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 16 forseti1 jphillip Info: Running on 16 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 14784 kB of memory in use. Info: Entering startup phase 3 with 14784 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 17792 kB of memory in use. Info: PME using 16 (max of 16 and 16) processors for FFT and reciprocal sum. Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 17792 kB of memory in use. Info: Entering startup phase 6 with 17792 kB of memory in use. Info: Entering startup phase 7 with 17792 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 17792 kB of memory in use. Info: Finished startup with 17792 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 -3020.0909 -3049.0826 240990.2116 ENERGY: 6 279.0317 894.6845 891.0448 69.5021 -73519.9658 3674.4474 0.0000 0.0000 15210.4564 -52500.7988 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: 28.9206, 0.344274/step Wall: 28.9206, 0.344274/step, 0.0459032 hours remaining, 18624 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 -52475.2369 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 -52474.0199 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 15792.4196 -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 -77128.5059 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 -77422.0565 6436.8122 0.0000 0.0000 16069.6360 -52483.0702 334.2886 -562.7331 -558.1929 240990.2116 TIMING: 40 CPU: 35.783, 0.343122/step Wall: 35.783, 0.343122/step, 0.0438433 hours remaining, 18752 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 -77473.2337 6491.1757 0.0000 0.0000 16126.1241 -52486.9236 335.4637 -501.7294 -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 -77524.8832 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 -113.9178 -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 38.861711 in 0 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 18=1.2 dCurOverload=1.2 max=18.6928 avg=15.5773 Info: Refinement at overLoad=1.02 Info: min = 15.523 processor 2 Info: max = 15.8123 processor 15 Info: total = 249.238 average = 15.5773 Alg7 finish time: 0.062487. Info: Initial time: 16 CPUs 0.344649 s/step 1.9945 days/ns 20064 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 -52482.1735 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 -52476.4936 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: 43.0573, 0.363712/step Wall: 43.0573, 0.363712/step, 0.0444537 hours remaining, 20064 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 -52477.3314 338.3949 -69.0801 -63.5545 240990.2116 ENERGY: 61 362.9266 1104.1005 914.7818 63.3313 -77736.3885 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 16300.6173 -52478.4453 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 -52481.2885 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 -77598.6804 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 16088.3220 -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 16114.6421 -52477.4851 335.2249 151.2445 155.4819 240990.2116 ENERGY: 73 373.9709 1144.6233 918.4848 62.7975 -77665.9367 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 -77755.9527 6516.0865 0.0000 0.0000 16288.5204 -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 110.3230 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 -77769.3956 6502.8016 0.0000 0.0000 16267.5886 -52480.0181 338.4065 24.1870 36.4396 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: 50.1827, 0.356274/step Wall: 50.1827, 0.356274/step, 0.0415653 hours remaining, 20064 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 -77639.1062 6459.4713 0.0000 0.0000 16240.5308 -52482.1521 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 16152.2858 -52478.6952 336.0079 -35.7208 -23.5011 240990.2116 ENERGY: 84 384.3488 1177.1163 908.6416 63.4113 -77550.9614 6422.3095 0.0000 0.0000 16119.6119 -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 -77560.5544 6395.3271 0.0000 0.0000 16233.1964 -52481.3791 337.6911 8.3569 16.4132 240990.2116 ENERGY: 87 358.4862 1097.9401 901.1518 60.0866 -77580.6908 6382.0644 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 15.3305 29.8226 240990.2116 ENERGY: 89 384.1403 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 -77609.9841 6367.2689 0.0000 0.0000 16225.7011 -52479.1283 337.5352 22.6965 27.5769 240990.2116 ENERGY: 92 367.4011 1165.3616 888.8625 60.0937 -77592.4688 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 -77575.7852 6380.5875 0.0000 0.0000 16251.8710 -52482.6477 338.0796 40.2315 50.2633 240990.2116 ENERGY: 94 384.3570 1148.0777 892.7759 58.0451 -77567.6241 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 -77571.6954 6408.6745 0.0000 0.0000 16178.8808 -52476.8844 336.5612 29.7355 41.1923 240990.2116 ENERGY: 96 391.9414 1143.9521 900.0635 61.5663 -77586.7190 6422.5286 0.0000 0.0000 16188.4770 -52478.1901 336.7608 14.2797 22.5108 240990.2116 ENERGY: 97 392.0559 1108.3808 902.4610 65.0753 -77607.1881 6434.1154 0.0000 0.0000 16223.5909 -52481.5089 337.4913 -15.3698 -8.0637 240990.2116 ENERGY: 98 400.6824 1086.3940 904.3276 68.3806 -77626.2541 6443.3701 0.0000 0.0000 16240.1558 -52482.9436 337.8359 -57.4697 -47.2069 240990.2116 ENERGY: 99 408.0284 1103.1540 906.1156 70.5378 -77638.3333 6451.2853 0.0000 0.0000 16217.8073 -52481.4049 337.3709 -97.1733 -82.6806 240990.2116 Load balancing step 1 starting at 56.759878 in 0 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 2104 Info: Balancing from 0 = 1.02 to 0=1.02 dCurOverload=1.01662 max=16.0569 avg=15.7945 Info: Refinement at overLoad=1.02 Info: min = 15.6178 processor 11 Info: max = 16.0569 processor 15 Info: total = 252.711 average = 15.7945 TIMING: 100 CPU: 57.1787, 0.349797/step Wall: 57.1787, 0.349797/step, 0.0388663 hours remaining, 20064 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 6463.3494 0.0000 0.0000 16146.8106 -52478.9314 335.8940 -120.7441 -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 -110.4663 240990.2116 ENERGY: 103 406.1703 1135.1633 906.7384 64.0336 -77575.0016 6460.5856 0.0000 0.0000 16121.4899 -52480.8206 335.3673 -121.0432 -113.6106 240990.2116 ENERGY: 104 421.0318 1117.8193 906.4043 60.0598 -77539.5199 6452.8823 0.0000 0.0000 16100.7749 -52480.5476 334.9364 -123.4266 -112.8310 240990.2116 ENERGY: 105 418.1715 1124.8818 906.4506 56.9238 -77501.9863 6441.9509 0.0000 0.0000 16073.4522 -52480.1555 334.3680 -116.8234 -102.4681 240990.2116 ENERGY: 106 403.6050 1146.8430 906.3585 55.4419 -77463.7274 6427.1483 0.0000 0.0000 16044.3944 -52479.9363 333.7635 -103.4937 -88.0084 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 -93.0228 -79.8239 240990.2116 ENERGY: 108 400.1473 1163.9694 904.6623 57.0503 -77392.2873 6384.9924 0.0000 0.0000 16003.2965 -52478.1691 332.9086 -90.5147 -80.1987 240990.2116 ENERGY: 109 400.7821 1152.9023 903.9049 58.8021 -77366.4677 6359.3773 0.0000 0.0000 16012.4253 -52478.2738 333.0985 -90.1339 -80.9985 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 -77352.7914 6333.3760 0.0000 0.0000 16042.0032 -52479.6580 333.7138 -83.6153 -73.5985 240990.2116 ENERGY: 111 369.7257 1152.5013 905.6580 61.3239 -77353.0387 6309.9845 0.0000 0.0000 16073.2135 -52480.6319 334.3630 -69.8288 -59.0422 240990.2116 ENERGY: 112 366.9599 1164.5220 907.1502 61.8940 -77365.8190 6291.3227 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 6277.9620 0.0000 0.0000 16117.5979 -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 -31.1138 240990.2116 ENERGY: 115 378.0287 1124.5348 901.1812 63.9297 -77433.1209 6261.6426 0.0000 0.0000 16222.3866 -52481.4173 337.4662 -33.4292 -29.7783 240990.2116 ENERGY: 116 364.5766 1121.0459 896.0624 65.3433 -77446.0960 6254.6193 0.0000 0.0000 16260.9118 -52483.5367 338.2676 -47.0008 -39.5588 240990.2116 ENERGY: 117 365.7420 1143.7609 891.1431 66.6794 -77447.6929 6247.9541 0.0000 0.0000 16249.7779 -52482.6355 338.0360 -77.0481 -65.4044 240990.2116 ENERGY: 118 383.0216 1176.1204 887.7301 67.4874 -77437.5360 6242.2407 0.0000 0.0000 16201.3832 -52479.5526 337.0293 -115.6404 -102.3017 240990.2116 ENERGY: 119 397.8241 1192.1032 886.7907 67.6124 -77416.8843 6237.2764 0.0000 0.0000 16157.5723 -52477.7054 336.1179 -150.1809 -137.4704 240990.2116 TIMING: 120 CPU: 64.153, 0.348719/step Wall: 64.153, 0.348719/step, 0.0368092 hours remaining, 20064 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 -77387.9651 6233.1636 0.0000 0.0000 16143.4565 -52478.9773 335.8243 -172.2818 -160.5636 240990.2116 ENERGY: 121 383.5133 1156.5061 892.7405 66.7459 -77353.9897 6230.7961 0.0000 0.0000 16142.2844 -52481.4033 335.7999 -182.8332 -170.3516 240990.2116 ENERGY: 122 378.0209 1142.1668 897.6717 66.5848 -77319.3216 6231.0716 0.0000 0.0000 16122.2245 -52481.5812 335.3826 -183.9320 -169.7055 240990.2116 ENERGY: 123 382.2993 1144.2158 901.8284 67.0067 -77289.3613 6234.5612 0.0000 0.0000 16080.1769 -52479.2730 334.5079 -171.6146 -156.8209 240990.2116 ENERGY: 124 384.3770 1147.3990 904.2976 68.0359 -77268.8003 6240.9908 0.0000 0.0000 16046.3198 -52477.3801 333.8036 -138.3047 -126.1117 240990.2116 ENERGY: 125 377.2536 1136.2657 905.1206 69.6033 -77260.0835 6248.4003 0.0000 0.0000 16045.1300 -52478.3099 333.7788 -87.6861 -79.4321 240990.2116 ENERGY: 126 370.1747 1116.4586 905.0240 71.5605 -77262.3797 6254.3156 0.0000 0.0000 16064.0605 -52480.7859 334.1726 -34.6472 -28.9589 240990.2116 ENERGY: 127 374.9232 1108.5996 905.0172 73.4825 -77271.8353 6257.7625 0.0000 0.0000 16070.4103 -52481.6400 334.3047 6.8043 13.2257 240990.2116 ENERGY: 128 387.7811 1122.4290 905.8694 74.6649 -77282.6266 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 74.5162 -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 -77288.2704 6252.0167 0.0000 0.0000 16032.7906 -52478.6823 333.5221 70.4173 79.6182 240990.2116 ENERGY: 131 373.8563 1149.9006 911.3047 70.6237 -77279.9623 6244.6806 0.0000 0.0000 16049.3128 -52480.2836 333.8658 67.3623 76.3263 240990.2116 ENERGY: 132 372.1116 1137.5782 911.4625 67.9504 -77267.3058 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 -77254.6059 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 -77245.0466 6223.0388 0.0000 0.0000 16035.9464 -52479.2112 333.5878 -60.6319 -46.1281 240990.2116 ENERGY: 135 378.2728 1172.6783 905.6860 61.4504 -77239.2801 6217.3871 0.0000 0.0000 16025.1766 -52478.6288 333.3637 -112.9663 -100.1676 240990.2116 ENERGY: 136 372.4811 1175.0996 904.6113 61.0074 -77235.4608 6213.6076 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 -77231.0387 6211.6386 0.0000 0.0000 16045.9889 -52479.8331 333.7967 -187.4504 -182.3990 240990.2116 ENERGY: 138 379.8109 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 -77215.5196 6207.5952 0.0000 0.0000 16058.3230 -52480.9931 334.0533 -209.5477 -202.1996 240990.2116 TIMING: 140 CPU: 71.2277, 0.353734/step Wall: 71.2277, 0.353733/step, 0.0353733 hours remaining, 20064 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 1125.4396 912.0817 70.6689 -77206.3577 6204.3607 0.0000 0.0000 16038.9674 -52479.9327 333.6506 -195.0888 -185.2423 240990.2116 ENERGY: 141 368.8372 1148.9801 911.1694 72.5098 -77198.9071 6201.0668 0.0000 0.0000 16017.8986 -52478.4450 333.2123 -166.8226 -156.9572 240990.2116 ENERGY: 142 370.3914 1151.1328 907.9696 71.9309 -77193.5510 6197.7064 0.0000 0.0000 16016.3431 -52478.0768 333.1800 -132.2591 -124.1570 240990.2116 ENERGY: 143 377.2257 1125.5157 903.7119 69.2987 -77188.3514 6194.2697 0.0000 0.0000 16038.6221 -52479.7075 333.6434 -96.9319 -88.7549 240990.2116 ENERGY: 144 380.8141 1097.1222 900.1394 65.9257 -77179.5083 6191.6728 0.0000 0.0000 16061.7559 -52482.0782 334.1247 -59.7180 -47.8792 240990.2116 ENERGY: 145 378.4061 1095.6875 898.4335 63.1950 -77162.6904 6190.8491 0.0000 0.0000 16053.3039 -52482.8152 333.9489 -17.3706 -0.9148 240990.2116 ENERGY: 146 376.8638 1121.6076 898.7195 61.9498 -77134.7560 6191.3619 0.0000 0.0000 16003.1742 -52481.0791 332.9060 29.2381 47.0326 240990.2116 ENERGY: 147 382.8582 1145.7271 900.3333 62.3051 -77095.8270 6191.1483 0.0000 0.0000 15934.7873 -52478.6678 331.4834 73.3094 88.3067 240990.2116 ENERGY: 148 393.1000 1143.6979 902.3949 63.6911 -77050.4297 6187.8896 0.0000 0.0000 15881.8579 -52477.7984 330.3824 107.7102 117.8052 240990.2116 ENERGY: 149 398.3394 1122.8259 904.1516 65.2071 -77006.9837 6180.9466 0.0000 0.0000 15856.5011 -52479.0121 329.8549 125.7310 132.9571 240990.2116 Info: Benchmark time: 16 CPUs 0.350887 s/step 2.0306 days/ns 20064 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 150 395.2448 1112.3126 905.0230 66.2387 -76974.5724 6172.4098 0.0000 0.0000 15842.9957 -52480.3478 329.5739 124.2924 131.7518 240990.2116 ENERGY: 151 389.6070 1130.0802 904.6694 66.7009 -76959.8462 6165.4049 0.0000 0.0000 15823.5876 -52479.7962 329.1702 102.1326 111.0891 240990.2116 ENERGY: 152 387.3081 1162.1924 903.2429 66.6913 -76964.1810 6161.0460 0.0000 0.0000 15805.8663 -52477.8339 328.8015 60.9463 69.7879 240990.2116 ENERGY: 153 386.5978 1176.6568 901.6016 66.1807 -76982.4489 6158.3046 0.0000 0.0000 15816.0219 -52477.0856 329.0128 5.9504 13.0194 240990.2116 ENERGY: 154 382.3050 1156.7565 900.9305 65.1308 -77004.0321 6155.8978 0.0000 0.0000 15863.9719 -52479.0395 330.0103 -53.7148 -47.2847 240990.2116 ENERGY: 155 375.1716 1118.3408 901.9644 63.7772 -77017.4327 6153.2676 0.0000 0.0000 15922.6397 -52482.2713 331.2307 -107.0196 -98.1020 240990.2116 ENERGY: 156 372.4201 1094.0922 904.6232 62.6321 -77015.5637 6150.0218 0.0000 0.0000 15948.0783 -52483.6960 331.7599 -143.4885 -130.3486 240990.2116 ENERGY: 157 378.1529 1102.4214 908.1666 62.1256 -76998.6216 6145.2080 0.0000 0.0000 15920.4911 -52482.0561 331.1860 -156.6310 -140.7762 240990.2116 ENERGY: 158 386.7474 1131.8989 911.6474 62.3172 -76972.2558 6138.4958 0.0000 0.0000 15862.0535 -52479.0956 329.9704 -143.1652 -128.7017 240990.2116 ENERGY: 159 388.8474 1156.0480 914.4445 63.0021 -76943.9918 6130.7672 0.0000 0.0000 15813.3601 -52477.5224 328.9574 -106.0439 -95.8101 240990.2116 TIMING: 160 CPU: 78.2635, 0.351789/step Wall: 78.2635, 0.351789/step, 0.0332245 hours remaining, 20064 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 916.5410 63.9694 -76920.6108 6122.9054 0.0000 0.0000 15796.7973 -52478.0750 328.6129 -55.5197 -49.4849 240990.2116 ENERGY: 161 374.0470 1149.5150 918.3706 65.1002 -76906.5964 6114.9962 0.0000 0.0000 15804.9653 -52479.6021 328.7828 -6.2350 -1.6081 240990.2116 ENERGY: 162 370.0997 1141.3068 920.4360 66.3066 -76903.0096 6108.2242 0.0000 0.0000 15816.0704 -52480.5658 329.0138 32.6515 39.1173 240990.2116 ENERGY: 163 368.8307 1147.4112 922.8557 67.4091 -76906.6776 6104.1866 0.0000 0.0000 15815.6537 -52480.3306 329.0051 60.2274 70.1805 240990.2116 ENERGY: 164 364.7324 1165.6750 925.1249 68.0713 -76910.7874 6101.9409 0.0000 0.0000 15805.5878 -52479.6552 328.7957 77.9539 90.5634 240990.2116 ENERGY: 165 358.0178 1182.6301 926.5005 67.9665 -76907.9023 6098.9171 0.0000 0.0000 15794.3781 -52479.4922 328.5626 84.5137 98.3774 240990.2116 ENERGY: 166 355.9637 1186.8155 926.5642 67.0366 -76894.1173 6093.6775 0.0000 0.0000 15784.2584 -52479.8014 328.3520 78.4763 92.7399 240990.2116 ENERGY: 167 363.4021 1179.2821 925.2654 65.4622 -76871.5860 6086.8842 0.0000 0.0000 15771.5786 -52479.7114 328.0883 62.0180 76.3362 240990.2116 ENERGY: 168 375.2132 1171.1375 922.6969 63.4667 -76847.5583 6079.1643 0.0000 0.0000 15756.8060 -52479.0737 327.7810 39.0814 52.7312 240990.2116 ENERGY: 169 381.5813 1171.8293 919.2174 61.4260 -76830.6330 6071.1124 0.0000 0.0000 15746.9725 -52478.4942 327.5764 12.0724 23.4955 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 170 379.1517 1179.4046 915.6925 60.1188 -76826.4482 6063.9850 0.0000 0.0000 15749.9375 -52478.1581 327.6381 -20.2828 -12.7303 240990.2116 ENERGY: 171 373.3627 1182.1858 913.1689 60.4385 -76835.8767 6057.9943 0.0000 0.0000 15770.5192 -52478.2074 328.0662 -63.5960 -59.8892 240990.2116 ENERGY: 172 370.1282 1170.9933 912.2314 62.6458 -76855.2989 6051.8818 0.0000 0.0000 15808.7020 -52478.7164 328.8605 -119.7832 -118.0628 240990.2116 ENERGY: 173 369.2007 1149.3890 912.7475 66.0092 -76879.1582 6045.2331 0.0000 0.0000 15856.6916 -52479.8870 329.8588 -181.9962 -178.5778 240990.2116 ENERGY: 174 367.4403 1132.3117 914.0315 69.1654 -76902.0981 6039.6907 0.0000 0.0000 15898.5043 -52480.9542 330.7286 -234.6593 -226.6354 240990.2116 ENERGY: 175 365.3736 1132.3475 915.2556 70.7596 -76920.9181 6036.1208 0.0000 0.0000 15920.2364 -52480.8247 331.1807 -265.2208 -252.7507 240990.2116 ENERGY: 176 366.4961 1144.5553 915.8553 70.0120 -76935.1777 6033.8487 0.0000 0.0000 15925.0338 -52479.3764 331.2805 -269.0437 -255.2610 240990.2116 ENERGY: 177 370.7601 1149.1157 915.7607 67.1824 -76946.5300 6032.2445 0.0000 0.0000 15933.3371 -52478.1295 331.4533 -246.5515 -235.0893 240990.2116 ENERGY: 178 373.0416 1134.8171 915.4392 63.6698 -76957.4056 6030.5551 0.0000 0.0000 15961.0663 -52478.8164 332.0301 -204.0374 -195.3057 240990.2116 ENERGY: 179 369.7473 1116.3362 915.4241 61.3445 -76970.0454 6027.7925 0.0000 0.0000 15998.6277 -52480.7731 332.8115 -151.3076 -143.4838 240990.2116 TIMING: 180 CPU: 85.223, 0.347977/step Wall: 85.223, 0.347977/step, 0.0309313 hours remaining, 20064 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 180 363.9164 1119.8273 915.6641 61.4047 -76986.1848 6023.5495 0.0000 0.0000 16020.2050 -52481.6178 333.2603 -99.4889 -90.8891 240990.2116 ENERGY: 181 361.0528 1152.1584 915.5985 63.6883 -77006.3446 6018.8908 0.0000 0.0000 16014.5969 -52480.3589 333.1437 -55.4486 -46.5804 240990.2116 ENERGY: 182 361.6685 1192.4466 914.6906 66.9465 -77028.9988 6016.0847 0.0000 0.0000 15998.5978 -52478.5642 332.8108 -19.4171 -11.6594 240990.2116 ENERGY: 183 361.3455 1215.0500 912.9857 69.7031 -77050.5538 6016.8672 0.0000 0.0000 15996.1672 -52478.4351 332.7603 11.6759 18.4458 240990.2116 ENERGY: 184 357.9243 1213.8903 911.5371 71.0392 -77066.3213 6021.9816 0.0000 0.0000 16009.9734 -52479.9754 333.0475 41.0437 48.7450 240990.2116 ENERGY: 185 354.9524 1202.1092 911.9249 70.8395 -77073.0970 6031.7303 0.0000 0.0000 16020.3387 -52481.2020 333.2631 70.4310 81.2778 240990.2116 ENERGY: 186 356.0980 1193.5235 914.9729 69.5391 -77071.4909 6045.6824 0.0000 0.0000 16010.9800 -52480.6949 333.0684 101.0235 114.9912 240990.2116 ENERGY: 187 358.9044 1188.7022 920.1218 67.8151 -77065.9977 6062.4351 0.0000 0.0000 15988.8638 -52479.1554 332.6083 133.2228 147.9336 240990.2116 ENERGY: 188 358.0005 1179.9500 925.8150 66.3852 -77062.5978 6079.1593 0.0000 0.0000 15974.7024 -52478.5855 332.3138 162.5813 175.6051 240990.2116 ENERGY: 189 353.8469 1167.2167 930.0916 65.7368 -77065.0157 6092.1851 0.0000 0.0000 15976.1902 -52479.7484 332.3447 178.6879 189.2249 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 190 353.6212 1161.7450 931.1088 65.8598 -77072.2780 6099.8278 0.0000 0.0000 15979.3072 -52480.8083 332.4095 172.4735 181.7908 240990.2116 ENERGY: 191 361.4166 1169.2997 927.7944 66.3021 -77079.1735 6102.7415 0.0000 0.0000 15971.5756 -52480.0436 332.2487 144.6573 153.5474 240990.2116 ENERGY: 192 371.1870 1177.4995 920.6040 66.5639 -77079.7361 6102.2718 0.0000 0.0000 15962.9722 -52478.6377 332.0697 103.5154 111.6059 240990.2116 ENERGY: 193 373.5378 1169.7112 911.7113 66.5019 -77071.6795 6100.2184 0.0000 0.0000 15971.0911 -52478.9078 332.2386 58.1510 65.5242 240990.2116 ENERGY: 194 368.2438 1148.3412 904.1575 66.3839 -77058.2635 6098.5930 0.0000 0.0000 15991.7016 -52480.8425 332.6674 13.2969 21.6064 240990.2116 ENERGY: 195 365.0146 1134.9834 900.3671 66.5102 -77046.9916 6099.2565 0.0000 0.0000 15998.9629 -52481.8969 332.8184 -28.5134 -17.7609 240990.2116 ENERGY: 196 370.4654 1144.2018 901.0107 66.8100 -77046.0312 6103.8086 0.0000 0.0000 15979.4952 -52480.2395 332.4135 -60.6833 -48.0813 240990.2116 ENERGY: 197 379.4612 1163.4586 904.9236 66.8512 -77060.5359 6112.8087 0.0000 0.0000 15955.4100 -52477.6225 331.9124 -73.5725 -61.5478 240990.2116 ENERGY: 198 383.6359 1166.1434 909.8703 66.1995 -77090.0043 6124.9937 0.0000 0.0000 15961.9948 -52477.1666 332.0494 -63.1235 -53.8783 240990.2116 ENERGY: 199 384.4049 1142.3634 913.5877 64.8132 -77128.7439 6137.6864 0.0000 0.0000 16006.4641 -52479.4241 332.9745 -38.1381 -31.6750 240990.2116 TIMING: 200 CPU: 92.1905, 0.348372/step Wall: 92.1905, 0.348372/step, 0.029031 hours remaining, 20064 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 200 390.1991 1111.1030 914.6504 63.2268 -77168.7228 6148.2428 0.0000 0.0000 16059.4190 -52481.8816 334.0761 -14.6396 -8.9231 240990.2116 ENERGY: 201 400.9375 1101.3186 912.9905 62.3042 -77202.4327 6155.2669 0.0000 0.0000 16087.4085 -52482.2064 334.6583 -2.2985 5.0313 240990.2116 ENERGY: 202 403.2699 1123.9634 909.8627 62.6890 -77224.3589 6158.4191 0.0000 0.0000 16085.3727 -52480.7821 334.6160 1.7882 11.7698 240990.2116 ENERGY: 203 386.6001 1163.6892 907.1377 64.4397 -77231.8340 6157.5468 0.0000 0.0000 16072.7279 -52479.6925 334.3529 5.7340 16.9709 240990.2116 ENERGY: 204 359.5316 1195.7301 906.3943 67.0151 -77225.6665 6152.3579 0.0000 0.0000 16064.5852 -52480.0524 334.1835 9.8402 20.7793 240990.2116 ENERGY: 205 343.0066 1207.9902 908.2050 69.4963 -77209.6156 6143.1495 0.0000 0.0000 16057.0110 -52480.7570 334.0260 9.6266 19.9186 240990.2116 ENERGY: 206 347.1009 1206.0257 911.7562 71.0241 -77189.2410 6132.0038 0.0000 0.0000 16040.9630 -52480.3674 333.6921 7.1363 17.5770 240990.2116 ENERGY: 207 360.6412 1200.5082 915.2513 71.2840 -77169.6393 6121.6560 0.0000 0.0000 16021.0572 -52479.2413 333.2781 14.4920 25.3903 240990.2116 ENERGY: 208 366.0271 1196.7464 916.9443 70.6637 -77153.6370 6113.2404 0.0000 0.0000 16011.0197 -52478.9954 333.0692 41.3509 52.5955 240990.2116 ENERGY: 209 359.3565 1195.8682 916.0508 69.9174 -77141.2425 6106.2641 0.0000 0.0000 16013.9429 -52479.8426 333.1301 84.8216 96.2591 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 210 351.2643 1197.7752 913.1172 69.6662 -77130.6181 6099.5491 0.0000 0.0000 16018.7985 -52480.4476 333.2311 130.6791 142.6658 240990.2116 ENERGY: 211 350.9436 1199.8581 909.5627 70.1595 -77119.6598 6091.7179 0.0000 0.0000 16017.4206 -52479.9974 333.2024 164.8398 177.3984 240990.2116 ENERGY: 212 356.3210 1197.6581 906.6459 71.2356 -77107.7731 6081.5471 0.0000 0.0000 16015.0206 -52479.3448 333.1525 179.4982 191.8090 240990.2116 ENERGY: 213 361.0864 1190.6813 904.7119 72.2673 -77096.8746 6069.0128 0.0000 0.0000 16019.6513 -52479.4636 333.2488 170.4820 181.6138 240990.2116 ENERGY: 214 364.5243 1185.5823 903.2891 72.3377 -77090.9888 6055.6151 0.0000 0.0000 16029.7970 -52479.8433 333.4599 133.9426 143.7437 240990.2116 ENERGY: 215 368.9872 1189.6588 901.7431 70.8697 -77094.7102 6043.4562 0.0000 0.0000 16040.6257 -52479.3695 333.6851 69.9347 78.1996 240990.2116 ENERGY: 216 371.7161 1200.0151 899.8321 68.1840 -77110.9023 6034.2576 0.0000 0.0000 16058.6361 -52478.2614 334.0598 -13.7586 -7.0067 240990.2116 ENERGY: 217 367.0681 1203.2220 897.7718 65.3892 -77138.3225 6028.5301 0.0000 0.0000 16098.0420 -52478.2994 334.8795 -102.7691 -97.3301 240990.2116 ENERGY: 218 357.3539 1189.9242 896.0405 63.7739 -77170.5309 6025.9351 0.0000 0.0000 16157.1900 -52480.3134 336.1100 -184.4117 -179.2372 240990.2116 ENERGY: 219 354.1557 1166.8911 895.1789 64.1850 -77197.4092 6026.1577 0.0000 0.0000 16208.1992 -52482.6417 337.1711 -251.1373 -244.0625 240990.2116 TIMING: 220 CPU: 99.1814, 0.349546/step Wall: 99.1814, 0.349546/step, 0.0271869 hours remaining, 20064 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 220 364.3943 1151.4294 895.5511 66.6402 -77209.6804 6029.5978 0.0000 0.0000 16219.0725 -52482.9950 337.3973 -295.6625 -284.8408 240990.2116 ENERGY: 221 379.5937 1153.9494 897.0380 70.2286 -77203.4415 6036.6468 0.0000 0.0000 16184.9714 -52481.0135 336.6879 -308.7834 -294.0676 240990.2116 ENERGY: 222 385.5470 1166.9618 899.0074 73.4809 -77182.4302 6046.0907 0.0000 0.0000 16132.5577 -52478.7847 335.5975 -286.4349 -270.0568 240990.2116 ENERGY: 223 380.9792 1173.7615 900.7120 75.2186 -77157.0134 6055.5815 0.0000 0.0000 16092.6213 -52478.1393 334.7668 -238.4585 -223.4782 240990.2116 ENERGY: 224 378.9528 1167.4393 901.6559 75.2265 -77140.5431 6063.0265 0.0000 0.0000 16075.7117 -52478.5304 334.4150 -186.1842 -174.6769 240990.2116 ENERGY: 225 388.2174 1155.8910 901.7240 74.1268 -77143.8869 6067.3867 0.0000 0.0000 16078.0742 -52478.4667 334.4641 -149.6403 -141.2024 240990.2116 ENERGY: 226 400.8995 1148.0967 901.2488 72.7015 -77170.4190 6069.5256 0.0000 0.0000 16099.7832 -52478.1636 334.9157 -133.8859 -127.8420 240990.2116 ENERGY: 227 404.3094 1143.6554 900.9610 71.4477 -77214.0725 6071.3866 0.0000 0.0000 16143.3820 -52478.9304 335.8227 -134.5745 -129.7529 240990.2116 ENERGY: 228 399.7157 1138.2503 901.5635 70.6166 -77262.6473 6073.8134 0.0000 0.0000 16197.9266 -52480.7612 336.9574 -148.8818 -143.9677 240990.2116 ENERGY: 229 400.4976 1132.2505 903.1871 70.3378 -77303.9346 6076.4826 0.0000 0.0000 16239.2853 -52481.8938 337.8177 -177.4597 -170.6285 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 230 411.6450 1128.8478 905.3607 70.6019 -77330.7829 6080.0684 0.0000 0.0000 16253.2132 -52481.0459 338.1075 -212.9438 -203.2881 240990.2116 ENERGY: 231 420.1813 1127.0992 907.4946 71.2403 -77343.0241 6086.3715 0.0000 0.0000 16251.1811 -52479.4562 338.0652 -238.8993 -226.9284 240990.2116 ENERGY: 232 411.8100 1123.6943 909.3840 72.0681 -77346.3603 6096.4423 0.0000 0.0000 16253.4964 -52479.4652 338.1134 -242.9285 -229.8583 240990.2116 ENERGY: 233 391.6488 1121.0623 911.3523 73.0050 -77349.0868 6110.4755 0.0000 0.0000 16260.6958 -52480.8471 338.2631 -226.1017 -213.1914 240990.2116 ENERGY: 234 379.5493 1125.7059 913.8381 73.8369 -77358.3099 6128.2668 0.0000 0.0000 16255.8144 -52481.2986 338.1616 -199.0707 -187.1363 240990.2116 ENERGY: 235 385.2691 1138.2117 916.7679 73.9752 -77377.2357 6149.5529 0.0000 0.0000 16233.5132 -52479.9457 337.6977 -168.3494 -158.1954 240990.2116 ENERGY: 236 396.9212 1151.0219 919.4496 72.8377 -77404.4011 6173.7822 0.0000 0.0000 16211.8943 -52478.4940 337.2479 -131.2697 -123.0256 240990.2116 ENERGY: 237 397.7056 1156.5462 921.0556 70.4800 -77435.0092 6199.9872 0.0000 0.0000 16210.4514 -52478.7832 337.2179 -83.1571 -75.7704 240990.2116 ENERGY: 238 387.5018 1152.7566 921.1051 67.6409 -77462.8917 6227.3262 0.0000 0.0000 16226.2677 -52480.2934 337.5469 -24.3587 -16.6345 240990.2116 ENERGY: 239 380.8443 1141.6740 919.6327 65.2370 -77482.3917 6254.7798 0.0000 0.0000 16238.7979 -52481.4260 337.8076 39.0266 48.0974 240990.2116 TIMING: 240 CPU: 106.151, 0.348462/step Wall: 106.151, 0.348462/step, 0.0251667 hours remaining, 20064 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 240 386.1119 1129.3774 917.1618 63.9331 -77489.6939 6280.5989 0.0000 0.0000 16230.9683 -52481.5424 337.6447 101.2951 112.9079 240990.2116 ENERGY: 241 395.5106 1125.3780 914.6467 63.9932 -77484.1477 6303.1474 0.0000 0.0000 16200.6040 -52480.8678 337.0131 162.6609 177.1310 240990.2116 ENERGY: 242 398.1034 1133.6837 913.1346 65.2551 -77469.4670 6321.3110 0.0000 0.0000 16158.1613 -52479.8178 336.1302 224.1485 239.8329 240990.2116 ENERGY: 243 394.8719 1147.3556 913.0197 67.1785 -77454.1494 6334.2870 0.0000 0.0000 16118.4142 -52479.0225 335.3033 279.2057 293.6132 240990.2116 ENERGY: 244 394.1425 1158.4249 913.7204 69.0107 -77449.2166 6342.8020 0.0000 0.0000 16092.4093 -52478.7070 334.7624 318.5378 330.3966 240990.2116 ENERGY: 245 396.6693 1168.3927 914.2730 70.1199 -77463.9261 6350.2727 0.0000 0.0000 16085.7592 -52478.4394 334.6240 341.8444 351.1830 240990.2116 ENERGY: 246 394.5052 1181.4211 914.0519 70.3411 -77501.6080 6360.2671 0.0000 0.0000 16102.7109 -52478.3107 334.9767 355.8772 362.9042 240990.2116 ENERGY: 247 385.1846 1192.3246 912.8963 70.0074 -77557.6174 6373.5065 0.0000 0.0000 16144.7319 -52478.9659 335.8508 364.4257 368.7938 240990.2116 ENERGY: 248 378.3200 1190.9298 910.8861 69.5837 -77620.7748 6387.9236 0.0000 0.0000 16202.7540 -52480.3775 337.0578 363.7550 365.8080 240990.2116 ENERGY: 249 382.7636 1175.0704 908.4573 69.2485 -77676.3340 6401.0513 0.0000 0.0000 16258.1347 -52481.6080 338.2099 351.0511 353.6439 240990.2116 Info: Benchmark time: 16 CPUs 0.349196 s/step 2.02081 days/ns 20064 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 250 392.4048 1153.2673 906.6116 68.8110 -77709.9140 6412.6023 0.0000 0.0000 16293.9245 -52482.2924 338.9544 335.8701 342.4101 240990.2116 ENERGY: 251 392.8416 1137.8401 906.4094 67.9804 -77712.0368 6423.9550 0.0000 0.0000 16300.2291 -52482.7812 339.0855 332.9188 345.8584 240990.2116 ENERGY: 252 381.7562 1137.2129 908.1328 66.7356 -77682.5309 6435.2503 0.0000 0.0000 16270.6311 -52482.8120 338.4698 346.5199 365.0913 240990.2116 ENERGY: 253 373.9088 1149.0631 910.9821 65.4568 -77631.5793 6444.0680 0.0000 0.0000 16206.8356 -52481.2649 337.1427 364.0565 384.2474 240990.2116 ENERGY: 254 381.3224 1159.0229 913.4930 64.6373 -77576.1925 6447.3655 0.0000 0.0000 16132.0239 -52478.3274 335.5864 367.5797 384.6312 240990.2116 ENERGY: 255 395.2158 1152.9654 914.3761 64.4818 -77533.6566 6444.1621 0.0000 0.0000 16085.9827 -52476.4726 334.6287 348.5727 360.4734 240990.2116 ENERGY: 256 396.1370 1134.0237 913.2385 64.8195 -77514.8482 6435.9213 0.0000 0.0000 16093.0810 -52477.6274 334.7763 311.8763 319.8163 240990.2116 ENERGY: 257 380.2894 1122.0219 910.6399 65.2914 -77521.2665 6425.3841 0.0000 0.0000 16137.0639 -52480.5758 335.6913 265.7088 272.6035 240990.2116 ENERGY: 258 366.4606 1131.4820 907.6869 65.5284 -77545.8471 6414.6896 0.0000 0.0000 16177.9463 -52482.0532 336.5417 216.6598 223.8201 240990.2116 ENERGY: 259 373.3054 1153.9778 905.5620 65.2808 -77576.9836 6403.5135 0.0000 0.0000 16194.5266 -52480.8174 336.8866 169.9903 177.0864 240990.2116 TIMING: 260 CPU: 113.143, 0.349632/step Wall: 113.143, 0.349632/step, 0.0233088 hours remaining, 20064 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 260 396.4436 1166.8653 905.0068 64.5087 -77602.9631 6389.2434 0.0000 0.0000 16202.0033 -52478.8921 337.0422 134.5915 141.2573 240990.2116 ENERGY: 261 414.5893 1157.2819 905.9180 63.4177 -77615.5607 6369.7821 0.0000 0.0000 16225.6496 -52478.9222 337.5341 121.2342 128.5874 240990.2116 ENERGY: 262 415.2912 1134.4781 907.4472 62.5198 -77612.2657 6346.4980 0.0000 0.0000 16265.0071 -52481.0244 338.3528 135.4196 145.1425 240990.2116 ENERGY: 263 406.5872 1120.2292 908.6749 62.4639 -77596.0103 6323.0184 0.0000 0.0000 16292.3209 -52482.7158 338.9210 170.8408 183.5807 240990.2116 ENERGY: 264 402.1891 1129.0223 909.1072 63.5089 -77573.1662 6302.1789 0.0000 0.0000 16285.2318 -52481.9280 338.7735 212.8604 227.2880 240990.2116 ENERGY: 265 402.9996 1155.3109 908.6431 65.2831 -77550.8446 6284.9379 0.0000 0.0000 16254.1509 -52479.5191 338.1270 248.4284 261.7640 240990.2116 ENERGY: 266 399.3707 1179.5959 907.5298 67.1733 -77534.5197 6271.1059 0.0000 0.0000 16231.5947 -52478.1494 337.6578 270.0047 280.5650 240990.2116 ENERGY: 267 387.6872 1188.0727 906.2415 68.7388 -77526.8482 6260.6220 0.0000 0.0000 16236.4969 -52478.9891 337.7597 274.3530 282.5799 240990.2116 ENERGY: 268 375.8768 1183.2682 905.0432 69.7298 -77526.9056 6254.0436 0.0000 0.0000 16258.4361 -52480.5078 338.2161 262.3650 270.1478 240990.2116 ENERGY: 269 370.9460 1175.4355 903.6946 69.9792 -77530.3928 6252.1797 0.0000 0.0000 16277.2147 -52480.9430 338.6068 242.3241 250.8757 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 270 369.0676 1170.0493 901.7066 69.3813 -77531.1223 6254.9928 0.0000 0.0000 16285.1729 -52480.7517 338.7723 226.4078 235.9018 240990.2116 ENERGY: 271 363.9538 1166.8661 898.8959 67.9989 -77523.1876 6260.6426 0.0000 0.0000 16283.8457 -52480.9846 338.7447 221.7276 232.6221 240990.2116 ENERGY: 272 359.6777 1164.1943 895.6751 66.2524 -77504.1484 6265.8383 0.0000 0.0000 16271.2639 -52481.2467 338.4830 225.9433 237.7002 240990.2116 ENERGY: 273 366.2865 1159.0245 892.8994 64.9452 -77476.8408 6267.6499 0.0000 0.0000 16245.4042 -52480.6310 337.9450 229.1480 240.7540 240990.2116 ENERGY: 274 383.4341 1148.8477 891.5671 64.9577 -77448.3439 6265.5443 0.0000 0.0000 16214.4491 -52479.5440 337.3011 223.7733 234.5132 240990.2116 ENERGY: 275 396.7338 1137.2117 892.3791 66.7213 -77426.3883 6261.3132 0.0000 0.0000 16192.9939 -52479.0354 336.8548 210.3136 220.4107 240990.2116 ENERGY: 276 394.2018 1131.8477 895.2611 69.8566 -77416.0324 6257.4957 0.0000 0.0000 16187.8252 -52479.5443 336.7472 193.3934 203.3364 240990.2116 ENERGY: 277 381.4606 1135.2371 899.4094 73.3738 -77417.5053 6256.2996 0.0000 0.0000 16191.1867 -52480.5381 336.8172 176.1181 185.5933 240990.2116 ENERGY: 278 374.6641 1142.6340 903.8390 76.2340 -77426.0971 6259.1500 0.0000 0.0000 16188.5711 -52481.0049 336.7628 159.6303 168.8155 240990.2116 ENERGY: 279 380.0438 1147.8195 907.9230 77.7117 -77433.8595 6266.0657 0.0000 0.0000 16173.8873 -52480.4084 336.4573 150.4029 159.9173 240990.2116 TIMING: 280 CPU: 120.124, 0.349042/step Wall: 120.124, 0.349042/step, 0.0213303 hours remaining, 20064 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 280 387.9086 1145.7915 911.5204 77.4861 -77433.3810 6275.7607 0.0000 0.0000 16155.2702 -52479.6434 336.0700 160.0145 170.3742 240990.2116 ENERGY: 281 388.4053 1135.0351 914.6053 75.6536 -77422.0420 6286.2239 0.0000 0.0000 16142.2988 -52479.8199 335.8002 194.8278 206.0041 240990.2116 ENERGY: 282 385.0229 1121.7714 916.8988 72.6203 -77403.9466 6295.1319 0.0000 0.0000 16132.0061 -52480.4952 335.5861 247.4471 258.5911 240990.2116 ENERGY: 283 386.8781 1116.8116 918.0226 68.9305 -77387.3659 6300.6850 0.0000 0.0000 16115.8286 -52480.2096 335.2495 300.9443 311.1852 240990.2116 ENERGY: 284 393.0121 1124.0923 917.9467 65.1881 -77380.0426 6302.7973 0.0000 0.0000 16098.1945 -52478.8116 334.8827 342.0374 350.6925 240990.2116 ENERGY: 285 392.5244 1136.4460 917.1179 62.0355 -77385.6786 6302.6003 0.0000 0.0000 16096.7893 -52478.1652 334.8535 365.3049 372.3557 240990.2116 ENERGY: 286 380.6818 1146.6581 916.0120 60.0656 -77402.8612 6301.1938 0.0000 0.0000 16118.7353 -52479.5147 335.3100 367.7440 374.4569 240990.2116 ENERGY: 287 368.0517 1156.6978 914.7925 59.6022 -77425.5045 6298.8201 0.0000 0.0000 16146.2680 -52481.2721 335.8827 347.0082 354.5607 240990.2116 ENERGY: 288 368.6680 1170.4955 913.4501 60.4938 -77445.0323 6294.6725 0.0000 0.0000 16155.8792 -52481.3733 336.0827 303.7354 312.7810 240990.2116 ENERGY: 289 382.3272 1183.7333 911.9972 62.1657 -77453.1489 6287.5203 0.0000 0.0000 16145.2862 -52480.1189 335.8623 247.9923 258.0845 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 290 395.0569 1188.8222 910.4958 63.8944 -77445.5614 6277.3243 0.0000 0.0000 16130.5193 -52479.4485 335.5551 195.9914 206.9710 240990.2116 ENERGY: 291 396.9481 1186.0582 909.0446 65.1477 -77424.5990 6265.8686 0.0000 0.0000 16121.6172 -52479.9147 335.3700 161.0894 173.3378 240990.2116 ENERGY: 292 393.1475 1182.1473 907.7843 65.8528 -77398.5700 6254.8144 0.0000 0.0000 16114.6478 -52480.1758 335.2250 145.2940 158.3000 240990.2116 ENERGY: 293 394.7397 1179.9668 906.7885 66.3580 -77378.6044 6244.1583 0.0000 0.0000 16107.1015 -52479.4918 335.0680 138.6280 150.6354 240990.2116 ENERGY: 294 404.1726 1177.0304 905.8729 67.0865 -77374.1323 6233.1932 0.0000 0.0000 16108.0222 -52478.7545 335.0871 127.7769 137.4347 240990.2116 ENERGY: 295 414.6643 1173.0366 904.6144 68.2510 -77388.8290 6221.8940 0.0000 0.0000 16127.3731 -52478.9956 335.4897 103.4280 110.8956 240990.2116 ENERGY: 296 420.6480 1171.2018 902.8468 69.8227 -77418.2772 6210.8077 0.0000 0.0000 16162.9714 -52479.9789 336.2302 62.5873 68.9705 240990.2116 ENERGY: 297 422.3529 1173.5479 901.1031 71.6157 -77451.8306 6200.6619 0.0000 0.0000 16201.5049 -52481.0443 337.0318 8.0177 14.8488 240990.2116 ENERGY: 298 420.3090 1181.0341 900.2862 73.3625 -77477.1163 6192.8174 0.0000 0.0000 16227.5626 -52481.7445 337.5739 -49.8206 -41.0775 240990.2116 ENERGY: 299 412.0293 1194.7624 900.8504 74.7591 -77484.6681 6189.0819 0.0000 0.0000 16231.3638 -52481.8212 337.6530 -94.6166 -83.2446 240990.2116 TIMING: 300 CPU: 127.094, 0.348509/step Wall: 127.094, 0.348509/step, 0.0193616 hours remaining, 20064 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 300 397.9024 1211.5599 902.3165 75.4577 -77471.3594 6190.7232 0.0000 0.0000 16212.0197 -52481.3799 337.2505 -112.5721 -98.7836 240990.2116 ENERGY: 301 385.9551 1222.5981 903.6333 75.1286 -77441.2468 6198.0516 0.0000 0.0000 16175.0803 -52480.7999 336.4821 -98.6970 -84.0080 240990.2116 ENERGY: 302 384.8888 1221.0943 904.0893 73.7020 -77403.0802 6210.3264 0.0000 0.0000 16129.0107 -52479.9688 335.5238 -57.7555 -43.6876 240990.2116 ENERGY: 303 392.8249 1207.9561 903.8508 71.5696 -77366.8710 6225.2045 0.0000 0.0000 16086.6119 -52478.8532 334.6418 0.3744 12.6685 240990.2116 ENERGY: 304 397.9166 1189.7423 903.6923 69.4457 -77341.7199 6239.4122 0.0000 0.0000 16063.0960 -52478.4149 334.1526 63.1593 73.3581 240990.2116 ENERGY: 305 392.4094 1175.5025 904.2353 67.9714 -77334.1721 6250.7953 0.0000 0.0000 16064.1184 -52479.1398 334.1738 117.1716 125.7948 240990.2116 ENERGY: 306 382.4633 1172.5498 905.3758 67.4071 -77346.7407 6258.5445 0.0000 0.0000 16080.4406 -52479.9596 334.5134 149.1548 157.0209 240990.2116 ENERGY: 307 379.8091 1179.2669 906.4973 67.5673 -77376.6108 6261.9279 0.0000 0.0000 16101.7858 -52479.7565 334.9574 151.1231 158.5023 240990.2116 ENERGY: 308 385.8526 1183.9007 907.0499 67.9073 -77415.4416 6260.9627 0.0000 0.0000 16130.5369 -52479.2315 335.5555 127.1525 134.0567 240990.2116 ENERGY: 309 390.2569 1176.0469 906.8379 67.7555 -77451.4653 6257.4323 0.0000 0.0000 16173.4156 -52479.7201 336.4475 92.8896 100.1530 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 310 385.9974 1158.5455 905.9946 66.7591 -77474.7922 6253.0482 0.0000 0.0000 16223.0365 -52481.4109 337.4797 63.5856 72.3979 240990.2116 ENERGY: 311 379.3533 1144.4648 904.8197 65.2882 -77481.3308 6248.5727 0.0000 0.0000 16256.0058 -52482.8264 338.1656 46.1177 56.6017 240990.2116 ENERGY: 312 381.0222 1143.6898 903.7957 64.2808 -77473.0951 6245.1624 0.0000 0.0000 16252.6350 -52482.5092 338.0955 40.1163 52.1661 240990.2116 ENERGY: 313 391.6917 1153.2022 903.4297 64.4956 -77455.5787 6244.4237 0.0000 0.0000 16217.7812 -52480.5546 337.3704 46.7543 59.2219 240990.2116 ENERGY: 314 402.2215 1159.2079 903.8269 65.9233 -77435.7603 6247.0122 0.0000 0.0000 16178.8462 -52478.7223 336.5605 66.2177 77.9494 240990.2116 ENERGY: 315 406.5158 1149.5392 904.5385 68.0225 -77420.6508 6252.2290 0.0000 0.0000 16161.1988 -52478.6070 336.1933 92.8321 103.2159 240990.2116 ENERGY: 316 407.7908 1127.0339 904.8236 70.4374 -77415.5259 6258.6929 0.0000 0.0000 16166.8277 -52479.9195 336.3104 114.6847 124.2196 240990.2116 ENERGY: 317 410.4698 1109.7283 904.1730 73.3223 -77422.6195 6265.6499 0.0000 0.0000 16178.3937 -52480.8826 336.5510 122.2183 132.0805 240990.2116 ENERGY: 318 411.4234 1112.7307 902.6588 77.0064 -77440.5927 6273.6505 0.0000 0.0000 16182.5885 -52480.5344 336.6383 116.6944 127.2555 240990.2116 ENERGY: 319 404.7818 1131.8196 900.6522 81.4409 -77465.0855 6283.6219 0.0000 0.0000 16182.9037 -52479.8653 336.6449 106.8290 117.0694 240990.2116 TIMING: 320 CPU: 134.088, 0.349684/step Wall: 134.088, 0.349684/step, 0.0174842 hours remaining, 20064 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 320 393.8560 1149.7404 898.5868 85.8776 -77490.4974 6295.1710 0.0000 0.0000 16187.1265 -52480.1391 336.7327 97.6866 106.3272 240990.2116 ENERGY: 321 391.2886 1155.3079 897.1627 89.0271 -77511.4799 6306.0069 0.0000 0.0000 16191.7519 -52480.9348 336.8289 87.1023 94.1558 240990.2116 ENERGY: 322 403.8126 1151.2003 897.2192 89.7132 -77524.0460 6314.1667 0.0000 0.0000 16186.9265 -52481.0075 336.7285 74.2892 80.9299 240990.2116 ENERGY: 323 421.5104 1145.8805 899.1215 87.4956 -77526.2241 6319.8870 0.0000 0.0000 16171.9775 -52480.3515 336.4176 65.7112 73.5532 240990.2116 ENERGY: 324 428.1505 1144.6928 902.2515 82.6986 -77518.4012 6324.6358 0.0000 0.0000 16155.9701 -52480.0018 336.0846 69.6442 79.3628 240990.2116 ENERGY: 325 419.9200 1148.2710 905.1554 76.1541 -77503.1678 6328.5882 0.0000 0.0000 16144.9500 -52480.1291 335.8553 84.0899 95.2087 240990.2116 ENERGY: 326 407.3000 1153.1452 906.4095 69.1591 -77484.6674 6330.0299 0.0000 0.0000 16138.5790 -52480.0449 335.7228 95.5639 107.2847 240990.2116 ENERGY: 327 399.4659 1152.8720 905.6529 63.3049 -77467.1664 6327.7746 0.0000 0.0000 16138.4153 -52479.6807 335.7194 92.3737 104.0053 240990.2116 ENERGY: 328 394.9531 1143.6330 903.7636 59.8323 -77453.5071 6322.8561 0.0000 0.0000 16148.5383 -52479.9307 335.9300 73.2124 84.6556 240990.2116 ENERGY: 329 390.1576 1130.2574 901.8613 59.0530 -77444.1310 6317.2191 0.0000 0.0000 16164.4914 -52481.0912 336.2618 42.7890 54.2853 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 330 389.6648 1123.1638 900.3647 60.3950 -77437.5490 6311.8630 0.0000 0.0000 16169.9951 -52482.1025 336.3763 4.5458 16.1210 240990.2116 ENERGY: 331 400.8211 1128.1955 899.0382 62.8417 -77431.4138 6307.1091 0.0000 0.0000 16151.7774 -52481.6309 335.9974 -37.5359 -26.6368 240990.2116 ENERGY: 332 419.7895 1141.7531 897.4029 65.2619 -77423.2655 6302.4648 0.0000 0.0000 16116.6730 -52479.9202 335.2671 -76.2403 -66.7102 240990.2116 ENERGY: 333 431.1144 1155.3137 894.9404 66.5815 -77411.1471 6296.4275 0.0000 0.0000 16088.0307 -52478.7388 334.6713 -102.2598 -93.8143 240990.2116 ENERGY: 334 425.4572 1162.2577 891.2616 66.1153 -77394.7084 6288.3292 0.0000 0.0000 16082.0265 -52479.2608 334.5464 -108.1921 -100.1838 240990.2116 ENERGY: 335 412.5881 1161.8517 886.3606 64.0842 -77376.1675 6279.3625 0.0000 0.0000 16091.2811 -52480.6394 334.7389 -94.8538 -86.3065 240990.2116 ENERGY: 336 409.9328 1158.6199 880.6716 61.7369 -77359.2007 6270.4484 0.0000 0.0000 16096.7920 -52480.9991 334.8535 -69.8070 -60.0348 240990.2116 ENERGY: 337 420.7351 1156.9483 874.9651 60.6901 -77347.0117 6260.6671 0.0000 0.0000 16093.0040 -52480.0020 334.7747 -40.2739 -29.2092 240990.2116 ENERGY: 338 431.3167 1156.8219 870.2314 61.9590 -77341.0375 6248.4716 0.0000 0.0000 16093.1308 -52479.1061 334.7774 -8.5302 2.9746 240990.2116 ENERGY: 339 430.2368 1156.5708 867.2464 65.4379 -77341.1874 6233.0811 0.0000 0.0000 16108.9147 -52479.6997 335.1057 22.0646 33.3047 240990.2116 TIMING: 340 CPU: 141.097, 0.350468/step Wall: 141.097, 0.350468/step, 0.0155764 hours remaining, 20064 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 340 422.2530 1158.8923 866.0957 70.1277 -77345.5386 6214.0213 0.0000 0.0000 16133.0854 -52481.0632 335.6085 43.3234 53.9332 240990.2116 ENERGY: 341 419.1887 1169.6340 866.0867 74.6897 -77350.1601 6190.8747 0.0000 0.0000 16148.2392 -52481.4471 335.9238 46.2106 56.5094 240990.2116 ENERGY: 342 422.5742 1188.0384 866.0982 77.7169 -77349.6707 6164.5553 0.0000 0.0000 16150.4313 -52480.2565 335.9694 31.2398 41.6350 240990.2116 ENERGY: 343 422.5876 1202.2623 865.2311 78.0103 -77339.6138 6136.5723 0.0000 0.0000 16155.8701 -52479.0801 336.0825 6.7527 16.6674 240990.2116 ENERGY: 344 413.7553 1200.6052 863.3027 75.4442 -77319.1481 6107.3795 0.0000 0.0000 16178.9110 -52479.7502 336.5618 -24.6238 -15.7307 240990.2116 ENERGY: 345 404.6214 1186.0561 860.9395 71.5051 -77292.1258 6078.1805 0.0000 0.0000 16209.3037 -52481.5195 337.1940 -68.4024 -60.1547 240990.2116 ENERGY: 346 407.1431 1174.3182 859.1704 68.3496 -77265.4659 6051.6569 0.0000 0.0000 16222.7995 -52482.0281 337.4748 -129.3314 -120.6708 240990.2116 ENERGY: 347 420.3640 1178.1022 858.7122 67.2638 -77245.7856 6029.2147 0.0000 0.0000 16211.3410 -52480.7879 337.2364 -204.6726 -194.7622 240990.2116 ENERGY: 348 431.2496 1195.9414 859.6264 68.0445 -77236.7682 6011.2615 0.0000 0.0000 16191.3545 -52479.2905 336.8207 -282.6321 -271.5727 240990.2116 ENERGY: 349 431.1942 1213.8991 861.5284 69.5182 -77238.8187 5998.8607 0.0000 0.0000 16185.0579 -52478.7600 336.6897 -347.7063 -337.3513 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 350 425.2851 1217.8302 863.8655 70.4292 -77249.6540 5991.9989 0.0000 0.0000 16200.7576 -52479.4875 337.0163 -393.7912 -385.1095 240990.2116 ENERGY: 351 422.6930 1206.6770 866.0956 69.9738 -77263.7704 5988.8302 0.0000 0.0000 16228.8330 -52480.6678 337.6003 -421.5982 -413.9571 240990.2116 ENERGY: 352 423.1678 1192.7142 867.6844 67.9947 -77273.3309 5987.8974 0.0000 0.0000 16252.4859 -52481.3865 338.0923 -430.3557 -421.3934 240990.2116 ENERGY: 353 419.0396 1187.3424 868.1297 65.1427 -77271.1954 5989.5019 0.0000 0.0000 16260.6074 -52481.4317 338.2613 -414.4549 -402.9843 240990.2116 ENERGY: 354 408.9413 1188.9240 867.4540 62.7263 -77254.4195 5994.0330 0.0000 0.0000 16251.1183 -52481.2225 338.0639 -374.0987 -360.8232 240990.2116 ENERGY: 355 402.1572 1186.7542 866.5255 61.9130 -77225.5967 6000.7539 0.0000 0.0000 16226.7103 -52480.7826 337.5562 -319.0749 -305.8927 240990.2116 ENERGY: 356 406.2623 1174.1656 866.4271 62.9170 -77191.5706 6007.9316 0.0000 0.0000 16193.9922 -52479.8747 336.8755 -262.8708 -251.1531 240990.2116 ENERGY: 357 415.8580 1155.1400 867.5636 64.9915 -77160.9763 6013.0509 0.0000 0.0000 16165.4224 -52478.9499 336.2812 -214.7318 -204.6159 240990.2116 ENERGY: 358 419.3736 1139.6177 869.4150 67.0649 -77141.9186 6013.8477 0.0000 0.0000 16153.9477 -52478.6519 336.0425 -177.5766 -168.6154 240990.2116 ENERGY: 359 414.4766 1133.0025 871.0575 68.3022 -77139.9307 6010.1191 0.0000 0.0000 16163.9137 -52479.0592 336.2498 -151.8690 -143.6626 240990.2116 TIMING: 360 CPU: 148.102, 0.350219/step Wall: 148.102, 0.350219/step, 0.0136196 hours remaining, 20064 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 360 410.0723 1131.2889 871.9913 68.3220 -77155.4202 6003.9836 0.0000 0.0000 16190.1354 -52479.6267 336.7953 -137.6085 -130.0040 240990.2116 ENERGY: 361 412.5363 1127.4260 872.5029 67.2900 -77182.7011 5998.1382 0.0000 0.0000 16224.7484 -52480.0593 337.5153 -133.5763 -126.1552 240990.2116 ENERGY: 362 416.0835 1120.4165 873.2669 65.8269 -77212.0689 5994.5377 0.0000 0.0000 16261.3362 -52480.6012 338.2765 -135.7726 -127.2494 240990.2116 ENERGY: 363 410.8648 1115.4366 874.7802 64.6275 -77234.3861 5994.9406 0.0000 0.0000 16292.3723 -52481.3642 338.9221 -137.9228 -127.4158 240990.2116 ENERGY: 364 397.3956 1115.1428 877.1350 64.1283 -77244.7872 6001.1055 0.0000 0.0000 16308.0249 -52481.8552 339.2477 -136.5475 -124.4741 240990.2116 ENERGY: 365 387.1959 1115.5573 880.2102 64.4192 -77243.7868 6013.2968 0.0000 0.0000 16301.3960 -52481.7114 339.1098 -134.2283 -121.5989 240990.2116 ENERGY: 366 388.6792 1113.5202 883.9439 65.2751 -77236.1336 6029.8610 0.0000 0.0000 16273.8742 -52480.9800 338.5373 -134.1079 -121.9024 240990.2116 ENERGY: 367 397.1389 1113.4921 888.1543 66.2925 -77228.9963 6048.2016 0.0000 0.0000 16235.8472 -52479.8697 337.7462 -135.3079 -123.5904 240990.2116 ENERGY: 368 401.4499 1121.4495 892.1533 67.1590 -77230.2023 6065.7984 0.0000 0.0000 16203.2775 -52478.9147 337.0687 -133.1869 -122.6184 240990.2116 ENERGY: 369 397.9913 1135.1269 894.8080 67.8028 -77245.8706 6081.7955 0.0000 0.0000 16189.5730 -52478.7731 336.7836 -124.4866 -116.1113 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 370 393.9152 1146.6851 895.1539 68.2355 -77277.9379 6097.7114 0.0000 0.0000 16196.8268 -52479.4100 336.9345 -108.0230 -102.2834 240990.2116 ENERGY: 371 396.4377 1151.8906 893.0617 68.4110 -77322.7188 6115.6911 0.0000 0.0000 16217.2271 -52479.9996 337.3589 -82.5659 -78.2989 240990.2116 ENERGY: 372 402.5633 1151.9719 889.5518 68.4074 -77371.9688 6136.4474 0.0000 0.0000 16242.6802 -52480.3467 337.8884 -44.9085 -40.0814 240990.2116 ENERGY: 373 402.4984 1151.2573 886.4191 68.5639 -77415.8359 6158.9939 0.0000 0.0000 16266.9926 -52481.1107 338.3941 7.3320 14.8138 240990.2116 ENERGY: 374 392.1971 1154.4207 885.3047 69.1545 -77445.4662 6182.3925 0.0000 0.0000 16279.8947 -52482.1021 338.6625 74.1403 85.5760 240990.2116 ENERGY: 375 378.9912 1162.6293 886.8406 69.9850 -77455.3881 6205.9895 0.0000 0.0000 16268.4780 -52482.4745 338.4250 150.9604 165.9770 240990.2116 ENERGY: 376 373.2303 1171.9928 890.1769 70.4425 -77444.7070 6228.5833 0.0000 0.0000 16228.6385 -52481.6427 337.5963 230.2974 247.1327 240990.2116 ENERGY: 377 376.4312 1177.1025 893.4223 69.9381 -77418.2814 6248.7855 0.0000 0.0000 16172.5527 -52480.0492 336.4295 305.9534 322.2255 240990.2116 ENERGY: 378 380.3440 1176.5691 894.9004 68.3345 -77386.6786 6265.6429 0.0000 0.0000 16121.9638 -52478.9238 335.3772 373.1099 387.0512 240990.2116 ENERGY: 379 377.5287 1174.7972 894.1409 66.0463 -77362.4867 6278.5336 0.0000 0.0000 16092.5228 -52478.9172 334.7647 426.0466 436.6434 240990.2116 TIMING: 380 CPU: 155.12, 0.350899/step Wall: 155.12, 0.350899/step, 0.0116966 hours remaining, 20064 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 380 370.2781 1178.2377 891.8991 63.8054 -77355.1083 6287.2628 0.0000 0.0000 16083.8858 -52479.7393 334.5850 455.8805 463.4260 240990.2116 ENERGY: 381 367.3679 1189.6332 889.5486 62.2985 -77366.7771 6292.6301 0.0000 0.0000 16085.0335 -52480.2654 334.6089 456.4466 462.5637 240990.2116 ENERGY: 382 373.1724 1204.4111 888.3157 61.8543 -77393.1713 6296.2832 0.0000 0.0000 16089.2511 -52479.8835 334.6967 431.4527 437.6679 240990.2116 ENERGY: 383 382.5346 1212.4110 888.5051 62.2877 -77426.7838 6299.6300 0.0000 0.0000 16102.1119 -52479.3035 334.9642 393.2652 400.5738 240990.2116 ENERGY: 384 387.3797 1205.7756 889.2458 63.0033 -77460.0965 6303.2422 0.0000 0.0000 16131.6671 -52479.7828 335.5790 355.8000 364.6202 240990.2116 ENERGY: 385 386.7175 1187.4372 889.2264 63.3692 -77486.9365 6307.7231 0.0000 0.0000 16170.9807 -52481.4824 336.3968 327.3127 338.0321 240990.2116 ENERGY: 386 387.4597 1170.2461 887.6510 63.1371 -77502.2064 6314.1477 0.0000 0.0000 16196.7022 -52482.8626 336.9319 309.7903 322.7114 240990.2116 ENERGY: 387 394.9880 1164.4797 884.5223 62.5881 -77501.8877 6322.6844 0.0000 0.0000 16190.1003 -52482.5249 336.7946 302.5913 317.1112 240990.2116 ENERGY: 388 405.6090 1167.1051 880.5027 62.2617 -77484.4613 6332.3275 0.0000 0.0000 16155.7249 -52480.9305 336.0795 305.1836 319.8256 240990.2116 ENERGY: 389 410.4940 1166.0555 876.7295 62.4524 -77452.2996 6341.1761 0.0000 0.0000 16115.7002 -52479.6920 335.2469 316.0576 329.2298 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 390 405.7361 1155.3302 874.5092 62.8997 -77412.5665 6347.2346 0.0000 0.0000 16087.0184 -52479.8384 334.6502 329.0847 340.3748 240990.2116 ENERGY: 391 395.9908 1143.3065 874.7853 63.0059 -77376.2022 6350.3759 0.0000 0.0000 16068.2544 -52480.4835 334.2599 336.6309 346.5844 240990.2116 ENERGY: 392 388.5611 1144.1168 877.5044 62.3697 -77355.2158 6352.1262 0.0000 0.0000 16050.2302 -52480.3074 333.8849 332.9750 342.1496 240990.2116 ENERGY: 393 386.3756 1161.2838 881.2687 61.0790 -77358.2860 6353.9275 0.0000 0.0000 16035.3474 -52479.0040 333.5753 317.5439 325.8614 240990.2116 ENERGY: 394 387.3249 1181.3472 883.9592 59.6231 -77386.8286 6355.3037 0.0000 0.0000 16041.2302 -52478.0402 333.6977 294.2406 300.4595 240990.2116 ENERGY: 395 388.2625 1187.6820 884.3275 58.6464 -77433.4900 6355.1435 0.0000 0.0000 16080.3343 -52479.0938 334.5112 267.9286 272.3389 240990.2116 ENERGY: 396 387.7629 1179.3733 883.0608 58.7006 -77484.0917 6354.5735 0.0000 0.0000 16139.1426 -52481.4779 335.7345 247.6212 252.7903 240990.2116 ENERGY: 397 385.9026 1171.2829 882.1736 60.0373 -77523.3169 6354.7012 0.0000 0.0000 16186.0287 -52483.1906 336.7099 242.2585 251.0867 240990.2116 ENERGY: 398 383.8169 1176.3022 883.4291 62.4214 -77540.6998 6353.6046 0.0000 0.0000 16197.9215 -52483.2041 336.9573 254.8626 267.4842 240990.2116 ENERGY: 399 384.3136 1192.3743 887.1435 65.1063 -77534.1648 6348.4814 0.0000 0.0000 16174.6357 -52482.1101 336.4729 280.6832 294.9253 240990.2116 TIMING: 400 CPU: 162.146, 0.35133/step Wall: 162.146, 0.35133/step, 0.00975918 hours remaining, 20064 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 400 391.1413 1207.5423 892.2058 67.1889 -77509.7338 6338.7951 0.0000 0.0000 16131.9443 -52480.9161 335.5848 311.2238 324.5554 240990.2116 ENERGY: 401 405.3409 1213.7138 896.9570 68.0898 -77478.1627 6325.8477 0.0000 0.0000 16088.1721 -52480.0414 334.6742 337.3951 348.5467 240990.2116 ENERGY: 402 421.9905 1212.6252 900.0163 67.7605 -77450.7776 6312.2378 0.0000 0.0000 16056.6805 -52479.4669 334.0191 352.4090 361.9058 240990.2116 ENERGY: 403 432.5928 1209.9844 900.5723 66.6302 -77435.2822 6301.1099 0.0000 0.0000 16045.0974 -52479.2951 333.7781 353.9826 362.6336 240990.2116 ENERGY: 404 432.6070 1208.8186 898.4756 65.3603 -77433.1202 6293.7809 0.0000 0.0000 16054.3108 -52479.7671 333.9698 339.9122 348.2920 240990.2116 ENERGY: 405 425.7335 1208.4115 894.5838 64.4490 -77439.5634 6289.1443 0.0000 0.0000 16076.6523 -52480.5889 334.4346 306.7463 315.5893 240990.2116 ENERGY: 406 419.0552 1205.6169 890.7220 64.0122 -77446.2944 6285.3094 0.0000 0.0000 16100.3791 -52481.1997 334.9281 255.4067 265.2696 240990.2116 ENERGY: 407 415.0738 1198.7680 888.6176 63.9514 -77445.9936 6281.6344 0.0000 0.0000 16116.5244 -52481.4240 335.2640 193.4657 205.1037 240990.2116 ENERGY: 408 410.6545 1190.2183 888.6989 64.2412 -77435.6713 6278.7290 0.0000 0.0000 16121.8708 -52481.2585 335.3752 133.1692 146.4161 240990.2116 ENERGY: 409 403.3604 1182.8437 890.1007 64.9727 -77417.4055 6276.5514 0.0000 0.0000 16118.6354 -52480.9412 335.3079 82.9396 96.7526 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 410 396.4950 1176.6001 891.6383 66.1258 -77396.7639 6273.7459 0.0000 0.0000 16111.3879 -52480.7709 335.1572 44.5500 57.0410 240990.2116 ENERGY: 411 396.3274 1171.1595 892.5702 67.3517 -77380.2565 6269.0027 0.0000 0.0000 16103.0494 -52480.7957 334.9837 15.2441 25.4390 240990.2116 ENERGY: 412 404.7484 1169.2108 892.8475 68.0688 -77372.5238 6262.4990 0.0000 0.0000 16094.4999 -52480.6493 334.8058 -5.3307 3.1648 240990.2116 ENERGY: 413 416.3665 1173.7165 893.1076 67.8930 -77375.0162 6255.3515 0.0000 0.0000 16088.3465 -52480.2344 334.6778 -13.3388 -5.4071 240990.2116 ENERGY: 414 423.9039 1182.6249 894.2543 67.0279 -77386.1341 6248.1497 0.0000 0.0000 16090.1860 -52479.9873 334.7161 -5.3501 2.5541 240990.2116 ENERGY: 415 425.7949 1189.8700 896.6965 66.1749 -77402.3766 6241.1756 0.0000 0.0000 16102.1409 -52480.5238 334.9648 16.1657 24.5528 240990.2116 ENERGY: 416 427.2170 1192.7763 899.9394 66.0022 -77419.3749 6235.6574 0.0000 0.0000 16116.3787 -52481.4039 335.2610 45.6328 54.8061 240990.2116 ENERGY: 417 433.2772 1194.7018 902.8591 66.6122 -77433.3808 6232.8521 0.0000 0.0000 16121.5821 -52481.4963 335.3692 77.0188 87.4477 240990.2116 ENERGY: 418 442.1448 1198.8394 904.4310 67.4316 -77442.6048 6232.6814 0.0000 0.0000 16116.2454 -52480.8313 335.2582 106.7647 118.4186 240990.2116 ENERGY: 419 446.3872 1204.9535 904.4481 67.6025 -77447.4421 6234.5812 0.0000 0.0000 16109.1026 -52480.3670 335.1096 134.3439 146.9147 240990.2116 TIMING: 420 CPU: 169.133, 0.349328/step Wall: 169.133, 0.349328/step, 0.00776285 hours remaining, 20064 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 420 441.0917 1213.1032 903.6779 66.5310 -77450.3675 6238.4562 0.0000 0.0000 16106.9637 -52480.5437 335.0651 159.5528 172.8847 240990.2116 ENERGY: 421 429.0577 1224.8479 903.4312 64.2541 -77455.0157 6244.1915 0.0000 0.0000 16108.4043 -52480.8290 335.0951 179.5306 193.0009 240990.2116 ENERGY: 422 417.5997 1238.0345 904.8530 61.5439 -77464.4326 6251.1019 0.0000 0.0000 16110.8024 -52480.4971 335.1450 188.9482 200.9592 240990.2116 ENERGY: 423 411.8595 1244.3912 908.0400 59.6090 -77480.0030 6256.9008 0.0000 0.0000 16119.4452 -52479.7573 335.3248 180.6795 189.3304 240990.2116 ENERGY: 424 411.9039 1238.0999 911.7086 59.3710 -77500.9198 6257.2251 0.0000 0.0000 16142.4849 -52480.1264 335.8041 146.8629 151.6268 240990.2116 ENERGY: 425 414.6028 1225.0932 914.0164 60.9088 -77523.5274 6252.6225 0.0000 0.0000 16175.2307 -52481.0531 336.4852 91.7937 95.1125 240990.2116 ENERGY: 426 416.2918 1215.6452 913.7526 63.6238 -77541.7090 6246.4398 0.0000 0.0000 16204.5232 -52481.4326 337.0946 29.5272 34.2139 240990.2116 ENERGY: 427 413.9975 1211.9417 910.9756 66.8091 -77549.3609 6240.6240 0.0000 0.0000 16223.8879 -52481.1251 337.4974 -26.6934 -19.0853 240990.2116 ENERGY: 428 406.9684 1207.2120 906.8894 69.9611 -77543.8141 6235.2625 0.0000 0.0000 16236.9220 -52480.5988 337.7686 -68.0042 -57.5395 240990.2116 ENERGY: 429 398.8666 1194.0645 903.2782 72.6735 -77527.7865 6227.7899 0.0000 0.0000 16250.6276 -52480.4862 338.0537 -93.5899 -81.2861 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 430 396.9158 1173.0110 901.8230 74.4355 -77508.7159 6215.2371 0.0000 0.0000 16266.3747 -52480.9187 338.3813 -107.4153 -94.4515 240990.2116 ENERGY: 431 405.9481 1154.2361 903.3483 74.7161 -77495.4116 6197.7810 0.0000 0.0000 16278.0931 -52481.2889 338.6250 -112.2396 -98.5011 240990.2116 ENERGY: 432 422.5348 1149.5829 907.1798 73.2999 -77493.1527 6178.5269 0.0000 0.0000 16281.1090 -52480.9194 338.6878 -104.7049 -90.9066 240990.2116 ENERGY: 433 437.0685 1161.0826 911.1934 70.4435 -77500.9821 6160.1491 0.0000 0.0000 16280.9171 -52480.1279 338.6838 -83.3006 -70.7773 240990.2116 ENERGY: 434 442.9264 1178.5181 912.9528 66.8525 -77513.1542 6143.5901 0.0000 0.0000 16288.2922 -52480.0221 338.8372 -53.1518 -43.6513 240990.2116 ENERGY: 435 441.9767 1189.7334 911.1272 63.7000 -77522.2416 6129.6388 0.0000 0.0000 16305.1484 -52480.9171 339.1879 -24.8552 -18.3726 240990.2116 ENERGY: 436 439.5518 1192.5645 906.0988 62.2568 -77521.8584 6120.2968 0.0000 0.0000 16319.0042 -52482.0855 339.4761 -6.2594 -0.8625 240990.2116 ENERGY: 437 436.0482 1195.2723 899.6073 63.0408 -77507.3461 6117.7161 0.0000 0.0000 16313.1471 -52482.5144 339.3543 2.3024 9.4261 240990.2116 ENERGY: 438 427.0614 1205.1368 893.8415 65.4057 -77476.4285 6121.9994 0.0000 0.0000 16281.0645 -52481.9193 338.6869 5.3508 16.3239 240990.2116 ENERGY: 439 411.9473 1217.5956 890.3371 68.0864 -77430.6205 6130.7950 0.0000 0.0000 16230.9969 -52480.8622 337.6453 7.8275 22.3681 240990.2116 TIMING: 440 CPU: 176.097, 0.348191/step Wall: 176.097, 0.34819/step, 0.00580317 hours remaining, 20064 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 440 398.5643 1220.2288 889.2403 70.0737 -77376.6202 6140.6488 0.0000 0.0000 16177.5723 -52480.2919 336.5340 10.7766 26.8337 240990.2116 ENERGY: 441 396.1841 1208.4801 889.7236 71.0177 -77324.9054 6149.4798 0.0000 0.0000 16129.8003 -52480.2199 335.5402 14.3344 30.4280 240990.2116 ENERGY: 442 404.2885 1192.3410 890.9028 71.0660 -77286.0934 6157.9386 0.0000 0.0000 16089.6208 -52479.9357 334.7043 24.0784 39.8085 240990.2116 ENERGY: 443 411.7885 1185.8786 892.1529 70.5391 -77267.2301 6167.1990 0.0000 0.0000 16060.3870 -52479.2850 334.0962 48.5553 63.8484 240990.2116 ENERGY: 444 408.6341 1193.8777 893.0076 69.7308 -77270.7214 6176.8964 0.0000 0.0000 16049.7765 -52478.7983 333.8755 91.1357 104.6945 240990.2116 ENERGY: 445 396.2292 1208.3176 893.1055 68.8552 -77295.2201 6186.5412 0.0000 0.0000 16063.2919 -52478.8795 334.1566 144.9226 154.9665 240990.2116 ENERGY: 446 385.1158 1215.2047 892.2475 68.0590 -77336.0135 6197.0363 0.0000 0.0000 16098.8250 -52479.5253 334.8958 197.9625 202.9757 240990.2116 ENERGY: 447 383.6885 1206.7976 890.4935 67.4787 -77385.2135 6209.6397 0.0000 0.0000 16146.4900 -52480.6254 335.8874 238.8102 239.9586 240990.2116 ENERGY: 448 390.4523 1189.5036 888.1733 67.2735 -77433.2174 6225.3149 0.0000 0.0000 16190.7432 -52481.7566 336.8079 264.5558 265.0264 240990.2116 ENERGY: 449 396.7720 1178.3739 885.7896 67.4593 -77471.4560 6244.5909 0.0000 0.0000 16216.2602 -52482.2101 337.3388 280.0694 283.9131 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 450 396.0108 1181.7894 883.8298 67.7401 -77494.8611 6265.9459 0.0000 0.0000 16218.0069 -52481.5382 337.3751 292.9175 301.7159 240990.2116 ENERGY: 451 389.4651 1191.4860 882.5375 67.8267 -77503.2511 6285.6547 0.0000 0.0000 16205.8695 -52480.4117 337.1226 305.6950 318.1470 240990.2116 ENERGY: 452 384.1802 1191.4560 881.8924 67.9324 -77500.0411 6300.1081 0.0000 0.0000 16194.2090 -52480.2631 336.8800 315.7575 329.5330 240990.2116 ENERGY: 453 386.3218 1177.9964 881.8559 68.5767 -77488.8596 6308.2217 0.0000 0.0000 16184.6012 -52481.2859 336.6802 319.6229 333.9329 240990.2116 ENERGY: 454 396.3516 1163.4059 882.6413 69.8662 -77471.4962 6311.9634 0.0000 0.0000 16165.5371 -52481.7307 336.2836 319.6219 334.2993 240990.2116 ENERGY: 455 408.6416 1158.3953 884.7176 71.2611 -77449.7131 6313.5953 0.0000 0.0000 16132.2990 -52480.8032 335.5922 319.7181 334.1625 240990.2116 ENERGY: 456 415.0164 1161.0340 888.4309 72.0683 -77427.6442 6313.9145 0.0000 0.0000 16097.6604 -52479.5196 334.8716 321.6455 333.8940 240990.2116 ENERGY: 457 410.5997 1164.4048 893.4212 71.9869 -77411.7465 6313.2796 0.0000 0.0000 16078.8873 -52479.1671 334.4811 321.8498 330.7499 240990.2116 ENERGY: 458 397.9636 1167.3791 898.5241 71.2017 -77407.2643 6311.9112 0.0000 0.0000 16080.3369 -52479.9477 334.5112 314.9681 320.8253 240990.2116 ENERGY: 459 385.0620 1174.5190 902.4577 70.1529 -77414.4355 6309.4177 0.0000 0.0000 16092.0366 -52480.7896 334.7546 298.4345 303.0155 240990.2116 TIMING: 460 CPU: 183.126, 0.351451/step Wall: 183.126, 0.351451/step, 0.00390501 hours remaining, 20064 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 460 378.5157 1186.9480 904.4343 69.3500 -77428.2928 6304.7323 0.0000 0.0000 16103.5064 -52480.8060 334.9932 276.3302 281.5218 240990.2116 ENERGY: 461 379.4062 1196.9711 904.2714 69.2602 -77441.5418 6296.3881 0.0000 0.0000 16114.8397 -52480.4050 335.2290 257.9669 264.6825 240990.2116 ENERGY: 462 385.3483 1194.5378 902.4550 70.0217 -77448.1627 6283.7528 0.0000 0.0000 16131.5286 -52480.5184 335.5761 252.8660 261.6801 240990.2116 ENERGY: 463 394.5548 1178.3624 899.9047 71.1631 -77445.0733 6267.5773 0.0000 0.0000 16152.2425 -52481.2685 336.0070 266.5886 277.8483 240990.2116 ENERGY: 464 406.0015 1158.4947 897.3204 71.8597 -77431.7422 6248.9335 0.0000 0.0000 16167.2919 -52481.8406 336.3201 297.0673 310.8346 240990.2116 ENERGY: 465 416.7464 1146.3908 894.9906 71.6126 -77409.3125 6228.3301 0.0000 0.0000 16169.6466 -52481.5955 336.3691 336.3092 351.2015 240990.2116 ENERGY: 466 422.4645 1143.6829 893.2291 70.5572 -77380.0082 6206.6410 0.0000 0.0000 16162.3394 -52481.0939 336.2171 373.2897 387.0558 240990.2116 ENERGY: 467 422.0287 1144.0058 892.4258 69.1625 -77347.0724 6187.1169 0.0000 0.0000 16151.2389 -52481.0938 335.9862 398.4633 409.9159 240990.2116 ENERGY: 468 419.1174 1144.1800 892.5286 67.8485 -77315.2069 6174.2212 0.0000 0.0000 16136.0827 -52481.2285 335.6709 406.5844 415.9219 240990.2116 ENERGY: 469 417.0515 1147.5023 892.8786 66.8250 -77290.4462 6170.7439 0.0000 0.0000 16114.6749 -52480.7698 335.2255 396.3861 404.6922 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 470 413.8963 1156.2332 892.6827 66.0234 -77278.0686 6176.6197 0.0000 0.0000 16092.8072 -52479.8060 334.7706 371.9257 379.7152 240990.2116 ENERGY: 471 405.8755 1166.2304 891.6691 65.0938 -77280.6128 6189.4958 0.0000 0.0000 16082.8872 -52479.3610 334.5643 338.9223 346.4449 240990.2116 ENERGY: 472 395.2113 1170.4282 890.3396 63.6080 -77296.6903 6205.9916 0.0000 0.0000 16091.1822 -52479.9295 334.7368 301.6519 308.8408 240990.2116 ENERGY: 473 390.7880 1165.6319 889.6258 61.4750 -77321.6695 6223.1992 0.0000 0.0000 16109.9215 -52481.0283 335.1267 261.4485 268.7193 240990.2116 ENERGY: 474 398.5819 1155.0660 890.3812 59.2116 -77349.6885 6240.3697 0.0000 0.0000 16124.5572 -52481.5208 335.4311 222.5061 230.6802 240990.2116 ENERGY: 475 413.0893 1143.5716 893.0561 57.6593 -77375.8002 6258.1804 0.0000 0.0000 16129.2679 -52480.9756 335.5291 194.2112 203.6962 240990.2116 ENERGY: 476 421.7647 1132.6990 897.4440 57.4156 -77396.6137 6276.2527 0.0000 0.0000 16130.2904 -52480.7473 335.5504 184.4262 194.9878 240990.2116 ENERGY: 477 418.5840 1124.2131 902.6929 58.6021 -77408.9707 6292.9202 0.0000 0.0000 16130.3971 -52481.5613 335.5526 194.2175 205.7306 240990.2116 ENERGY: 478 409.8161 1123.3100 907.7612 61.0366 -77410.5163 6306.9233 0.0000 0.0000 16119.4015 -52482.2678 335.3239 218.8363 231.1653 240990.2116 ENERGY: 479 404.3194 1132.5612 911.7954 64.4176 -77401.4386 6317.8061 0.0000 0.0000 16089.1500 -52481.3890 334.6946 252.9549 265.3288 240990.2116 TIMING: 480 CPU: 190.148, 0.351094/step Wall: 190.148, 0.351094/step, 0.00195052 hours remaining, 20064 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 480 401.7115 1145.0171 914.0327 68.3223 -77385.0553 6324.1119 0.0000 0.0000 16052.3887 -52479.4713 333.9298 292.9004 303.6662 240990.2116 ENERGY: 481 394.9509 1148.8290 913.7654 72.1749 -77366.3730 6323.4278 0.0000 0.0000 16034.4751 -52478.7499 333.5572 334.3300 342.3499 240990.2116 ENERGY: 482 383.0863 1141.1466 910.8835 75.3487 -77349.8724 6315.1460 0.0000 0.0000 16043.9799 -52480.2814 333.7549 370.6809 377.1189 240990.2116 ENERGY: 483 374.8239 1134.5485 906.4360 77.3157 -77337.7895 6302.5106 0.0000 0.0000 16059.8809 -52482.2739 334.0857 397.7644 405.2964 240990.2116 ENERGY: 484 377.1167 1144.4634 902.2906 77.7655 -77329.9198 6290.6163 0.0000 0.0000 16055.4702 -52482.1972 333.9939 416.7506 427.8104 240990.2116 ENERGY: 485 385.3253 1169.0395 899.9218 76.6890 -77324.4281 6281.5593 0.0000 0.0000 16031.7501 -52480.1430 333.5005 432.2554 446.3900 240990.2116 ENERGY: 486 389.5650 1188.0594 899.5407 74.4307 -77319.3079 6273.7512 0.0000 0.0000 16014.9659 -52478.9951 333.1513 445.1753 459.8379 240990.2116 ENERGY: 487 388.2303 1186.3517 900.5044 71.6849 -77312.6722 6265.8125 0.0000 0.0000 16019.9323 -52480.1561 333.2547 450.9621 464.4364 240990.2116 ENERGY: 488 388.8143 1170.2438 902.1845 69.1981 -77302.7868 6258.5390 0.0000 0.0000 16032.2254 -52481.5817 333.5104 443.9806 456.4256 240990.2116 ENERGY: 489 394.9260 1156.0715 904.1805 67.2288 -77289.3540 6252.7015 0.0000 0.0000 16032.9420 -52481.3037 333.5253 422.8794 434.6848 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 490 399.4051 1151.6905 906.2183 65.5134 -77274.7627 6247.5666 0.0000 0.0000 16024.1967 -52480.1722 333.3434 391.2800 402.1083 240990.2116 ENERGY: 491 394.4445 1155.1602 908.3023 63.9212 -77263.1277 6241.5844 0.0000 0.0000 16019.6571 -52480.0579 333.2489 352.6447 362.2583 240990.2116 ENERGY: 492 383.7679 1164.0236 910.7508 62.8740 -77257.6252 6233.3337 0.0000 0.0000 16022.1399 -52480.7354 333.3006 306.8291 315.2250 240990.2116 ENERGY: 493 378.5063 1177.1902 913.7711 62.9067 -77259.3857 6221.7012 0.0000 0.0000 16024.5630 -52480.7471 333.3510 251.0191 258.4078 240990.2116 ENERGY: 494 382.6316 1190.7763 916.9284 63.9850 -77267.7468 6206.4072 0.0000 0.0000 16026.9586 -52480.0597 333.4008 186.7827 193.2950 240990.2116 ENERGY: 495 388.8546 1199.9378 919.1563 65.4975 -77280.0885 6189.1262 0.0000 0.0000 16037.5224 -52479.9936 333.6206 122.6943 129.4606 240990.2116 ENERGY: 496 389.9308 1204.9551 919.3985 66.7825 -77291.5779 6172.8299 0.0000 0.0000 16056.7575 -52480.9237 334.0207 70.2839 79.0593 240990.2116 ENERGY: 497 388.4159 1210.0016 917.2016 67.4779 -77296.7194 6159.7550 0.0000 0.0000 16072.1402 -52481.7272 334.3407 36.4661 48.5079 240990.2116 ENERGY: 498 391.7564 1215.8145 912.8062 67.5713 -77292.2212 6150.2757 0.0000 0.0000 16072.5922 -52481.4050 334.3501 23.0644 37.5948 240990.2116 ENERGY: 499 401.2895 1217.9006 906.9882 67.3790 -77279.1547 6143.2567 0.0000 0.0000 16061.8823 -52480.4584 334.1273 28.2726 43.1235 240990.2116 TIMING: 500 CPU: 197.099, 0.347577/step Wall: 197.099, 0.347577/step, 0 hours remaining, 20064 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 500 411.0279 1211.4158 900.9129 67.3904 -77262.0157 6138.3318 0.0000 0.0000 16052.9699 -52479.9670 333.9419 49.3137 62.3774 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: 198.349503 CPUTime: 198.349503 Memory: 22080 kB End of program