110 6239.0659 0.0000 0.0000 16144.9365 -52480.1459 335.8551 110.3042 114.9042 240990.2116 ENERGY: 425 414.0712 1227.1775 916.4930 60.4990 -77514.8391 6235.1143 0.0000 0.0000 16180.3386 -52481.1454 336.5915 57.5029 60.5689 240990.2116 ENERGY: 426 416.3657 1218.0893 916.2884 63.2965 -77537.5026 6230.3802 0.0000 0.0000 16211.4686 -52481.6139 337.2391 -0.6856 3.7937 240990.2116 ENERGY: 427 414.8761 1214.4356 913.2031 66.5162 -77548.0955 6226.9196 0.0000 0.0000 16230.8138 -52481.3309 337.6415 -50.9557 -43.3692 240990.2116 ENERGY: 428 408.5687 1209.6921 908.3152 69.6099 -77543.2690 6224.7988 0.0000 0.0000 16241.5404 -52480.7439 337.8647 -84.4290 -73.9176 240990.2116 ENERGY: 429 400.6410 1196.6134 903.4701 72.1322 -77525.7823 6221.2674 0.0000 0.0000 16251.0744 -52480.5839 338.0630 -101.1018 -88.5658 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 430 398.1648 1175.6669 900.6106 73.5979 -77503.5752 6212.9832 0.0000 0.0000 16261.5563 -52480.9954 338.2810 -105.7277 -92.3452 240990.2116 ENERGY: 431 406.4157 1156.9333 900.8756 73.5961 -77486.3006 6199.6312 0.0000 0.0000 16267.5186 -52481.3301 338.4051 -102.1430 -87.9930 240990.2116 ENERGY: 432 422.6445 1152.0138 903.7946 72.0733 -77480.2470 6183.8136 0.0000 0.0000 16265.0636 -52480.8436 338.3540 -88.3526 -74.1441 240990.2116 ENERGY: 433 437.4593 1162.5297 907.3068 69.3885 -77485.3914 6167.7264 0.0000 0.0000 16261.0201 -52479.9607 338.2699 -63.6954 -50.9429 240990.2116 ENERGY: 434 443.7114 1178.1154 908.9795 66.2254 -77496.2427 6151.9674 0.0000 0.0000 16267.3987 -52479.8450 338.4026 -33.5585 -24.1416 240990.2116 ENERGY: 435 442.4943 1187.2461 907.4725 63.6288 -77505.1445 6137.3278 0.0000 0.0000 16286.1354 -52480.8396 338.7923 -8.3369 -2.1233 240990.2116 ENERGY: 436 438.9232 1188.9970 903.1074 62.7013 -77505.4633 6126.1703 0.0000 0.0000 16303.4448 -52482.1192 339.1524 5.0370 10.0731 240990.2116 ENERGY: 437 434.0605 1192.4173 897.4631 63.8197 -77492.6168 6121.1071 0.0000 0.0000 16301.1921 -52482.5570 339.1056 6.8425 13.7600 240990.2116 ENERGY: 438 424.5377 1204.1573 892.4834 66.2695 -77464.4503 6122.6140 0.0000 0.0000 16272.4620 -52481.9263 338.5079 2.6572 13.3200 240990.2116 ENERGY: 439 410.1725 1218.0793 889.4678 68.8102 -77421.9196 6128.6375 0.0000 0.0000 16225.8646 -52480.8878 337.5386 -2.0078 12.2440 240990.2116 TIMING: 440 CPU: 324.808, 0.698275/step Wall: 324.808, 0.698275/step, 0.0116379 hours remaining, 22752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 440 398.2151 1220.9296 888.4463 70.5302 -77370.5014 6135.8939 0.0000 0.0000 16176.1630 -52480.3234 336.5046 -4.6985 11.1450 240990.2116 ENERGY: 441 396.8062 1208.9001 888.6614 71.2015 -77319.9868 6142.1251 0.0000 0.0000 16132.0225 -52480.2701 335.5864 -5.1159 10.9656 240990.2116 ENERGY: 442 404.8949 1193.1664 889.4263 71.0848 -77281.3239 6147.7248 0.0000 0.0000 16095.0736 -52479.9531 334.8178 1.7593 17.6623 240990.2116 ENERGY: 443 411.9374 1187.8638 890.2817 70.5775 -77262.7577 6153.9027 0.0000 0.0000 16068.9446 -52479.2498 334.2742 23.3050 38.7983 240990.2116 ENERGY: 444 408.8091 1196.8222 890.7992 69.9634 -77267.7515 6160.5139 0.0000 0.0000 16062.0873 -52478.7565 334.1316 61.8513 75.3814 240990.2116 ENERGY: 445 397.1745 1211.3019 890.5680 69.3254 -77295.1925 6167.4652 0.0000 0.0000 16080.4568 -52478.9007 334.5137 110.1995 119.9327 240990.2116 ENERGY: 446 386.9661 1217.3372 889.3780 68.6111 -77339.7076 6176.2297 0.0000 0.0000 16121.5345 -52479.6510 335.3682 157.3035 161.9159 240990.2116 ENERGY: 447 385.8897 1207.4710 887.3978 67.8177 -77392.2536 6188.6256 0.0000 0.0000 16174.2189 -52480.8330 336.4642 193.5000 194.2615 240990.2116 ENERGY: 448 392.4531 1188.3555 885.1279 67.1233 -77442.2941 6205.8969 0.0000 0.0000 16221.2994 -52482.0381 337.4436 216.9267 217.1006 240990.2116 ENERGY: 449 398.5666 1175.5648 883.1714 66.7140 -77480.9666 6228.4607 0.0000 0.0000 16246.0384 -52482.4506 337.9582 232.7194 236.4969 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 450 397.8849 1178.2692 881.9804 66.5223 -77503.9292 6254.3690 0.0000 0.0000 16243.2283 -52481.6750 337.8998 248.3500 257.2205 240990.2116 ENERGY: 451 391.3158 1188.5162 881.6665 66.4551 -77511.6235 6279.1863 0.0000 0.0000 16224.0094 -52480.4742 337.5000 266.0898 278.8737 240990.2116 ENERGY: 452 385.3198 1189.7206 882.0731 66.8376 -77507.0337 6298.6233 0.0000 0.0000 16204.1123 -52480.3470 337.0861 283.5171 297.8375 240990.2116 ENERGY: 453 386.0698 1177.2901 883.0789 68.1725 -77492.6831 6311.0652 0.0000 0.0000 16185.6383 -52481.3683 336.7018 297.1644 312.1261 240990.2116 ENERGY: 454 394.7582 1163.2503 884.8490 70.3849 -77470.0403 6318.0210 0.0000 0.0000 16156.9435 -52481.8333 336.1048 308.1083 323.5864 240990.2116 ENERGY: 455 406.5696 1158.8977 887.7804 72.6320 -77441.4057 6321.9841 0.0000 0.0000 16112.6180 -52480.9240 335.1827 319.5004 334.8018 240990.2116 ENERGY: 456 413.5327 1162.9671 892.0648 73.9347 -77411.5045 6324.5723 0.0000 0.0000 16064.8185 -52479.6143 334.1884 332.6560 345.9617 240990.2116 ENERGY: 457 410.3096 1168.4990 897.1533 73.8621 -77387.3211 6326.9137 0.0000 0.0000 16031.4510 -52479.1325 333.4943 344.4938 354.4717 240990.2116 ENERGY: 458 398.8950 1173.6328 901.7909 72.6480 -77375.5660 6329.5962 0.0000 0.0000 16019.3522 -52479.6510 333.2426 349.4481 356.0815 240990.2116 ENERGY: 459 387.0094 1181.9850 904.7291 70.8772 -77379.3042 6332.1511 0.0000 0.0000 16022.3364 -52480.2159 333.3047 343.6728 348.5059 240990.2116 TIMING: 460 CPU: 338.776, 0.698417/step Wall: 338.776, 0.698417/step, 0.00776019 hours remaining, 22752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 460 381.2338 1193.9511 905.2937 69.2265 -77396.3261 6333.0539 0.0000 0.0000 16033.3982 -52480.1689 333.5348 329.8798 334.4422 240990.2116 ENERGY: 461 382.4167 1201.9061 903.5223 68.3478 -77419.6925 6330.0457 0.0000 0.0000 16053.4626 -52479.9913 333.9522 315.8642 321.2831 240990.2116 ENERGY: 462 387.8391 1197.0399 900.2422 68.5792 -77440.5443 6321.5990 0.0000 0.0000 16084.6552 -52480.5896 334.6010 310.4912 317.8062 240990.2116 ENERGY: 463 395.7696 1179.6855 896.7011 69.5991 -77450.5508 6307.8591 0.0000 0.0000 16119.1266 -52481.8098 335.3181 319.9904 330.1562 240990.2116 ENERGY: 464 405.7365 1160.5581 893.7526 70.5804 -77443.6820 6289.6804 0.0000 0.0000 16140.8198 -52482.5541 335.7694 344.0663 357.6914 240990.2116 ENERGY: 465 415.3851 1150.3461 891.6773 70.8527 -77417.7582 6267.5562 0.0000 0.0000 16139.8070 -52482.1337 335.7483 376.6142 392.3947 240990.2116 ENERGY: 466 420.6108 1148.9303 890.7156 70.3191 -77375.3767 6242.3619 0.0000 0.0000 16121.2231 -52481.2158 335.3618 407.4662 422.9299 240990.2116 ENERGY: 467 420.1703 1148.5131 891.1757 69.2710 -77324.0368 6217.5140 0.0000 0.0000 16096.5387 -52480.8542 334.8483 427.0980 440.1644 240990.2116 ENERGY: 468 417.4665 1146.2132 892.9047 68.0483 -77274.3940 6198.0704 0.0000 0.0000 16070.9032 -52480.7876 334.3150 429.3119 439.7754 240990.2116 ENERGY: 469 415.4676 1147.2514 895.0835 66.8847 -77237.2549 6187.4738 0.0000 0.0000 16044.7119 -52480.3820 333.7701 412.1837 421.0772 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 470 411.9426 1155.7462 896.7233 65.8335 -77219.1780 6185.9365 0.0000 0.0000 16023.4309 -52479.5651 333.3274 380.1007 388.1041 240990.2116 ENERGY: 471 403.1295 1167.5520 897.3918 64.7284 -77220.8298 6190.9759 0.0000 0.0000 16017.8597 -52479.1926 333.2115 339.8063 347.3025 240990.2116 ENERGY: 472 391.6571 1173.7014 897.4619 63.3072 -77237.8191 6199.0769 0.0000 0.0000 16032.7997 -52479.8150 333.5223 296.5334 303.4924 240990.2116 ENERGY: 473 386.9622 1169.1401 897.7066 61.5278 -77263.0667 6207.5305 0.0000 0.0000 16059.2317 -52480.9679 334.0722 252.2495 259.2216 240990.2116 ENERGY: 474 395.3317 1157.0463 898.8123 59.8033 -77289.5648 6215.9219 0.0000 0.0000 16081.1313 -52481.5178 334.5277 211.3480 219.0512 240990.2116 ENERGY: 475 411.0533 1143.9337 901.1708 58.8008 -77312.4527 6225.2822 0.0000 0.0000 16091.2019 -52481.0098 334.7372 182.1811 191.4093 240990.2116 ENERGY: 476 420.8857 1132.9051 904.6958 59.0073 -77329.4555 6235.6088 0.0000 0.0000 16095.7324 -52480.6204 334.8315 172.5096 182.9902 240990.2116 ENERGY: 477 418.0641 1125.4918 908.8027 60.5655 -77339.6741 6245.5486 0.0000 0.0000 16099.9809 -52481.2206 334.9199 182.3515 193.6348 240990.2116 ENERGY: 478 408.7294 1125.2081 912.8133 63.3773 -77342.9665 6254.1223 0.0000 0.0000 16096.8095 -52481.9066 334.8539 204.9337 216.7852 240990.2116 ENERGY: 479 402.5205 1133.5835 916.2101 67.1628 -77340.2090 6261.0018 0.0000 0.0000 16078.4531 -52481.2771 334.4720 233.2486 244.6677 240990.2116 TIMING: 480 CPU: 352.79, 0.700704/step Wall: 352.79, 0.700704/step, 0.0038928 hours remaining, 22752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 480 400.1365 1144.8864 918.3722 71.4026 -77333.4427 6264.8576 0.0000 0.0000 16054.0425 -52479.7449 333.9642 262.3197 272.0803 240990.2116 ENERGY: 481 394.6942 1149.5638 918.5360 75.3678 -77324.7544 6263.5696 0.0000 0.0000 16043.7935 -52479.2295 333.7510 289.3752 296.9425 240990.2116 ENERGY: 482 383.9674 1145.2595 916.3978 78.3174 -77314.9182 6256.4252 0.0000 0.0000 16053.9011 -52480.6497 333.9613 311.7329 318.1544 240990.2116 ENERGY: 483 375.0263 1142.3122 912.6605 79.6896 -77303.0647 6245.8069 0.0000 0.0000 16065.1490 -52482.4202 334.1953 328.0151 335.9562 240990.2116 ENERGY: 484 374.5136 1153.5210 908.7786 79.2083 -77288.2241 6235.9069 0.0000 0.0000 16054.1005 -52482.1952 333.9654 341.2382 353.0500 240990.2116 ENERGY: 485 379.3589 1176.6457 906.0001 76.9771 -77271.0644 6228.2238 0.0000 0.0000 16023.8155 -52480.0434 333.3354 356.1806 371.1711 240990.2116 ENERGY: 486 381.9776 1193.1848 904.6608 73.5704 -77254.4044 6220.9286 0.0000 0.0000 16001.2490 -52478.8331 332.8660 372.2706 387.6774 240990.2116 ENERGY: 487 381.9497 1189.8985 904.4915 69.9824 -77240.8298 6213.0008 0.0000 0.0000 16001.5966 -52479.9103 332.8732 384.1806 398.1249 240990.2116 ENERGY: 488 385.8708 1173.8539 905.2872 67.1684 -77230.6531 6205.9912 0.0000 0.0000 16011.2268 -52481.2548 333.0736 386.4706 398.9952 240990.2116 ENERGY: 489 395.2466 1160.5107 906.9428 65.3941 -77222.8316 6201.3552 0.0000 0.0000 16012.4778 -52480.9044 333.0996 377.9797 389.2834 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 490 401.6009 1156.0698 909.2005 64.2366 -77217.8620 6198.8223 0.0000 0.0000 16008.0499 -52479.8819 333.0075 360.9118 370.6363 240990.2116 ENERGY: 491 397.5175 1158.3326 911.8389 63.3402 -77218.1706 6197.1585 0.0000 0.0000 16010.0305 -52479.9524 333.0487 336.6467 344.6138 240990.2116 ENERGY: 492 387.6528 1167.0602 914.9257 62.9047 -77225.9981 6194.4740 0.0000 0.0000 16018.1979 -52480.7828 333.2186 301.4400 308.2918 240990.2116 ENERGY: 493 383.1002 1183.3301 918.5525 63.3055 -77241.0869 6188.1824 0.0000 0.0000 16023.8682 -52480.7480 333.3365 250.5713 256.6402 240990.2116 ENERGY: 494 386.9492 1202.3051 922.2766 64.4713 -77260.7617 6176.5278 0.0000 0.0000 16028.2834 -52479.9482 333.4284 184.7786 190.3691 240990.2116 ENERGY: 495 391.5124 1215.8062 925.0406 65.8863 -77280.4611 6160.5281 0.0000 0.0000 16041.8549 -52479.8325 333.7107 114.1545 119.9930 240990.2116 ENERGY: 496 390.3849 1221.7449 925.7599 67.0568 -77294.8117 6143.3068 0.0000 0.0000 16065.6679 -52480.8906 334.2061 50.9170 59.0058 240990.2116 ENERGY: 497 387.6326 1224.7517 923.8910 67.7608 -77299.1494 6127.6671 0.0000 0.0000 16085.6191 -52481.8270 334.6211 3.8137 15.4353 240990.2116 ENERGY: 498 391.6689 1227.7567 919.5162 68.0088 -77291.7684 6114.4173 0.0000 0.0000 16088.8992 -52481.5013 334.6893 -23.9845 -9.5312 240990.2116 ENERGY: 499 403.4837 1228.1808 913.2008 68.0067 -77275.0925 6102.5832 0.0000 0.0000 16079.2764 -52480.3609 334.4892 -32.5649 -17.5683 240990.2116 TIMING: 500 CPU: 366.75, 0.697973/step Wall: 366.75, 0.697973/step, 0 hours remaining, 22752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 500 415.5846 1221.4441 905.8882 68.0873 -77254.1831 6091.8123 0.0000 0.0000 16071.6890 -52479.6776 334.3313 -23.6542 -10.4938 240990.2116 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 500 WRITING COORDINATES TO OUTPUT FILE AT STEP 500 WRITING VELOCITIES TO OUTPUT FILE AT STEP 500 ========================================== WallClock: 367.989349 CPUTime: 367.989349 Memory: 24160 kB End of program