256 250 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 252 balder jphillip Info: Running on 252 processors. Info: 8544 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 11488 kB of memory in use. Info: Entering startup phase 1 with 11488 kB of memory in use. Info: Entering startup phase 2 with 14944 kB of memory in use. Info: Entering startup phase 3 with 14944 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 19008 kB of memory in use. Info: PME using 64 (max of 64 and 64) processors for FFT and reciprocal sum. Info: Entering startup phase 5 with 19008 kB of memory in use. Info: Entering startup phase 6 with 19008 kB of memory in use. Info: Entering startup phase 7 with 19008 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 19008 kB of memory in use. Info: Finished startup with 19008 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 -2974.2647 -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 15210.4565 -52500.7987 316.4155 -3050.2399 -3053.4438 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 -3027.1901 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 -74736.9987 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: 22.7997, 0.178069/step Wall: 22.7997, 0.178069/step, 0.0237425 hours remaining, 19008 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 -52480.4355 320.9523 -1262.0848 -1252.0060 240990.2116 ENERGY: 26 356.9025 1179.9351 917.3247 66.4621 -75913.5112 5493.4817 0.0000 0.0000 15425.3851 -52474.0198 320.8866 -1145.0672 -1141.0000 240990.2116 ENERGY: 27 363.8986 1180.4141 921.4045 68.7138 -76109.4396 5599.1165 0.0000 0.0000 15501.6725 -52474.2196 322.4736 -1045.5414 -1047.8543 240990.2116 ENERGY: 28 341.0700 1109.6568 924.2744 70.2263 -76277.3741 5695.9582 0.0000 0.0000 15654.3242 -52481.8642 325.6491 -960.8291 -961.6723 240990.2116 ENERGY: 29 310.1963 1050.5200 925.4630 70.5640 -76412.9790 5786.8572 0.0000 0.0000 15780.8058 -52488.5727 328.2802 -894.7535 -885.2791 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 30 305.6192 1067.1700 925.0941 69.4952 -76519.6368 5873.4626 0.0000 0.0000 15792.4196 -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 -52472.3117 326.2451 -772.5714 -758.2386 240990.2116 ENERGY: 33 347.0754 1133.3606 914.8647 60.1425 -76782.9339 6098.1568 0.0000 0.0000 15753.1019 -52476.2320 327.7039 -729.4314 -724.6204 240990.2116 ENERGY: 34 338.0137 1058.4219 910.8657 57.0702 -76888.4004 6160.8355 0.0000 0.0000 15879.0836 -52484.1097 330.3246 -697.0104 -694.2930 240990.2116 ENERGY: 35 347.5322 1032.5104 908.6658 54.9754 -77006.1000 6220.1115 0.0000 0.0000 15955.8294 -52486.4753 331.9212 -683.2516 -675.1102 240990.2116 ENERGY: 36 373.9980 1083.8329 907.8040 53.9799 -77128.5060 6276.8891 0.0000 0.0000 15950.7420 -52481.2601 331.8153 -677.1728 -664.0119 240990.2116 ENERGY: 37 391.8998 1153.2895 906.4552 53.9539 -77245.1799 6331.2730 0.0000 0.0000 15932.6981 -52475.6104 331.4400 -658.3265 -646.8615 240990.2116 ENERGY: 38 387.4173 1162.5997 903.2190 54.6000 -77345.4689 6383.9144 0.0000 0.0000 15977.0227 -52476.6957 332.3620 -617.7374 -611.9358 240990.2116 ENERGY: 39 375.9354 1102.2935 898.7986 55.5105 -77422.0565 6436.8122 0.0000 0.0000 16069.6360 -52483.0702 334.2886 -562.7331 -558.1929 240990.2116 TIMING: 40 CPU: 24.7466, 0.097346/step Wall: 24.7466, 0.097346/step, 0.0124387 hours remaining, 19008 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 -113.9177 -100.5458 240990.2116 ENERGY: 49 359.3479 1161.3691 911.5919 62.3268 -77694.4062 6679.0752 0.0000 0.0000 16044.1065 -52476.5889 333.7575 -130.7802 -120.5479 240990.2116 Load balancing step 0 starting at 25.605630 in 0 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 18=1.2 dCurOverload=1.19999 max=1.30443 avg=1.08704 Info: Refinement at overLoad=1.02 Info: min = 0.96359 processor 210 Info: max = 1.30417 processor 44 Info: total = 273.934 average = 1.08704 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=1.2 Info: min = 0.96359 processor 210 Info: max = 1.30417 processor 44 Info: total = 273.934 average = 1.08704 Info: Testing curOverload 9=1.11 [min,max]=0, 18 Info: Ignoring donor 228 because no computes Info: Ignoring donor 184 because no computes Info: Refinement at overLoad=1.11 Info: min = 0.970861 processor 69 Info: max = 1.27605 processor 228 Info: total = 273.934 average = 1.08704 Info: Testing curOverload 4=1.06 [min,max]=0, 9 Info: Ignoring donor 228 because no computes Info: Ignoring donor 184 because no computes Info: Ignoring donor 244 because no computes Info: Refinement at overLoad=1.06 Info: min = 0.970861 processor 69 Info: max = 1.27605 processor 228 Info: total = 273.934 average = 1.08704 Info: Refine: No solution found for overLoad = 1.06 Info: Testing curOverload 6=1.08 [min,max]=4, 9 Info: Ignoring donor 228 because no computes Info: Ignoring donor 184 because no computes Info: Ignoring donor 244 because no computes Info: Refinement at overLoad=1.08 Info: min = 0.970861 processor 69 Info: max = 1.27605 processor 228 Info: total = 273.934 average = 1.08704 Info: Refine: No solution found for overLoad = 1.08 Info: Testing curOverload 7=1.09 [min,max]=6, 9 Info: Ignoring donor 228 because no computes Info: Ignoring donor 184 because no computes Info: Ignoring donor 244 because no computes Info: Ignoring donor 36 because no computes Info: Ignoring donor 128 because no computes Info: Ignoring donor 0 because no computes Info: Ignoring donor 88 because no computes Info: Ignoring donor 8 because no computes Info: Refinement at overLoad=1.09 Info: min = 0.970861 processor 69 Info: max = 1.27605 processor 228 Info: total = 273.934 average = 1.08704 Alg7 finish time: 0.432898. Info: Warning: Processor 0 has NO moveable computes. Info: Warning: Processor 2 has NO moveable computes. Info: Warning: Processor 4 has NO moveable computes. Info: Warning: Processor 8 has NO moveable computes. Info: Warning: Processor 12 has NO moveable computes. Info: Warning: Processor 20 has NO moveable computes. Info: Warning: Processor 32 has NO moveable computes. Info: Warning: Processor 36 has NO moveable computes. Info: Warning: Processor 44 has NO moveable computes. Info: Warning: Processor 48 has NO moveable computes. Info: Warning: Processor 52 has NO moveable computes. Info: Warning: Processor 56 has NO moveable computes. Info: Warning: Processor 64 has NO moveable computes. Info: Warning: Processor 68 has NO moveable computes. Info: Warning: Processor 72 has NO moveable computes. Info: Warning: Processor 80 has NO moveable computes. Info: Warning: Processor 84 has NO moveable computes. Info: Warning: Processor 88 has NO moveable computes. Info: Warning: Processor 92 has NO moveable computes. Info: Warning: Processor 96 has NO moveable computes. Info: Warning: Processor 100 has NO moveable computes. Info: Warning: Processor 104 has NO moveable computes. Info: Warning: Processor 108 has NO moveable computes. Info: Warning: Processor 116 has NO moveable computes. Info: Warning: Processor 120 has NO moveable computes. Info: Warning: Processor 124 has NO moveable computes. Info: Warning: Processor 128 has NO moveable computes. Info: Warning: Processor 132 has NO moveable computes. Info: Warning: Processor 136 has NO moveable computes. Info: Warning: Processor 140 has NO moveable computes. Info: Warning: Processor 144 has NO moveable computes. Info: Warning: Processor 148 has NO moveable computes. Info: Warning: Processor 152 has NO moveable computes. Info: Warning: Processor 164 has NO moveable computes. Info: Warning: Processor 168 has NO moveable computes. Info: Warning: Processor 172 has NO moveable computes. Info: Warning: Processor 180 has NO moveable computes. Info: Warning: Processor 184 has NO moveable computes. Info: Warning: Processor 192 has NO moveable computes. Info: Warning: Processor 200 has NO moveable computes. Info: Warning: Processor 204 has NO moveable computes. Info: Warning: Processor 208 has NO moveable computes. Info: Warning: Processor 212 has NO moveable computes. Info: Warning: Processor 216 has NO moveable computes. Info: Warning: Processor 220 has NO moveable computes. Info: Warning: Processor 228 has NO moveable computes. Info: Warning: Processor 232 has NO moveable computes. Info: Warning: Processor 240 has NO moveable computes. Info: Warning: Processor 244 has NO moveable computes. Info: Warning: Processor 248 has NO moveable computes. Info: Initial time: 252 CPUs 0.136386 s/step 0.789271 days/ns 21024 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 50 358.0264 1141.0220 912.9842 63.4317 -77687.4264 6665.5170 0.0000 0.0000 16068.8266 -52477.6185 334.2718 -146.2266 -138.9751 240990.2116 ENERGY: 51 353.1196 1085.0695 913.1889 63.3490 -77673.1211 6648.0827 0.0000 0.0000 16128.9440 -52481.3676 335.5224 -149.9146 -140.9580 240990.2116 ENERGY: 52 346.6843 1048.9884 912.7179 62.2070 -77657.7671 6630.3837 0.0000 0.0000 16173.0558 -52483.7300 336.4400 -134.3702 -119.6393 240990.2116 ENERGY: 53 349.6319 1061.2560 911.7720 60.3753 -77646.9607 6613.8347 0.0000 0.0000 16167.9174 -52482.1734 336.3331 -101.1690 -82.4618 240990.2116 ENERGY: 54 365.8927 1097.5682 910.2072 58.3468 -77641.9866 6597.1811 0.0000 0.0000 16134.3986 -52478.3921 335.6358 -59.4736 -42.4798 240990.2116 ENERGY: 55 382.4143 1113.5007 908.1896 56.6383 -77640.8067 6578.9832 0.0000 0.0000 16124.5871 -52476.4936 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: 29.1, 0.217671/step Wall: 29.1, 0.217671/step, 0.0266042 hours remaining, 21024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 60 364.1859 1119.5003 915.1347 61.0468 -77710.5359 6506.3063 0.0000 0.0000 16267.0306 -52477.3313 338.3949 -69.0801 -63.5544 240990.2116 ENERGY: 61 362.9266 1104.1005 914.7818 63.3313 -77736.3885 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 -77765.7905 6508.1069 0.0000 0.0000 16300.6173 -52478.4454 339.0936 -221.3802 -202.7416 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 16227.5859 -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 33.0933 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 70 375.8960 1139.3012 923.9086 55.0828 -77598.6803 6508.3802 0.0000 0.0000 16118.2121 -52477.8995 335.2991 72.2625 84.5544 240990.2116 ENERGY: 71 373.9316 1175.5243 923.6876 56.7461 -77601.5177 6507.1367 0.0000 0.0000 16088.3219 -52476.1695 334.6773 118.4828 127.4816 240990.2116 ENERGY: 72 368.3321 1177.9426 921.6032 59.7693 -77625.5411 6505.7668 0.0000 0.0000 16114.6420 -52477.4851 335.2249 151.2445 155.4819 240990.2116 ENERGY: 73 373.9709 1144.6233 918.4848 62.7975 -77665.9366 6506.4996 0.0000 0.0000 16179.4317 -52480.1289 336.5726 161.2384 163.3644 240990.2116 ENERGY: 74 387.9675 1106.8168 915.7373 64.5202 -77713.3562 6510.7339 0.0000 0.0000 16245.7311 -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 16288.5203 -52482.2223 338.8420 124.3904 135.4510 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 -52481.3170 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 24.1871 36.4396 240990.2116 ENERGY: 79 360.3642 1181.0095 912.4009 61.1297 -77733.0987 6488.8558 0.0000 0.0000 16250.0519 -52479.2867 338.0417 -10.5291 -1.7790 240990.2116 TIMING: 80 CPU: 31.448, 0.117402/step Wall: 31.448, 0.117403/step, 0.013697 hours remaining, 21024 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 -77686.7047 6473.9131 0.0000 0.0000 16246.4230 -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 16240.5309 -52482.1521 337.8437 -40.5944 -30.5881 240990.2116 ENERGY: 82 345.8916 1141.1383 910.7603 64.2087 -77597.6832 6446.1512 0.0000 0.0000 16207.6007 -52481.9324 337.1586 -39.4440 -27.2920 240990.2116 ENERGY: 83 361.4232 1166.4831 910.1695 64.3293 -77567.3889 6434.0028 0.0000 0.0000 16152.2859 -52478.6952 336.0079 -35.7208 -23.5011 240990.2116 ENERGY: 84 384.3488 1177.1163 908.6416 63.4113 -77550.9614 6422.3094 0.0000 0.0000 16119.6120 -52475.5221 335.3282 -27.1224 -17.2085 240990.2116 ENERGY: 85 389.9491 1153.4708 906.2096 61.8402 -77549.1824 6409.5793 0.0000 0.0000 16151.6832 -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 -77580.6909 6382.0643 0.0000 0.0000 16295.8367 -52485.1251 338.9942 17.8942 29.5933 240990.2116 ENERGY: 88 364.6654 1132.2384 899.0670 60.6348 -77602.2916 6372.8646 0.0000 0.0000 16289.5263 -52483.2950 338.8629 15.3305 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 22.0631 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 16207.6554 -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 16256.5053 -52482.6813 338.1760 35.2634 41.2412 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 40.2314 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 37.3862 50.1394 240990.2116 ENERGY: 95 393.2111 1158.3765 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 -77586.7189 6422.5286 0.0000 0.0000 16188.4769 -52478.1901 336.7608 14.2797 22.5108 240990.2116 ENERGY: 97 392.0560 1108.3808 902.4610 65.0753 -77607.1880 6434.1154 0.0000 0.0000 16223.5908 -52481.5089 337.4913 -15.3697 -8.0637 240990.2116 ENERGY: 98 400.6824 1086.3940 904.3276 68.3806 -77626.2540 6443.3701 0.0000 0.0000 16240.1557 -52482.9436 337.8358 -57.4697 -47.2069 240990.2116 ENERGY: 99 408.0284 1103.1540 906.1156 70.5378 -77638.3332 6451.2853 0.0000 0.0000 16217.8072 -52481.4049 337.3709 -97.1733 -82.6806 240990.2116 Load balancing step 1 starting at 32.778791 in 0 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 2104 Info: Balancing from 0 = 1.02 to 84=1.86 dCurOverload=1.85693 max=3.46594 avg=1.86649 Info: Ignoring donor 0 because no computes Info: Ignoring donor 12 because no computes Info: Ignoring donor 2 because no computes Info: Ignoring donor 4 because no computes Info: Ignoring donor 56 because no computes Info: Ignoring donor 36 because no computes Info: Ignoring donor 16 because no computes Info: Refinement at overLoad=1.02 Info: min = 1.65794 processor 10 Info: max = 2.13801 processor 0 Info: total = 470.356 average = 1.86649 Info: Warning: Processor 0 has NO moveable computes. Info: Warning: Processor 2 has NO moveable computes. Info: Warning: Processor 4 has NO moveable computes. Info: Warning: Processor 12 has NO moveable computes. Info: Warning: Processor 16 has NO moveable computes. Info: Warning: Processor 36 has NO moveable computes. Info: Warning: Processor 40 has NO moveable computes. Info: Warning: Processor 56 has NO moveable computes. Info: Warning: Processor 72 has NO moveable computes. Info: Warning: Processor 88 has NO moveable computes. Info: Warning: Processor 156 has NO moveable computes. Info: Warning: Processor 160 has NO moveable computes. Info: Warning: Processor 204 has NO moveable computes. Info: Warning: Processor 248 has NO moveable computes. Info: Removing unused proxy 12 on Pe(47). Info: Removing unused proxy 54 on Pe(47). Info: Removing unused proxy 45 on Pe(125). Info: Removing unused proxy 52 on Pe(127). Info: Removing unused proxy 33 on Pe(183). Info: Removing unused proxy 28 on Pe(243). Info: Removing unused proxy 33 on Pe(3). Info: Removing unused proxy 17 on Pe(3). Info: Removing unused proxy 22 on Pe(11). Info: Removing unused proxy 25 on Pe(51). Info: Removing unused proxy 38 on Pe(71). Info: Removing unused proxy 25 on Pe(79). Info: Removing unused proxy 34 on Pe(115). Info: Removing unused proxy 21 on Pe(131). Info: Removing unused proxy 17 on Pe(135). Info: Removing unused proxy 40 on Pe(179). Info: Removing unused proxy 26 on Pe(179). Info: Removing unused proxy 42 on Pe(187). Info: Removing unused proxy 37 on Pe(195). Info: Removing unused proxy 6 on Pe(199). Info: Removing unused proxy 22 on Pe(214). Info: Removing unused proxy 20 on Pe(215). Info: Removing unused proxy 39 on Pe(219). Info: Removing unused proxy 44 on Pe(239). Info: Removing unused proxy 21 on Pe(251). Info: Removing unused proxy 25 on Pe(251). Info: Removing unused proxy 37 on Pe(251). Info: Removing unused proxy 38 on Pe(251). Info: Removing unused proxy 40 on Pe(251). Info: Removing unused proxy 41 on Pe(251). TIMING: 100 CPU: 33.6946, 0.112327/step Wall: 33.6946, 0.112327/step, 0.0124808 hours remaining, 21024 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 -77639.6393 6458.3864 0.0000 0.0000 16176.7828 -52479.2282 336.5175 -118.2227 -102.7768 240990.2116 ENERGY: 101 390.3782 1170.8959 908.0078 70.1539 -77628.5270 6463.3493 0.0000 0.0000 16146.8105 -52478.9314 335.8940 -120.7441 -108.6591 240990.2116 ENERGY: 102 390.1598 1162.7634 907.4942 67.6798 -77605.9101 6464.3259 0.0000 0.0000 16133.3722 -52480.1148 335.6145 -118.4225 -110.4664 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 -77539.5200 6452.8823 0.0000 0.0000 16100.7749 -52480.5476 334.9364 -123.4267 -112.8311 240990.2116 ENERGY: 105 418.1715 1124.8818 906.4506 56.9238 -77501.9863 6441.9509 0.0000 0.0000 16073.4521 -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 16044.3943 -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 16003.2964 -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 -77352.7915 6333.3760 0.0000 0.0000 16042.0033 -52479.6580 333.7138 -83.6153 -73.5985 240990.2116 ENERGY: 111 369.7257 1152.5013 905.6580 61.3239 -77353.0388 6309.9845 0.0000 0.0000 16073.2136 -52480.6319 334.3630 -69.8288 -59.0422 240990.2116 ENERGY: 112 366.9599 1164.5220 907.1502 61.8940 -77365.8191 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 16117.5980 -52478.2885 335.2863 -42.1854 -36.6226 240990.2116 ENERGY: 114 386.5697 1146.7218 905.2278 62.8819 -77411.7065 6268.8409 0.0000 0.0000 16162.6888 -52478.7758 336.2243 -33.8518 -31.1138 240990.2116 ENERGY: 115 378.0287 1124.5348 901.1812 63.9297 -77433.1210 6261.6426 0.0000 0.0000 16222.3867 -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 -52483.5366 338.2676 -47.0006 -39.5586 240990.2116 ENERGY: 117 365.7420 1143.7609 891.1431 66.6794 -77447.6930 6247.9541 0.0000 0.0000 16249.7780 -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 16201.3833 -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 16157.5724 -52477.7054 336.1179 -150.1809 -137.4705 240990.2116 TIMING: 120 CPU: 34.9184, 0.0611898/step Wall: 34.9184, 0.0611898/step, 0.00645893 hours remaining, 21024 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 1180.8451 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 -182.8333 -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 -183.9321 -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 -171.6147 -156.8210 240990.2116 ENERGY: 124 384.3770 1147.3990 904.2976 68.0359 -77268.8003 6240.9908 0.0000 0.0000 16046.3198 -52477.3802 333.8036 -138.3047 -126.1118 240990.2116 ENERGY: 125 377.2536 1136.2657 905.1206 69.6033 -77260.0834 6248.4002 0.0000 0.0000 16045.1300 -52478.3099 333.7788 -87.6862 -79.4322 240990.2116 ENERGY: 126 370.1747 1116.4586 905.0240 71.5605 -77262.3796 6254.3155 0.0000 0.0000 16064.0604 -52480.7859 334.1726 -34.6473 -28.9589 240990.2116 ENERGY: 127 374.9232 1108.5996 905.0172 73.4825 -77271.8352 6257.7625 0.0000 0.0000 16070.4102 -52481.6400 334.3047 6.8042 13.2256 240990.2116 ENERGY: 128 387.7811 1122.4290 905.8694 74.6649 -77282.6265 6258.8160 0.0000 0.0000 16052.9958 -52480.0703 333.9425 35.6664 44.3462 240990.2116 ENERGY: 129 393.4511 1145.2910 907.6788 74.5162 -77289.1947 6257.0568 0.0000 0.0000 16032.8167 -52478.3841 333.5227 57.1924 66.8433 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 -77288.2702 6252.0166 0.0000 0.0000 16032.7906 -52478.6824 333.5221 70.4172 79.6181 240990.2116 ENERGY: 131 373.8563 1149.9006 911.3046 70.6237 -77279.9621 6244.6804 0.0000 0.0000 16049.3128 -52480.2836 333.8658 67.3623 76.3263 240990.2116 ENERGY: 132 372.1116 1137.5783 911.4625 67.9504 -77267.3056 6236.9246 0.0000 0.0000 16060.2268 -52481.0515 334.0929 41.2553 51.7221 240990.2116 ENERGY: 133 379.0374 1136.9525 910.1800 65.3146 -77254.6056 6229.6939 0.0000 0.0000 16053.0508 -52480.3764 333.9436 -5.3033 7.8544 240990.2116 ENERGY: 134 382.8930 1153.0154 907.9342 63.0076 -77245.0461 6223.0386 0.0000 0.0000 16035.9460 -52479.2113 333.5878 -60.6318 -46.1279 240990.2116 ENERGY: 135 378.2728 1172.6783 905.6860 61.4504 -77239.2796 6217.3870 0.0000 0.0000 16025.1761 -52478.6289 333.3637 -112.9663 -100.1675 240990.2116 ENERGY: 136 372.4811 1175.0996 904.6113 61.0074 -77235.4601 6213.6074 0.0000 0.0000 16029.7690 -52478.8843 333.4593 -155.7200 -147.1268 240990.2116 ENERGY: 137 373.8480 1152.4110 905.4608 61.8584 -77231.0380 6211.6385 0.0000 0.0000 16045.9883 -52479.8331 333.7967 -187.4502 -182.3987 240990.2116 ENERGY: 138 379.8109 1121.4810 907.9229 64.0641 -77224.3396 6210.0656 0.0000 0.0000 16060.1612 -52480.8341 334.0915 -206.4379 -201.6953 240990.2116 ENERGY: 139 381.0781 1109.5249 910.6593 67.3459 -77215.5191 6207.5951 0.0000 0.0000 16058.3227 -52480.9931 334.0533 -209.5475 -202.1994 240990.2116 TIMING: 140 CPU: 36.1361, 0.0608853/step Wall: 36.1361, 0.0608853/step, 0.00608853 hours remaining, 21024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 140 374.9068 1125.4395 912.0816 70.6689 -77206.3574 6204.3606 0.0000 0.0000 16038.9673 -52479.9327 333.6506 -195.0888 -185.2423 240990.2116 ENERGY: 141 368.8372 1148.9801 911.1694 72.5098 -77198.9070 6201.0667 0.0000 0.0000 16017.8987 -52478.4450 333.2123 -166.8227 -156.9573 240990.2116 ENERGY: 142 370.3914 1151.1328 907.9695 71.9309 -77193.5510 6197.7063 0.0000 0.0000 16016.3434 -52478.0768 333.1800 -132.2593 -124.1572 240990.2116 ENERGY: 143 377.2257 1125.5157 903.7119 69.2987 -77188.3516 6194.2695 0.0000 0.0000 16038.6224 -52479.7076 333.6435 -96.9323 -88.7554 240990.2116 ENERGY: 144 380.8140 1097.1222 900.1394 65.9257 -77179.5083 6191.6727 0.0000 0.0000 16061.7562 -52482.0782 334.1247 -59.7183 -47.8796 240990.2116 ENERGY: 145 378.4061 1095.6875 898.4335 63.1949 -77162.6903 6190.8490 0.0000 0.0000 16053.3040 -52482.8152 333.9489 -17.3709 -0.9151 240990.2116 ENERGY: 146 376.8638 1121.6075 898.7195 61.9498 -77134.7555 6191.3618 0.0000 0.0000 16003.1740 -52481.0792 332.9060 29.2378 47.0324 240990.2116 ENERGY: 147 382.8582 1145.7270 900.3333 62.3050 -77095.8263 6191.1482 0.0000 0.0000 15934.7867 -52478.6679 331.4834 73.3093 88.3066 240990.2116 ENERGY: 148 393.1000 1143.6978 902.3949 63.6910 -77050.4286 6187.8895 0.0000 0.0000 15881.8570 -52477.7984 330.3823 107.7104 117.8054 240990.2116 ENERGY: 149 398.3394 1122.8259 904.1516 65.2070 -77006.9823 6180.9465 0.0000 0.0000 15856.5000 -52479.0120 329.8549 125.7314 132.9575 240990.2116 Info: Benchmark time: 252 CPUs 0.0608543 s/step 0.352166 days/ns 21024 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 -76974.5710 6172.4097 0.0000 0.0000 15842.9945 -52480.3477 329.5739 124.2930 131.7523 240990.2116 ENERGY: 151 389.6069 1130.0802 904.6694 66.7008 -76959.8450 6165.4049 0.0000 0.0000 15823.5865 -52479.7963 329.1702 102.1330 111.0895 240990.2116 ENERGY: 152 387.3080 1162.1924 903.2429 66.6913 -76964.1800 6161.0461 0.0000 0.0000 15805.8654 -52477.8339 328.8015 60.9468 69.7884 240990.2116 ENERGY: 153 386.5977 1176.6568 901.6016 66.1807 -76982.4482 6158.3047 0.0000 0.0000 15816.0212 -52477.0855 329.0128 5.9509 13.0199 240990.2116 ENERGY: 154 382.3049 1156.7564 900.9305 65.1308 -77004.0317 6155.8980 0.0000 0.0000 15863.9715 -52479.0396 330.0103 -53.7143 -47.2843 240990.2116 ENERGY: 155 375.1716 1118.3407 901.9644 63.7773 -77017.4326 6153.2678 0.0000 0.0000 15922.6396 -52482.2713 331.2307 -107.0192 -98.1016 240990.2116 ENERGY: 156 372.4201 1094.0922 904.6232 62.6321 -77015.5642 6150.0220 0.0000 0.0000 15948.0783 -52483.6964 331.7599 -143.4887 -130.3488 240990.2116 ENERGY: 157 378.1529 1102.4214 908.1665 62.1256 -76998.6218 6145.2082 0.0000 0.0000 15920.4911 -52482.0561 331.1860 -156.6306 -140.7758 240990.2116 ENERGY: 158 386.7474 1131.8989 911.6473 62.3172 -76972.2559 6138.4960 0.0000 0.0000 15862.0534 -52479.0957 329.9704 -143.1651 -128.7015 240990.2116 ENERGY: 159 388.8474 1156.0480 914.4443 63.0021 -76943.9916 6130.7674 0.0000 0.0000 15813.3598 -52477.5225 328.9574 -106.0439 -95.8101 240990.2116 TIMING: 160 CPU: 37.3547, 0.0609291/step Wall: 37.3547, 0.0609291/step, 0.00575442 hours remaining, 21024 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 916.5407 63.9694 -76920.6101 6122.9055 0.0000 0.0000 15796.7966 -52478.0750 328.6129 -55.5194 -49.4845 240990.2116 ENERGY: 161 374.0470 1149.5150 918.3703 65.1003 -76906.5950 6114.9963 0.0000 0.0000 15804.9640 -52479.6021 328.7828 -6.2346 -1.6077 240990.2116 ENERGY: 162 370.0997 1141.3069 920.4356 66.3067 -76903.0075 6108.2243 0.0000 0.0000 15816.0685 -52480.5658 329.0138 32.6521 39.1179 240990.2116 ENERGY: 163 368.8307 1147.4113 922.8554 67.4091 -76906.6748 6104.1867 0.0000 0.0000 15815.6512 -52480.3305 329.0051 60.2284 70.1816 240990.2116 ENERGY: 164 364.7324 1165.6751 925.1246 68.0713 -76910.7846 6101.9410 0.0000 0.0000 15805.5850 -52479.6553 328.7957 77.9547 90.5643 240990.2116 ENERGY: 165 358.0178 1182.6301 926.5003 67.9665 -76907.8995 6098.9173 0.0000 0.0000 15794.3753 -52479.4922 328.5625 84.5150 98.3787 240990.2116 ENERGY: 166 355.9637 1186.8156 926.5640 67.0366 -76894.1149 6093.6778 0.0000 0.0000 15784.2558 -52479.8014 328.3520 78.4778 92.7413 240990.2116 ENERGY: 167 363.4021 1179.2822 925.2653 65.4622 -76871.5842 6086.8846 0.0000 0.0000 15771.5765 -52479.7113 328.0882 62.0197 76.3379 240990.2116 ENERGY: 168 375.2132 1171.1375 922.6968 63.4666 -76847.5572 6079.1649 0.0000 0.0000 15756.8045 -52479.0737 327.7809 39.0833 52.7330 240990.2116 ENERGY: 169 381.5812 1171.8293 919.2173 61.4259 -76830.6327 6071.1131 0.0000 0.0000 15746.9716 -52478.4942 327.5764 12.0745 23.4976 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 170 379.1516 1179.4046 915.6924 60.1187 -76826.4485 6063.9858 0.0000 0.0000 15749.9372 -52478.1581 327.6381 -20.2805 -12.7281 240990.2116 ENERGY: 171 373.3626 1182.1860 913.1687 60.4384 -76835.8779 6057.9953 0.0000 0.0000 15770.5194 -52478.2074 328.0662 -63.5937 -59.8869 240990.2116 ENERGY: 172 370.1281 1170.9936 912.2312 62.6458 -76855.3008 6051.8830 0.0000 0.0000 15808.7026 -52478.7164 328.8605 -119.7794 -118.0604 240990.2116 ENERGY: 173 369.2006 1149.3894 912.7474 66.0093 -76879.1608 6045.2345 0.0000 0.0000 15856.6926 -52479.8871 329.8589 -181.9941 -178.5757 240990.2116 ENERGY: 174 367.4402 1132.3121 914.0313 69.1655 -76902.1010 6039.6922 0.0000 0.0000 15898.5054 -52480.9543 330.7287 -234.6573 -226.6334 240990.2116 ENERGY: 175 365.3735 1132.3478 915.2553 70.7597 -76920.9207 6036.1224 0.0000 0.0000 15920.2373 -52480.8247 331.1807 -265.2186 -252.7485 240990.2116 ENERGY: 176 366.4961 1144.5556 915.8550 70.0120 -76935.1799 6033.8504 0.0000 0.0000 15925.0342 -52479.3765 331.2805 -269.0418 -255.2590 240990.2116 ENERGY: 177 370.7601 1149.1160 915.7604 67.1824 -76946.5313 6032.2462 0.0000 0.0000 15933.3368 -52478.1296 331.4532 -246.5495 -235.0873 240990.2116 ENERGY: 178 373.0415 1134.8173 915.4390 63.6697 -76957.4060 6030.5569 0.0000 0.0000 15961.0652 -52478.8164 332.0301 -204.0353 -195.3035 240990.2116 ENERGY: 179 369.7472 1116.3364 915.4238 61.3444 -76970.0453 6027.7942 0.0000 0.0000 15998.6259 -52480.7734 332.8114 -151.3059 -143.4821 240990.2116 TIMING: 180 CPU: 38.577, 0.0611157/step Wall: 38.577, 0.0611157/step, 0.0054325 hours remaining, 21024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 180 363.9163 1119.8276 915.6639 61.4045 -76986.1840 6023.5513 0.0000 0.0000 16020.2028 -52481.6177 333.2603 -99.4865 -90.8867 240990.2116 ENERGY: 181 361.0527 1152.1588 915.5983 63.6881 -77006.3441 6018.8926 0.0000 0.0000 16014.5948 -52480.3589 333.1436 -55.4465 -46.5783 240990.2116 ENERGY: 182 361.6685 1192.4470 914.6905 66.9463 -77028.9991 6016.0864 0.0000 0.0000 15998.5963 -52478.5642 332.8108 -19.4165 -11.6579 240990.2116 ENERGY: 183 361.3455 1215.0503 912.9856 69.7030 -77050.5553 6016.8689 0.0000 0.0000 15996.1669 -52478.4351 332.7603 11.6772 18.4470 240990.2116 ENERGY: 184 357.9244 1213.8907 911.5371 71.0391 -77066.3243 6021.9831 0.0000 0.0000 16009.9744 -52479.9754 333.0475 41.0441 48.7453 240990.2116 ENERGY: 185 354.9524 1202.1096 911.9250 70.8395 -77073.1014 6031.7316 0.0000 0.0000 16020.3411 -52481.2022 333.2632 70.4304 81.2771 240990.2116 ENERGY: 186 356.0980 1193.5239 914.9729 69.5392 -77071.4958 6045.6835 0.0000 0.0000 16010.9834 -52480.6949 333.0685 101.0228 114.9905 240990.2116 ENERGY: 187 358.9044 1188.7024 920.1217 67.8151 -77066.0026 6062.4361 0.0000 0.0000 15988.8677 -52479.1553 332.6084 133.2223 147.9331 240990.2116 ENERGY: 188 358.0004 1179.9501 925.8148 66.3853 -77062.6024 6079.1601 0.0000 0.0000 15974.7063 -52478.5854 332.3138 162.5811 175.6048 240990.2116 ENERGY: 189 353.8468 1167.2168 930.0914 65.7368 -77065.0199 6092.1860 0.0000 0.0000 15976.1936 -52479.7484 332.3448 178.6890 189.2247 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 190 353.6212 1161.7451 931.1085 65.8598 -77072.2818 6099.8287 0.0000 0.0000 15979.3101 -52480.8084 332.4096 172.4726 181.7913 240990.2116 ENERGY: 191 361.4166 1169.2998 927.7942 66.3022 -77079.1772 6102.7426 0.0000 0.0000 15971.5783 -52480.0435 332.2488 144.6612 153.5489 240990.2116 ENERGY: 192 371.1870 1177.4995 920.6038 66.5639 -77079.7402 6102.2731 0.0000 0.0000 15962.9750 -52478.6379 332.0698 103.5161 111.6076 240990.2116 ENERGY: 193 373.5378 1169.7110 911.7112 66.5020 -77071.6837 6100.2199 0.0000 0.0000 15971.0943 -52478.9077 332.2387 58.1540 65.5273 240990.2116 ENERGY: 194 368.2436 1148.3409 904.1575 66.3840 -77058.2680 6098.5947 0.0000 0.0000 15991.7048 -52480.8425 332.6674 13.3002 21.6098 240990.2116 ENERGY: 195 365.0144 1134.9833 900.3673 66.5103 -77046.9960 6099.2585 0.0000 0.0000 15998.9653 -52481.8970 332.8185 -28.5098 -17.7573 240990.2116 ENERGY: 196 370.4652 1144.2017 901.0111 66.8101 -77046.0338 6103.8109 0.0000 0.0000 15979.4953 -52480.2395 332.4135 -60.6778 -48.0768 240990.2116 ENERGY: 197 379.4611 1163.4586 904.9242 66.8513 -77060.5348 6112.8114 0.0000 0.0000 15955.4054 -52477.6227 331.9123 -73.5685 -61.5419 240990.2116 ENERGY: 198 383.6359 1166.1435 909.8711 66.1996 -77089.9973 6124.9970 0.0000 0.0000 15961.9834 -52477.1667 332.0492 -63.1165 -53.8706 240990.2116 ENERGY: 199 384.4051 1142.3635 913.5887 64.8132 -77128.7297 6137.6904 0.0000 0.0000 16006.4448 -52479.4241 332.9741 -38.1285 -31.6647 240990.2116 TIMING: 200 CPU: 39.7999, 0.061148/step Wall: 39.7999, 0.061148/step, 0.00509567 hours remaining, 21024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 200 390.1993 1111.1032 914.6514 63.2268 -77168.7029 6148.2477 0.0000 0.0000 16059.3930 -52481.8815 334.0755 -14.6263 -8.9107 240990.2116 ENERGY: 201 400.9377 1101.3188 912.9915 62.3041 -77202.4115 6155.2727 0.0000 0.0000 16087.3801 -52482.2066 334.6577 -2.2878 5.0444 240990.2116 ENERGY: 202 403.2702 1123.9634 909.8636 62.6889 -77224.3415 6158.4257 0.0000 0.0000 16085.3481 -52480.7817 334.6155 1.8043 11.7832 240990.2116 ENERGY: 203 386.6003 1163.6890 907.1384 64.4397 -77231.8270 6157.5540 0.0000 0.0000 16072.7133 -52479.6924 334.3526 5.7456 16.9813 240990.2116 ENERGY: 204 359.5317 1195.7300 906.3948 67.0150 -77225.6742 6152.3656 0.0000 0.0000 16064.5849 -52480.0522 334.1835 9.8482 20.7859 240990.2116 ENERGY: 205 343.0066 1207.9902 908.2054 69.4964 -77209.6398 6143.1578 0.0000 0.0000 16057.0261 -52480.7572 334.0263 9.6298 19.9204 240990.2116 ENERGY: 206 347.1009 1206.0258 911.7567 71.0242 -77189.2791 6132.0129 0.0000 0.0000 16040.9904 -52480.3682 333.6927 7.1338 17.5746 240990.2116 ENERGY: 207 360.6413 1200.5082 915.2520 71.2842 -77169.6835 6121.6661 0.0000 0.0000 16021.0898 -52479.2420 333.2787 14.4890 25.3871 240990.2116 ENERGY: 208 366.0273 1196.7460 916.9451 70.6640 -77153.6777 6113.2513 0.0000 0.0000 16011.0483 -52478.9958 333.0698 41.3492 52.5945 240990.2116 ENERGY: 209 359.3569 1195.8679 916.0516 69.9177 -77141.2714 6106.2756 0.0000 0.0000 16013.9592 -52479.8426 333.1304 84.8240 96.2628 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 210 351.2649 1197.7757 913.1177 69.6664 -77130.6319 6099.5611 0.0000 0.0000 16018.7986 -52480.4475 333.2311 130.6877 142.6749 240990.2116 ENERGY: 211 350.9441 1199.8596 909.5628 70.1596 -77119.6595 6091.7304 0.0000 0.0000 16017.4061 -52479.9969 333.2021 164.8532 177.4140 240990.2116 ENERGY: 212 356.3213 1197.6604 906.6455 71.2355 -77107.7636 6081.5596 0.0000 0.0000 16014.9966 -52479.3447 333.1520 179.5173 191.8288 240990.2116 ENERGY: 213 361.0867 1190.6836 904.7111 72.2670 -77096.8595 6069.0245 0.0000 0.0000 16019.6235 -52479.4631 333.2482 170.5053 181.6373 240990.2116 ENERGY: 214 364.5247 1185.5841 903.2880 72.3373 -77090.9723 6055.6255 0.0000 0.0000 16029.7701 -52479.8427 333.4593 133.9673 143.7683 240990.2116 ENERGY: 215 368.9878 1189.6600 901.7420 70.8692 -77094.6960 6043.4649 0.0000 0.0000 16040.6024 -52479.3697 333.6846 69.9579 78.2215 240990.2116 ENERGY: 216 371.7169 1200.0162 899.8310 68.1835 -77110.8913 6034.2648 0.0000 0.0000 16058.6174 -52478.2614 334.0594 -13.7383 -6.9870 240990.2116 ENERGY: 217 367.0691 1203.2234 897.7709 65.3888 -77138.3153 6028.5361 0.0000 0.0000 16098.0276 -52478.2994 334.8792 -102.7514 -97.3139 240990.2116 ENERGY: 218 357.3549 1189.9258 896.0397 63.7737 -77170.5267 6025.9402 0.0000 0.0000 16157.1785 -52480.3140 336.1097 -184.4034 -179.2250 240990.2116 ENERGY: 219 354.1566 1166.8922 895.1781 64.1849 -77197.4044 6026.1623 0.0000 0.0000 16208.1884 -52482.6419 337.1708 -251.1277 -244.0521 240990.2116 TIMING: 220 CPU: 41.027, 0.0613552/step Wall: 41.027, 0.0613552/step, 0.00477207 hours remaining, 21024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 220 364.3952 1151.4295 895.5503 66.6403 -77209.6720 6029.6018 0.0000 0.0000 16219.0600 -52482.9950 337.3970 -295.6528 -284.8321 240990.2116 ENERGY: 221 379.5945 1153.9485 897.0372 70.2286 -77203.4273 6036.6500 0.0000 0.0000 16184.9549 -52481.0135 336.6875 -308.7751 -294.0604 240990.2116 ENERGY: 222 385.5476 1166.9605 899.0069 73.4809 -77182.4096 6046.0927 0.0000 0.0000 16132.5364 -52478.7847 335.5971 -286.4315 -270.0512 240990.2116 ENERGY: 223 380.9796 1173.7604 900.7119 75.2184 -77156.9881 6055.5818 0.0000 0.0000 16092.5966 -52478.1394 334.7662 -238.4553 -223.4759 240990.2116 ENERGY: 224 378.9530 1167.4383 901.6563 75.2261 -77140.5149 6063.0247 0.0000 0.0000 16075.6868 -52478.5297 334.4145 -186.1843 -174.6771 240990.2116 ENERGY: 225 388.2175 1155.8900 901.7247 74.1261 -77143.8608 6067.3823 0.0000 0.0000 16078.0534 -52478.4667 334.4637 -149.6484 -141.2089 240990.2116 ENERGY: 226 400.8997 1148.0954 901.2496 72.7006 -77170.3981 6069.5181 0.0000 0.0000 16099.7710 -52478.1635 334.9155 -133.8989 -127.8557 240990.2116 ENERGY: 227 404.3100 1143.6537 900.9613 71.4469 -77214.0604 6071.3758 0.0000 0.0000 16143.3818 -52478.9310 335.8227 -134.5961 -129.7764 240990.2116 ENERGY: 228 399.7168 1138.2488 901.5627 70.6160 -77262.6441 6073.7992 0.0000 0.0000 16197.9393 -52480.7613 336.9576 -148.9116 -143.9994 240990.2116 ENERGY: 229 400.4991 1132.2493 903.1850 70.3375 -77303.9394 6076.4655 0.0000 0.0000 16239.3090 -52481.8939 337.8182 -177.5005 -170.6678 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 230 411.6464 1128.8472 905.3575 70.6021 -77330.7929 6080.0491 0.0000 0.0000 16253.2439 -52481.0465 338.1081 -212.9877 -203.3335 240990.2116 ENERGY: 231 420.1824 1127.0990 907.4908 71.2411 -77343.0345 6086.3514 0.0000 0.0000 16251.2134 -52479.4564 338.0659 -238.9469 -226.9748 240990.2116 ENERGY: 232 411.8106 1123.6946 909.3803 72.0694 -77346.3680 6096.4226 0.0000 0.0000 16253.5251 -52479.4655 338.1140 -242.9721 -229.9027 240990.2116 ENERGY: 233 391.6492 1121.0630 911.3492 73.0066 -77349.0893 6110.4576 0.0000 0.0000 16260.7165 -52480.8472 338.2636 -226.1417 -213.2292 240990.2116 ENERGY: 234 379.5498 1125.7068 913.8358 73.8386 -77358.3064 6128.2519 0.0000 0.0000 16255.8248 -52481.2987 338.1618 -199.1003 -187.1660 240990.2116 ENERGY: 235 385.2698 1138.2127 916.7664 73.9768 -77377.2259 6149.5418 0.0000 0.0000 16233.5133 -52479.9451 337.6977 -168.3686 -158.2135 240990.2116 ENERGY: 236 396.9223 1151.0228 919.4487 72.8390 -77404.3874 6173.7754 0.0000 0.0000 16211.8854 -52478.4939 337.2478 -131.2804 -123.0341 240990.2116 ENERGY: 237 397.7068 1156.5477 921.0546 70.4807 -77434.9938 6199.9854 0.0000 0.0000 16210.4349 -52478.7838 337.2176 -83.1564 -75.7702 240990.2116 ENERGY: 238 387.5030 1152.7591 921.1039 67.6410 -77462.8756 6227.3293 0.0000 0.0000 16226.2455 -52480.2938 337.5465 -24.3494 -16.6248 240990.2116 ENERGY: 239 380.8452 1141.6776 919.6314 65.2365 -77482.3772 6254.7879 0.0000 0.0000 16238.7726 -52481.4261 337.8071 39.0437 48.1147 240990.2116 TIMING: 240 CPU: 42.2592, 0.0616085/step Wall: 42.2592, 0.0616085/step, 0.0044495 hours remaining, 21024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 240 386.1124 1129.3814 917.1605 63.9321 -77489.6836 6280.6114 0.0000 0.0000 16230.9438 -52481.5420 337.6442 101.3184 112.9310 240990.2116 ENERGY: 241 395.5109 1125.3818 914.6455 63.9919 -77484.1465 6303.1635 0.0000 0.0000 16200.5857 -52480.8673 337.0127 162.6840 177.1549 240990.2116 ENERGY: 242 398.1037 1133.6869 913.1337 65.2538 -77469.4795 6321.3298 0.0000 0.0000 16158.1544 -52479.8172 336.1300 224.1706 239.8541 240990.2116 ENERGY: 243 394.8724 1147.3583 913.0192 67.1773 -77454.1805 6334.3074 0.0000 0.0000 16118.4234 -52479.0225 335.3035 279.2196 293.6265 240990.2116 ENERGY: 244 394.1430 1158.4268 913.7205 69.0099 -77449.2684 6342.8226 0.0000 0.0000 16092.4384 -52478.7072 334.7630 318.5440 330.3997 240990.2116 ENERGY: 245 396.6699 1168.3932 914.2736 70.1197 -77463.9988 6350.2919 0.0000 0.0000 16085.8109 -52478.4396 334.6251 341.8359 351.1748 240990.2116 ENERGY: 246 394.5063 1181.4188 914.0527 70.3414 -77501.6997 6360.2836 0.0000 0.0000 16102.7859 -52478.3109 334.9782 355.8579 362.8830 240990.2116 ENERGY: 247 385.1864 1192.3187 912.8969 70.0080 -77557.7238 6373.5197 0.0000 0.0000 16144.8279 -52478.9663 335.8528 364.3948 368.7593 240990.2116 ENERGY: 248 378.3225 1190.9215 910.8859 69.5844 -77620.8914 6387.9337 0.0000 0.0000 16202.8654 -52480.3781 337.0601 363.7085 365.7623 240990.2116 ENERGY: 249 382.7667 1175.0629 908.4560 69.2488 -77676.4573 6401.0596 0.0000 0.0000 16258.2550 -52481.6084 338.2124 350.9968 353.5901 240990.2116 Info: Benchmark time: 252 CPUs 0.0614892 s/step 0.35584 days/ns 21024 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 250 392.4082 1153.2634 906.6087 68.8107 -77710.0445 6412.6108 0.0000 0.0000 16294.0506 -52482.2921 338.9570 335.8130 342.3524 240990.2116 ENERGY: 251 392.8454 1137.8401 906.4049 67.9794 -77712.1807 6423.9658 0.0000 0.0000 16300.3643 -52482.7808 339.0883 332.8594 345.7981 240990.2116 ENERGY: 252 381.7603 1137.2141 908.1271 66.7341 -77682.6957 6435.2650 0.0000 0.0000 16270.7834 -52482.8117 338.4730 346.4591 365.0303 240990.2116 ENERGY: 253 373.9126 1149.0621 910.9758 65.4554 -77631.7695 6444.0874 0.0000 0.0000 16207.0116 -52481.2645 337.1464 364.0026 384.1866 240990.2116 ENERGY: 254 381.3253 1159.0182 913.4871 64.6365 -77576.4074 6447.3902 0.0000 0.0000 16132.2216 -52478.3286 335.5905 367.5169 384.5698 240990.2116 ENERGY: 255 395.2172 1152.9580 914.3718 64.4820 -77533.8866 6444.1925 0.0000 0.0000 16086.1899 -52476.4753 334.6330 348.5131 360.4141 240990.2116 ENERGY: 256 396.1368 1134.0151 913.2370 64.8208 -77515.0749 6435.9582 0.0000 0.0000 16093.2776 -52477.6294 334.7804 311.8281 319.7685 240990.2116 ENERGY: 257 380.2884 1122.0124 910.6423 65.2935 -77521.4697 6425.4282 0.0000 0.0000 16137.2272 -52480.5777 335.6947 265.6745 272.5720 240990.2116 ENERGY: 258 366.4596 1131.4702 907.6930 65.5309 -77546.0053 6414.7415 0.0000 0.0000 16178.0545 -52482.0556 336.5440 216.6458 223.8111 240990.2116 ENERGY: 259 373.3053 1153.9632 905.5709 65.2828 -77577.0758 6403.5719 0.0000 0.0000 16194.5628 -52480.8188 336.8874 170.0040 177.1065 240990.2116 TIMING: 260 CPU: 43.4963, 0.0618518/step Wall: 43.4963, 0.0618519/step, 0.00412346 hours remaining, 21024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 260 396.4449 1166.8496 905.0167 64.5095 -77602.9763 6389.3036 0.0000 0.0000 16201.9605 -52478.8914 337.0413 134.6310 141.3065 240990.2116 ENERGY: 261 414.5922 1157.2688 905.9274 63.4171 -77615.5018 6369.8363 0.0000 0.0000 16225.5386 -52478.9213 337.5318 121.2890 128.6484 240990.2116 ENERGY: 262 415.2957 1134.4707 907.4551 62.5179 -77612.1614 6346.5400 0.0000 0.0000 16264.8592 -52481.0227 338.3497 135.4759 145.1981 240990.2116 ENERGY: 263 406.5929 1120.2275 908.6811 62.4610 -77595.9044 6323.0481 0.0000 0.0000 16292.1801 -52482.7136 338.9181 170.8798 183.6187 240990.2116 ENERGY: 264 402.1951 1129.0232 909.1118 63.5056 -77573.1025 6302.2010 0.0000 0.0000 16285.1387 -52481.9271 338.7716 212.8803 227.3003 240990.2116 ENERGY: 265 403.0050 1155.3104 908.6466 65.2798 -77550.8458 6284.9574 0.0000 0.0000 16254.1267 -52479.5200 338.1265 248.4277 261.7540 240990.2116 ENERGY: 266 399.3746 1179.5922 907.5329 67.1706 -77534.5810 6271.1263 0.0000 0.0000 16231.6330 -52478.1514 337.6586 269.9905 280.5438 240990.2116 ENERGY: 267 387.6895 1188.0670 906.2445 68.7370 -77526.9454 6260.6455 0.0000 0.0000 16236.5705 -52478.9914 337.7613 274.3376 282.5634 240990.2116 ENERGY: 268 375.8781 1183.2623 905.0465 69.7291 -77527.0104 6254.0716 0.0000 0.0000 16258.5121 -52480.5107 338.2177 262.3661 270.1495 240990.2116 ENERGY: 269 370.9475 1175.4302 903.6980 69.9793 -77530.4797 6252.2130 0.0000 0.0000 16277.2675 -52480.9443 338.6079 242.3595 250.9102 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 270 369.0702 1170.0439 901.7098 69.3817 -77531.1774 6255.0310 0.0000 0.0000 16285.1887 -52480.7522 338.7726 226.4750 235.9715 240990.2116 ENERGY: 271 363.9573 1166.8589 898.8980 67.9991 -77523.2026 6260.6841 0.0000 0.0000 16283.8211 -52480.9841 338.7442 221.8286 232.7279 240990.2116 ENERGY: 272 359.6804 1164.1833 895.6759 66.2523 -77504.1219 6265.8809 0.0000 0.0000 16271.2027 -52481.2465 338.4817 226.0800 237.8330 240990.2116 ENERGY: 273 366.2862 1159.0082 892.8990 64.9447 -77476.7762 6267.6928 0.0000 0.0000 16245.3151 -52480.6302 337.9432 229.3064 240.9113 240990.2116 ENERGY: 274 383.4293 1148.8265 891.5657 64.9571 -77448.2510 6265.5878 0.0000 0.0000 16214.3412 -52479.5433 337.2988 223.9467 234.6882 240990.2116 ENERGY: 275 396.7253 1137.1898 892.3771 66.7208 -77426.2762 6261.3575 0.0000 0.0000 16192.8691 -52479.0367 336.8522 210.4923 220.5911 240990.2116 ENERGY: 276 394.1921 1131.8306 895.2590 69.8566 -77415.8968 6257.5400 0.0000 0.0000 16187.6736 -52479.5450 336.7441 193.5739 203.5159 240990.2116 ENERGY: 277 381.4528 1135.2273 899.4082 73.3745 -77417.3329 6256.3426 0.0000 0.0000 16190.9889 -52480.5386 336.8131 176.2886 185.7633 240990.2116 ENERGY: 278 374.6595 1142.6288 903.8407 76.2354 -77425.8692 6259.1904 0.0000 0.0000 16188.3095 -52481.0049 336.7573 159.7814 168.9721 240990.2116 ENERGY: 279 380.0420 1147.8124 907.9296 77.7134 -77433.5635 6266.1029 0.0000 0.0000 16173.5548 -52480.4084 336.4504 150.5362 160.0598 240990.2116 TIMING: 280 CPU: 44.7244, 0.0614054/step Wall: 44.7244, 0.0614053/step, 0.00375255 hours remaining, 21024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 280 387.9077 1145.7755 911.5331 77.4882 -77433.0158 6275.7960 0.0000 0.0000 16154.8740 -52479.6413 336.0618 160.1410 170.5081 240990.2116 ENERGY: 281 388.4038 1135.0063 914.6246 75.6560 -77421.6261 6286.2581 0.0000 0.0000 16141.8589 -52479.8183 335.7910 194.9574 206.1253 240990.2116 ENERGY: 282 385.0197 1121.7307 916.9237 72.6235 -77403.5097 6295.1647 0.0000 0.0000 16131.5541 -52480.4932 335.5767 247.5548 258.7002 240990.2116 ENERGY: 283 386.8725 1116.7656 918.0516 68.9347 -77386.9524 6300.7158 0.0000 0.0000 16115.4050 -52480.2071 335.2407 301.0440 311.2785 240990.2116 ENERGY: 284 393.0048 1124.0498 917.9776 65.1937 -77379.6988 6302.8260 0.0000 0.0000 16097.8384 -52478.8086 334.8753 342.1275 350.7667 240990.2116 ENERGY: 285 392.5181 1136.4118 917.1486 62.0421 -77385.4348 6302.6262 0.0000 0.0000 16096.5228 -52478.1651 334.8479 365.3555 372.4061 240990.2116 ENERGY: 286 380.6794 1146.6311 916.0410 60.0723 -77402.7045 6301.2147 0.0000 0.0000 16118.5510 -52479.5151 335.3062 367.7908 374.4905 240990.2116 ENERGY: 287 368.0528 1156.6753 914.8186 59.6078 -77425.3870 6298.8316 0.0000 0.0000 16146.1260 -52481.2748 335.8798 347.0393 354.5851 240990.2116 ENERGY: 288 368.6682 1170.4788 913.4721 60.4970 -77444.8820 6294.6689 0.0000 0.0000 16155.7185 -52481.3784 336.0793 303.7576 312.8112 240990.2116 ENERGY: 289 382.3207 1183.7275 912.0146 62.1659 -77452.8957 6287.4958 0.0000 0.0000 16145.0510 -52480.1203 335.8574 248.0482 258.1417 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 290 395.0409 1188.8292 910.5085 63.8923 -77445.1775 6277.2733 0.0000 0.0000 16130.1857 -52479.4475 335.5482 196.0519 207.0539 240990.2116 ENERGY: 291 396.9257 1186.0735 909.0537 65.1452 -77424.0985 6265.7872 0.0000 0.0000 16121.2045 -52479.9086 335.3614 161.1815 173.4393 240990.2116 ENERGY: 292 393.1259 1182.1625 907.7914 65.8528 -77398.0104 6254.7023 0.0000 0.0000 16114.2027 -52480.1730 335.2157 145.3811 158.3920 240990.2116 ENERGY: 293 394.7254 1179.9765 906.7948 66.3631 -77378.0363 6244.0192 0.0000 0.0000 16106.6659 -52479.4914 335.0589 138.7017 150.7137 240990.2116 ENERGY: 294 404.1684 1177.0371 905.8794 67.0982 -77373.5810 6233.0323 0.0000 0.0000 16107.6111 -52478.7544 335.0786 127.8509 137.5027 240990.2116 ENERGY: 295 414.6682 1173.0477 904.6222 68.2685 -77388.2939 6221.7149 0.0000 0.0000 16126.9791 -52478.9933 335.4815 103.5044 110.9622 240990.2116 ENERGY: 296 420.6541 1171.2197 902.8575 69.8432 -77417.7545 6210.6120 0.0000 0.0000 16162.5922 -52479.9758 336.2223 62.6455 69.0308 240990.2116 ENERGY: 297 422.3542 1173.5638 901.1182 71.6351 -77451.3297 6200.4520 0.0000 0.0000 16201.1663 -52481.0402 337.0248 8.0707 14.8981 240990.2116 ENERGY: 298 420.3011 1181.0344 900.3075 73.3764 -77476.6697 6192.6014 0.0000 0.0000 16227.3055 -52481.7433 337.5685 -49.7839 -41.0457 240990.2116 ENERGY: 299 412.0141 1194.7438 900.8798 74.7646 -77484.2986 6188.8721 0.0000 0.0000 16231.2029 -52481.8214 337.6496 -94.5748 -83.2175 240990.2116 TIMING: 300 CPU: 45.9567, 0.0616175/step Wall: 45.9567, 0.0616175/step, 0.00342319 hours remaining, 21024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 300 397.8869 1211.5368 902.3559 75.4545 -77471.0570 6190.5235 0.0000 0.0000 16211.9141 -52481.3853 337.2484 -112.5488 -98.7650 240990.2116 ENERGY: 301 385.9458 1222.5927 903.6834 75.1186 -77440.9467 6197.8573 0.0000 0.0000 16174.9437 -52480.8052 336.4793 -98.6852 -83.9845 240990.2116 ENERGY: 302 384.8866 1221.1189 904.1494 73.6892 -77402.7021 6210.1321 0.0000 0.0000 16128.7549 -52479.9711 335.5184 -57.7119 -43.6459 240990.2116 ENERGY: 303 392.8252 1208.0025 903.9184 71.5584 -77366.3589 6225.0074 0.0000 0.0000 16086.1972 -52478.8498 334.6331 0.4339 12.7509 240990.2116 ENERGY: 304 397.9144 1189.7881 903.7626 69.4402 -77341.0747 6239.2088 0.0000 0.0000 16062.5511 -52478.4095 334.1412 63.2758 73.4735 240990.2116 ENERGY: 305 392.4037 1175.5287 904.3022 67.9748 -77333.4401 6250.5818 0.0000 0.0000 16063.5166 -52479.1322 334.1613 117.3188 125.9339 240990.2116 ENERGY: 306 382.4560 1172.5563 905.4334 67.4204 -77346.0005 6258.3209 0.0000 0.0000 16079.8572 -52479.9564 334.5012 149.2991 157.1603 240990.2116 ENERGY: 307 379.8002 1179.2688 906.5419 67.5886 -77375.9255 6261.6978 0.0000 0.0000 16101.2736 -52479.7546 334.9468 151.2841 158.6479 240990.2116 ENERGY: 308 385.8391 1183.9121 907.0808 67.9321 -77414.8461 6260.7290 0.0000 0.0000 16130.1254 -52479.2276 335.5469 127.3363 134.2268 240990.2116 ENERGY: 309 390.2369 1176.0701 906.8566 67.7784 -77450.9689 6257.1956 0.0000 0.0000 16173.1103 -52479.7210 336.4411 93.0861 100.3402 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 310 385.9743 1158.5751 906.0038 66.7758 -77474.3606 6252.8085 0.0000 0.0000 16222.8096 -52481.4134 337.4750 63.8071 72.6066 240990.2116 ENERGY: 311 379.3353 1144.4959 904.8230 65.2959 -77480.9055 6248.3290 0.0000 0.0000 16255.7975 -52482.8288 338.1612 46.3334 56.8208 240990.2116 ENERGY: 312 381.0155 1143.7196 903.7975 64.2782 -77472.6020 6244.9083 0.0000 0.0000 16252.3703 -52482.5126 338.0899 40.3035 52.3644 240990.2116 ENERGY: 313 391.6963 1153.2244 903.4344 64.4825 -77454.9252 6244.1472 0.0000 0.0000 16217.3840 -52480.5565 337.3621 46.8892 59.3737 240990.2116 ENERGY: 314 402.2324 1159.2080 903.8382 65.9006 -77434.8652 6246.6987 0.0000 0.0000 16178.2721 -52478.7152 336.5485 66.2880 78.0430 240990.2116 ENERGY: 315 406.5280 1149.5006 904.5604 67.9923 -77419.5320 6251.8682 0.0000 0.0000 16160.4945 -52478.5880 336.1787 92.8186 103.2165 240990.2116 ENERGY: 316 407.8011 1126.9528 904.8607 70.4021 -77414.3784 6258.2890 0.0000 0.0000 16166.1752 -52479.8973 336.2969 114.5377 124.0584 240990.2116 ENERGY: 317 410.4771 1109.6235 904.2283 73.2841 -77421.7726 6265.2265 0.0000 0.0000 16178.0665 -52480.8666 336.5442 121.8649 131.6930 240990.2116 ENERGY: 318 411.4279 1112.6362 902.7318 76.9680 -77440.3336 6273.2399 0.0000 0.0000 16182.7985 -52480.5312 336.6427 116.1085 126.6156 240990.2116 ENERGY: 319 404.7864 1131.7666 900.7400 81.4069 -77465.4694 6283.2425 0.0000 0.0000 16183.6429 -52479.8842 336.6602 105.9903 116.1891 240990.2116 TIMING: 320 CPU: 47.1913, 0.0617316/step Wall: 47.1913, 0.0617317/step, 0.00308658 hours remaining, 21024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 320 393.8648 1149.7439 898.6855 85.8535 -77491.2731 6294.8227 0.0000 0.0000 16188.1360 -52480.1667 336.7537 96.6639 105.3056 240990.2116 ENERGY: 321 391.3024 1155.3594 897.2688 89.0165 -77512.2321 6305.6871 0.0000 0.0000 16192.6385 -52480.9593 336.8474 86.0579 93.1291 240990.2116 ENERGY: 322 403.8265 1151.2687 897.3290 89.7138 -77524.3579 6313.8821 0.0000 0.0000 16187.3130 -52481.0248 336.7366 73.3559 80.0487 240990.2116 ENERGY: 323 421.5186 1145.9295 899.2249 87.4993 -77525.7772 6319.6553 0.0000 0.0000 16171.5869 -52480.3628 336.4094 65.0394 72.9563 240990.2116 ENERGY: 324 428.1542 1144.7045 902.3289 82.6950 -77517.0107 6324.4843 0.0000 0.0000 16154.6391 -52480.0047 336.0569 69.3665 79.1841 240990.2116 ENERGY: 325 419.9292 1148.2521 905.1851 76.1350 -77500.8009 6328.5485 0.0000 0.0000 16142.6246 -52480.1264 335.8070 84.3254 95.5329 240990.2116 ENERGY: 326 407.3243 1153.1116 906.3810 69.1216 -77481.4133 6330.1246 0.0000 0.0000 16135.3213 -52480.0288 335.6550 96.3490 108.1594 240990.2116 ENERGY: 327 399.5051 1152.8343 905.5706 63.2533 -77463.2389 6328.0064 0.0000 0.0000 16134.4150 -52479.6543 335.6362 93.6831 105.3783 240990.2116 ENERGY: 328 394.9946 1143.5956 903.6453 59.7775 -77449.2271 6323.2124 0.0000 0.0000 16144.1066 -52479.8951 335.8378 74.9318 86.3953 240990.2116 ENERGY: 329 390.1852 1130.2281 901.7378 59.0097 -77439.9398 6317.6889 0.0000 0.0000 16160.0390 -52481.0512 336.1692 44.7100 56.1941 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 330 389.6693 1123.1618 900.2731 60.3764 -77433.9775 6312.4450 0.0000 0.0000 16165.9938 -52482.0581 336.2931 6.4915 17.9730 240990.2116 ENERGY: 331 400.8046 1128.2439 899.0110 62.8539 -77429.0177 6307.8033 0.0000 0.0000 16148.7070 -52481.5941 335.9335 -35.8829 -25.0885 240990.2116 ENERGY: 332 419.7647 1141.8530 897.4577 65.3016 -77422.4895 6303.2583 0.0000 0.0000 16114.9623 -52479.8918 335.2315 -75.0551 -65.6778 240990.2116 ENERGY: 333 431.1002 1155.4260 895.0751 66.6367 -77412.2558 6297.2898 0.0000 0.0000 16088.0011 -52478.7269 334.6707 -101.7520 -93.4696 240990.2116 ENERGY: 334 425.4728 1162.3150 891.4508 66.1692 -77397.7350 6289.2165 0.0000 0.0000 16083.8454 -52479.2653 334.5842 -108.4433 -100.6114 240990.2116 ENERGY: 335 412.6443 1161.7992 886.5605 64.1215 -77380.9226 6280.2225 0.0000 0.0000 16094.9106 -52480.6640 334.8144 -95.9077 -87.5020 240990.2116 ENERGY: 336 410.0274 1158.4540 880.8382 61.7493 -77365.2916 6271.2313 0.0000 0.0000 16101.9527 -52481.0386 334.9609 -71.5668 -61.8902 240990.2116 ENERGY: 337 420.8533 1156.7246 875.0709 60.6790 -77353.9111 6261.3420 0.0000 0.0000 16099.1918 -52480.0494 334.9034 -42.5613 -31.5369 240990.2116 ENERGY: 338 431.4338 1156.6207 870.2694 61.9365 -77348.1731 6249.0452 0.0000 0.0000 16099.7120 -52479.1556 334.9143 -11.1050 0.4340 240990.2116 ENERGY: 339 430.3224 1156.4415 867.2292 65.4232 -77348.0317 6233.6019 0.0000 0.0000 16115.2792 -52479.7343 335.2381 19.5384 30.8775 240990.2116 TIMING: 340 CPU: 48.4155, 0.0612087/step Wall: 48.4155, 0.0612087/step, 0.00272039 hours remaining, 21024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 340 422.2819 1158.8179 866.0563 70.1404 -77351.7296 6214.5583 0.0000 0.0000 16138.7896 -52481.0853 335.7272 41.1658 51.8889 240990.2116 ENERGY: 341 419.1598 1169.5522 866.0719 74.7390 -77355.5467 6191.4907 0.0000 0.0000 16153.0753 -52481.4577 336.0244 44.6153 55.0321 240990.2116 ENERGY: 342 422.5201 1187.9005 866.1500 77.7938 -77354.3390 6165.2894 0.0000 0.0000 16154.4332 -52480.2518 336.0526 30.2952 40.7957 240990.2116 ENERGY: 343 422.5557 1202.0718 865.3760 78.0895 -77343.8826 6137.4326 0.0000 0.0000 16159.3078 -52479.0491 336.1540 6.4461 16.4135 240990.2116 ENERGY: 344 413.7701 1200.4005 863.5506 75.4981 -77323.5461 6108.3440 0.0000 0.0000 16182.2692 -52479.7137 336.6317 -24.4950 -15.6096 240990.2116 ENERGY: 345 404.6614 1185.8578 861.2828 71.5199 -77297.1987 6079.2054 0.0000 0.0000 16213.1864 -52481.4852 337.2748 -68.0671 -59.8581 240990.2116 ENERGY: 346 407.1543 1174.0980 859.5906 68.3314 -77271.5986 6052.6848 0.0000 0.0000 16227.7293 -52482.0102 337.5773 -128.9412 -120.3826 240990.2116 ENERGY: 347 420.3003 1177.8135 859.1910 67.2339 -77253.0322 6030.1756 0.0000 0.0000 16217.5095 -52480.8083 337.3648 -204.4242 -194.6142 240990.2116 ENERGY: 348 431.1028 1195.5790 860.1430 68.0286 -77244.7341 6012.0787 0.0000 0.0000 16198.4547 -52479.3472 336.9684 -282.5771 -271.5826 240990.2116 ENERGY: 349 430.9898 1213.5103 862.0485 69.5355 -77246.6896 5999.4659 0.0000 0.0000 16192.3047 -52478.8349 336.8404 -347.8228 -337.4100 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 350 425.0491 1217.4644 864.3427 70.4846 -77256.3613 5992.3493 0.0000 0.0000 16207.1129 -52479.5584 337.1485 -393.8415 -385.0186 240990.2116 ENERGY: 351 422.4278 1206.3326 866.4904 70.0542 -77268.2682 5988.9194 0.0000 0.0000 16233.3381 -52480.7056 337.6940 -421.3467 -413.4578 240990.2116 ENERGY: 352 422.8619 1192.3434 867.9778 68.0717 -77274.9324 5987.7601 0.0000 0.0000 16254.5334 -52481.3842 338.1349 -429.5415 -420.3024 240990.2116 ENERGY: 353 418.7002 1186.9116 868.3283 65.1849 -77269.7426 5989.1936 0.0000 0.0000 16260.0201 -52481.4039 338.2491 -413.0307 -401.2860 240990.2116 ENERGY: 354 408.6112 1188.4675 867.5923 62.7138 -77250.2481 5993.6021 0.0000 0.0000 16248.0903 -52481.1708 338.0009 -372.1598 -358.6441 240990.2116 ENERGY: 355 401.8972 1186.3510 866.6632 61.8429 -77219.4531 6000.2430 0.0000 0.0000 16221.7516 -52480.7043 337.4530 -316.8340 -303.4822 240990.2116 ENERGY: 356 406.1179 1173.8514 866.6410 62.7951 -77184.4796 6007.4070 0.0000 0.0000 16187.8801 -52479.7871 336.7484 -260.5960 -248.8109 240990.2116 ENERGY: 357 415.8345 1154.8568 867.9345 64.8200 -77153.9886 6012.6177 0.0000 0.0000 16159.0595 -52478.8657 336.1488 -212.6369 -202.5380 240990.2116 ENERGY: 358 419.4273 1139.2722 870.0055 66.8365 -77135.8841 6013.6281 0.0000 0.0000 16148.1241 -52478.5905 335.9214 -175.7426 -166.8859 240990.2116 ENERGY: 359 414.5210 1132.5742 871.8797 68.0058 -77135.3330 6010.2184 0.0000 0.0000 16159.1087 -52479.0251 336.1499 -150.3222 -142.2202 240990.2116 TIMING: 360 CPU: 49.6259, 0.0605169/step Wall: 49.6259, 0.0605169/step, 0.00235344 hours remaining, 21024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 360 410.0089 1130.8674 872.9886 67.9543 -77152.3685 6004.4697 0.0000 0.0000 16186.4658 -52479.6139 336.7190 -136.1496 -128.6873 240990.2116 ENERGY: 361 412.3094 1127.1511 873.5688 66.8652 -77181.0244 5999.0482 0.0000 0.0000 16222.0180 -52480.0639 337.4585 -132.0785 -124.7517 240990.2116 ENERGY: 362 415.7236 1120.3863 874.2905 65.3789 -77211.4130 5995.8891 0.0000 0.0000 16259.1249 -52480.6196 338.2305 -134.0039 -125.5460 240990.2116 ENERGY: 363 410.4745 1115.6441 875.6806 64.2048 -77234.3085 5996.7206 0.0000 0.0000 16290.2047 -52481.3791 338.8770 -135.6746 -125.2244 240990.2116 ENERGY: 364 397.0794 1115.4642 877.8720 63.7827 -77244.9211 6003.2421 0.0000 0.0000 16305.6440 -52481.8368 339.1982 -133.7667 -121.6934 240990.2116 ENERGY: 365 386.9930 1115.8103 880.7869 64.1895 -77244.1063 6015.6576 0.0000 0.0000 16298.9962 -52481.6727 339.0599 -130.9857 -118.3661 240990.2116 ENERGY: 366 388.5585 1113.5815 884.4037 65.1700 -77237.0228 6032.2962 0.0000 0.0000 16272.0874 -52480.9255 338.5001 -130.6112 -118.4678 240990.2116 ENERGY: 367 397.0542 1113.3801 888.5635 66.2788 -77231.1965 6050.5911 0.0000 0.0000 16235.4999 -52479.8289 337.7390 -131.9570 -120.3419 240990.2116 ENERGY: 368 401.3920 1121.2810 892.5703 67.1677 -77234.4785 6068.0577 0.0000 0.0000 16205.1246 -52478.8851 337.1071 -130.3604 -119.9329 240990.2116 ENERGY: 369 397.9879 1134.9784 895.2567 67.7582 -77252.7286 6083.8510 0.0000 0.0000 16194.1148 -52478.7817 336.8781 -122.6239 -114.4254 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 370 393.9922 1146.4905 895.6236 68.0952 -77287.3153 6099.4982 0.0000 0.0000 16204.1593 -52479.4563 337.0870 -107.4573 -101.9031 240990.2116 ENERGY: 371 396.5895 1151.4679 893.5322 68.1854 -77333.9888 6117.1842 0.0000 0.0000 16226.9520 -52480.0777 337.5612 -83.4617 -79.3205 240990.2116 ENERGY: 372 402.7537 1151.1740 890.0151 68.1445 -77384.1973 6137.6943 0.0000 0.0000 16253.9712 -52480.4444 338.1232 -47.1023 -42.3713 240990.2116 ENERGY: 373 402.6840 1150.1426 886.8833 68.3149 -77428.1460 6160.1025 0.0000 0.0000 16278.8169 -52481.2018 338.6401 4.1280 11.5950 240990.2116 ENERGY: 374 392.3516 1153.2783 885.7935 68.9478 -77457.3076 6183.4700 0.0000 0.0000 16291.3008 -52482.1656 338.8998 70.3133 81.7979 240990.2116 ENERGY: 375 379.1125 1161.7798 887.3790 69.8199 -77466.5241 6207.0740 0.0000 0.0000 16278.8572 -52482.5017 338.6409 146.8664 161.9517 240990.2116 ENERGY: 376 373.3289 1171.5355 890.7529 70.2975 -77454.9867 6229.6027 0.0000 0.0000 16237.8308 -52481.6384 337.7875 226.2516 243.1298 240990.2116 ENERGY: 377 376.5108 1176.8907 893.9547 69.7823 -77427.4206 6249.5543 0.0000 0.0000 16180.6719 -52480.0559 336.5984 302.0926 318.4141 240990.2116 ENERGY: 378 380.3818 1176.4303 895.2557 68.1364 -77394.1065 6265.8935 0.0000 0.0000 16129.0864 -52478.9223 335.5253 369.6786 383.6467 240990.2116 ENERGY: 379 377.4673 1174.6980 894.1910 65.7816 -77367.6054 6277.9742 0.0000 0.0000 16098.5885 -52478.9048 334.8909 423.0642 433.6920 240990.2116 TIMING: 380 CPU: 50.8438, 0.060898/step Wall: 50.8438, 0.060898/step, 0.00202993 hours remaining, 21024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 380 370.0532 1178.2192 891.5680 63.4657 -77357.5739 6285.6584 0.0000 0.0000 16088.8974 -52479.7120 334.6893 453.1887 460.8463 240990.2116 ENERGY: 381 366.9681 1189.6905 888.8202 61.8985 -77366.7228 6289.8991 0.0000 0.0000 16089.2259 -52480.2204 334.6961 453.9477 460.1406 240990.2116 ENERGY: 382 372.6783 1204.4589 887.2127 61.4305 -77391.2051 6292.5271 0.0000 0.0000 16093.0566 -52479.8409 334.7758 428.8190 435.0300 240990.2116 ENERGY: 383 382.0814 1212.3117 887.0642 61.8856 -77423.6858 6295.0686 0.0000 0.0000 16105.9928 -52479.2814 335.0449 389.9969 397.3032 240990.2116 ENERGY: 384 387.0685 1205.3918 887.5239 62.6593 -77456.4844 6298.1503 0.0000 0.0000 16135.8969 -52479.7937 335.6670 351.6100 360.4019 240990.2116 ENERGY: 385 386.5644 1186.7008 887.3285 63.0958 -77483.0627 6302.3832 0.0000 0.0000 16175.4742 -52481.5158 336.4903 322.0897 332.7780 240990.2116 ENERGY: 386 387.4279 1169.2307 885.7257 62.9166 -77498.0550 6308.8183 0.0000 0.0000 16201.0285 -52482.9072 337.0219 303.5245 316.5215 240990.2116 ENERGY: 387 395.0451 1163.3899 882.7145 62.3797 -77497.3998 6317.6109 0.0000 0.0000 16193.7022 -52482.5574 336.8695 295.5558 310.1815 240990.2116 ENERGY: 388 405.7266 1166.1380 878.9097 62.0220 -77479.6783 6327.7243 0.0000 0.0000 16158.2202 -52480.9376 336.1314 297.6143 312.3462 240990.2116 ENERGY: 389 410.5949 1165.2762 875.3883 62.1579 -77447.3202 6337.1284 0.0000 0.0000 16117.0942 -52479.6803 335.2759 308.0458 321.2784 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 390 405.6803 1154.6984 873.4114 62.5555 -77407.5086 6343.6542 0.0000 0.0000 16087.6931 -52479.8158 334.6642 320.6700 331.8913 240990.2116 ENERGY: 391 395.6617 1142.7789 873.9085 62.6381 -77371.2831 6347.0825 0.0000 0.0000 16068.7548 -52480.4587 334.2703 327.5349 337.4645 240990.2116 ENERGY: 392 387.9918 1143.6786 876.8372 62.0126 -77350.7599 6348.9448 0.0000 0.0000 16050.9955 -52480.2994 333.9008 323.2071 332.2715 240990.2116 ENERGY: 393 385.7642 1160.9106 880.8092 60.7640 -77354.5792 6350.7278 0.0000 0.0000 16036.5979 -52479.0053 333.6013 307.0693 315.2257 240990.2116 ENERGY: 394 386.8811 1181.0027 883.6935 59.3658 -77384.0215 6351.9386 0.0000 0.0000 16043.1205 -52478.0194 333.7370 283.1752 289.2055 240990.2116 ENERGY: 395 388.0398 1187.3949 884.2125 58.4361 -77431.6878 6351.3886 0.0000 0.0000 16083.1665 -52479.0495 334.5701 256.3588 260.5820 240990.2116 ENERGY: 396 387.6761 1179.3126 883.0294 58.5023 -77483.4994 6350.2034 0.0000 0.0000 16143.3305 -52481.4451 335.8216 235.5914 240.6161 240990.2116 ENERGY: 397 385.9013 1171.6795 882.1355 59.8070 -77524.1727 6349.5334 0.0000 0.0000 16191.9345 -52483.1815 336.8327 229.9756 238.5796 240990.2116 ENERGY: 398 383.9914 1177.2839 883.2493 62.1239 -77543.0041 6347.4145 0.0000 0.0000 16205.7092 -52483.2319 337.1193 242.1800 254.6511 240990.2116 ENERGY: 399 384.8068 1193.8904 886.6459 64.7251 -77537.3700 6340.9859 0.0000 0.0000 16184.1541 -52482.1618 336.6709 267.6481 281.7335 240990.2116 TIMING: 400 CPU: 52.0591, 0.0607632/step Wall: 52.0591, 0.0607632/step, 0.00168787 hours remaining, 21024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 400 391.9868 1209.3380 891.2307 66.7222 -77512.8247 6329.8044 0.0000 0.0000 16142.8019 -52480.9407 335.8106 297.9453 311.2003 240990.2116 ENERGY: 401 406.4069 1215.3410 895.4238 67.5394 -77480.1493 6315.4181 0.0000 0.0000 16099.9647 -52480.0554 334.9195 324.2627 335.3222 240990.2116 ENERGY: 402 423.0618 1213.6438 897.9446 67.1281 -77450.8860 6300.7029 0.0000 0.0000 16068.8708 -52479.5339 334.2727 339.6973 349.1787 240990.2116 ENERGY: 403 433.4871 1210.2416 898.0662 65.9232 -77432.6561 6288.9914 0.0000 0.0000 16056.5378 -52479.4089 334.0161 342.1382 350.8838 240990.2116 ENERGY: 404 433.2435 1208.4419 895.7108 64.5993 -77426.5961 6281.5919 0.0000 0.0000 16063.0979 -52479.9110 334.1526 329.1198 337.8393 240990.2116 ENERGY: 405 426.1613 1207.5787 891.7955 63.6761 -77427.7911 6277.2354 0.0000 0.0000 16080.6414 -52480.7027 334.5176 297.3205 306.6173 240990.2116 ENERGY: 406 419.4370 1204.5271 888.1512 63.2903 -77428.4495 6273.9287 0.0000 0.0000 16097.8819 -52481.2333 334.8762 247.4089 257.8955 240990.2116 ENERGY: 407 415.5880 1197.7815 886.4382 63.3439 -77422.3312 6271.0561 0.0000 0.0000 16106.7454 -52481.3781 335.0606 187.2496 199.4271 240990.2116 ENERGY: 408 411.3587 1189.7506 886.9887 63.7759 -77407.2262 6269.1662 0.0000 0.0000 16105.0313 -52481.1550 335.0249 128.7502 142.6338 240990.2116 ENERGY: 409 404.1482 1183.0082 888.8373 64.6192 -77385.3246 6267.9767 0.0000 0.0000 16095.9644 -52480.7706 334.8363 80.8128 94.9728 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 410 397.1988 1177.0342 890.6848 65.8123 -77362.2244 6265.9140 0.0000 0.0000 16085.0195 -52480.5609 334.6086 44.4604 57.1679 240990.2116 ENERGY: 411 396.8729 1171.3331 891.7031 67.0121 -77344.7751 6261.7026 0.0000 0.0000 16075.5515 -52480.5998 334.4117 16.9501 27.0927 240990.2116 ENERGY: 412 405.2319 1168.9384 891.8543 67.6820 -77337.9967 6255.7304 0.0000 0.0000 16068.0548 -52480.5049 334.2557 -2.4113 5.7870 240990.2116 ENERGY: 413 416.9918 1173.3202 891.8738 67.4906 -77343.2114 6249.1956 0.0000 0.0000 16064.1839 -52480.1556 334.1752 -10.1006 -2.6560 240990.2116 ENERGY: 414 424.8161 1182.5677 892.7572 66.6752 -77357.9561 6242.5462 0.0000 0.0000 16068.6299 -52479.9639 334.2677 -3.0638 4.4295 240990.2116 ENERGY: 415 426.9441 1190.2310 894.9529 65.9367 -77377.5168 6235.8926 0.0000 0.0000 16083.0064 -52480.5531 334.5667 16.6748 24.6630 240990.2116 ENERGY: 416 428.3820 1193.1441 897.9988 65.9027 -77396.3591 6230.3377 0.0000 0.0000 16099.1287 -52481.4651 334.9021 43.6997 52.7249 240990.2116 ENERGY: 417 434.2087 1194.6294 900.8238 66.5990 -77410.1246 6227.0308 0.0000 0.0000 16105.2339 -52481.5989 335.0291 72.4726 82.9198 240990.2116 ENERGY: 418 442.6770 1198.3565 902.4305 67.3749 -77417.1558 6225.8115 0.0000 0.0000 16099.6202 -52480.8851 334.9124 99.4963 111.3805 240990.2116 ENERGY: 419 446.4722 1204.5411 902.5875 67.3514 -77418.9889 6226.0312 0.0000 0.0000 16091.7200 -52480.2855 334.7480 124.1918 137.0193 240990.2116 TIMING: 420 CPU: 53.2663, 0.0603628/step Wall: 53.2663, 0.0603628/step, 0.0013414 hours remaining, 21024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 420 440.8177 1213.1642 902.0224 65.9985 -77419.8118 6227.5509 0.0000 0.0000 16089.9076 -52480.3505 334.7103 145.8299 159.2891 240990.2116 ENERGY: 421 428.6731 1225.3543 902.0356 63.4668 -77424.6584 6230.4147 0.0000 0.0000 16094.0700 -52480.6439 334.7969 161.4589 174.7224 240990.2116 ENERGY: 422 417.4362 1238.8088 903.7869 60.6221 -77436.8652 6234.3269 0.0000 0.0000 16101.4541 -52480.4303 334.9505 166.0237 177.5422 240990.2116 ENERGY: 423 412.0887 1245.4933 907.3679 58.7082 -77456.8450 6237.4119 0.0000 0.0000 16115.9608 -52479.8142 335.2523 153.2618 161.3746 240990.2116 ENERGY: 424 412.3375 1239.6202 911.4470 58.6370 -77482.2191 6235.5441 0.0000 0.0000 16144.3957 -52480.2375 335.8438 116.3663 120.7125 240990.2116 ENERGY: 425 414.8551 1226.6998 914.1074 60.4667 -77508.0246 6229.3052 0.0000 0.0000 16181.3859 -52481.2044 336.6133 59.9612 63.0455 240990.2116 ENERGY: 426 416.2204 1216.7405 914.0683 63.5792 -77527.5453 6222.1679 0.0000 0.0000 16213.1284 -52481.6406 337.2736 -1.9280 2.5950 240990.2116 ENERGY: 427 413.8862 1212.2376 911.3436 67.2244 -77534.5857 6216.2245 0.0000 0.0000 16232.3160 -52481.3534 337.6728 -56.6981 -49.0166 240990.2116 ENERGY: 428 407.1549 1206.9638 907.1254 70.7965 -77526.5775 6211.5708 0.0000 0.0000 16242.2087 -52480.7575 337.8786 -95.7177 -84.9623 240990.2116 ENERGY: 429 399.2675 1193.8161 903.2293 73.7342 -77506.5752 6205.5981 0.0000 0.0000 16250.3569 -52480.5732 338.0481 -118.3787 -105.6844 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 430 397.1154 1173.2269 901.3975 75.4037 -77482.5184 6195.3254 0.0000 0.0000 16259.0931 -52480.9565 338.2298 -128.8908 -115.3626 240990.2116 ENERGY: 431 405.7776 1155.0909 902.5009 75.2889 -77464.0522 6180.8982 0.0000 0.0000 16263.2425 -52481.2532 338.3161 -129.9889 -115.7183 240990.2116 ENERGY: 432 422.3707 1150.8354 905.8793 73.3384 -77457.7182 6165.2075 0.0000 0.0000 16259.3603 -52480.7267 338.2354 -119.0307 -104.8668 240990.2116 ENERGY: 433 437.4054 1161.8947 909.4275 70.0070 -77464.0994 6150.4350 0.0000 0.0000 16255.1437 -52479.7862 338.1476 -95.3878 -82.9176 240990.2116 ENERGY: 434 443.7188 1177.6213 910.7815 66.1083 -77478.6914 6136.9890 0.0000 0.0000 16263.8563 -52479.6162 338.3289 -64.8589 -55.9665 240990.2116 ENERGY: 435 442.5955 1186.4039 908.7342 62.8249 -77494.8087 6125.4681 0.0000 0.0000 16288.0875 -52480.6946 338.8330 -38.4823 -33.0938 240990.2116 ENERGY: 436 439.5041 1187.6373 903.7891 61.4188 -77505.4993 6118.0169 0.0000 0.0000 16312.9542 -52482.1789 339.3502 -23.7945 -19.6962 240990.2116 ENERGY: 437 435.6431 1190.8381 897.7451 62.4260 -77503.9061 6116.8255 0.0000 0.0000 16317.5765 -52482.8517 339.4464 -20.5114 -14.5447 240990.2116 ENERGY: 438 427.1981 1202.9918 892.7389 65.1942 -77484.3183 6121.7280 0.0000 0.0000 16292.1351 -52482.3320 338.9171 -23.1400 -12.8255 240990.2116 ENERGY: 439 413.2043 1217.9842 890.1326 68.3395 -77444.9687 6130.1087 0.0000 0.0000 16243.9866 -52481.2127 337.9155 -24.8312 -10.5145 240990.2116 TIMING: 440 CPU: 54.4876, 0.0610619/step Wall: 54.4876, 0.0610619/step, 0.0010177 hours remaining, 21024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 440 400.5902 1222.1007 889.8516 70.6189 -77391.0525 6138.4526 0.0000 0.0000 16188.9820 -52480.4564 336.7713 -23.1255 -6.7697 240990.2116 ENERGY: 441 398.0822 1210.7934 890.9168 71.5043 -77334.4289 6144.6198 0.0000 0.0000 16138.2807 -52480.2317 335.7166 -17.7762 -0.9774 240990.2116 ENERGY: 442 405.5876 1194.8830 892.3835 71.2163 -77289.2375 6149.4983 0.0000 0.0000 16095.8350 -52479.8339 334.8336 -4.3073 12.2595 240990.2116 ENERGY: 443 412.8947 1188.9571 893.6142 70.3512 -77266.4871 6154.8961 0.0000 0.0000 16066.7186 -52479.0553 334.2279 24.1884 40.0667 240990.2116 ENERGY: 444 410.2403 1197.5303 894.1620 69.4342 -77271.1255 6161.0108 0.0000 0.0000 16060.2247 -52478.5231 334.0928 69.1176 82.7830 240990.2116 ENERGY: 445 398.3748 1211.8615 893.7314 68.7101 -77301.8979 6167.8061 0.0000 0.0000 16082.6846 -52478.7294 334.5601 122.8233 132.2826 240990.2116 ENERGY: 446 386.9848 1217.6305 892.2451 68.2056 -77352.0405 6176.6595 0.0000 0.0000 16130.6431 -52479.6717 335.5577 173.4689 177.6002 240990.2116 ENERGY: 447 384.3722 1207.7655 889.9076 67.9175 -77410.3862 6189.2513 0.0000 0.0000 16190.0394 -52481.1326 336.7933 210.7757 211.1910 240990.2116 ENERGY: 448 389.8245 1189.8076 887.1510 67.9227 -77463.9131 6206.8036 0.0000 0.0000 16239.9044 -52482.4993 337.8306 233.1841 233.4230 240990.2116 ENERGY: 449 395.5577 1179.1979 884.4951 68.2209 -77501.7372 6229.9253 0.0000 0.0000 16261.4817 -52482.8585 338.2795 247.2095 251.4986 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 450 394.9911 1183.5134 882.3969 68.5464 -77518.6777 6256.7882 0.0000 0.0000 16250.5907 -52481.8509 338.0529 261.8852 271.6112 240990.2116 ENERGY: 451 388.6011 1193.4755 881.0950 68.6779 -77516.2186 6282.6167 0.0000 0.0000 16221.2792 -52480.4731 337.4432 279.5838 293.3928 240990.2116 ENERGY: 452 382.5727 1193.2475 880.6093 68.9264 -77499.9593 6302.6377 0.0000 0.0000 16191.6923 -52480.2735 336.8277 297.2071 312.5173 240990.2116 ENERGY: 453 383.1065 1180.3368 880.9541 69.8749 -77475.6395 6315.3423 0.0000 0.0000 16164.7404 -52481.2844 336.2670 310.4681 326.3579 240990.2116 ENERGY: 454 391.6702 1167.5213 882.3821 71.5698 -77446.8296 6322.8200 0.0000 0.0000 16129.2327 -52481.6336 335.5284 320.6620 336.8564 240990.2116 ENERGY: 455 403.7932 1164.1929 885.3223 73.2889 -77416.1944 6327.5424 0.0000 0.0000 16081.4985 -52480.5561 334.5354 330.8420 346.4042 240990.2116 ENERGY: 456 411.6209 1166.6455 889.9156 74.1558 -77387.6113 6330.4263 0.0000 0.0000 16035.5976 -52479.2496 333.5805 341.5181 354.5208 240990.2116 ENERGY: 457 409.4075 1168.0280 895.5180 73.8084 -77366.5954 6331.9092 0.0000 0.0000 16008.9473 -52478.9771 333.0261 349.0627 358.4375 240990.2116 ENERGY: 458 398.3314 1169.2234 900.8202 72.5028 -77358.2093 6332.2529 0.0000 0.0000 16005.3957 -52479.6830 332.9523 348.3445 354.6201 240990.2116 ENERGY: 459 385.6540 1176.3042 904.5671 70.7995 -77364.2423 6330.9790 0.0000 0.0000 16015.5788 -52480.3597 333.1641 336.7283 341.4693 240990.2116 TIMING: 460 CPU: 55.7098, 0.0611093/step Wall: 55.7098, 0.0611093/step, 0.000678992 hours remaining, 21024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 460 378.5898 1189.7420 906.0539 69.3157 -77381.6615 6326.9712 0.0000 0.0000 16030.6730 -52480.3159 333.4781 317.8724 322.4985 240990.2116 ENERGY: 461 379.3534 1200.2322 905.2117 68.6365 -77403.7676 6318.8941 0.0000 0.0000 16051.3947 -52480.0450 333.9091 300.3972 305.8700 240990.2116 ENERGY: 462 385.9424 1197.2815 902.6776 69.0636 -77423.2813 6306.0862 0.0000 0.0000 16081.9011 -52480.3289 334.5438 294.1520 301.0233 240990.2116 ENERGY: 463 395.7849 1180.7131 899.4860 70.2769 -77435.2070 6289.1056 0.0000 0.0000 16118.6168 -52481.2237 335.3075 304.3713 313.6812 240990.2116 ENERGY: 464 406.8530 1161.8112 896.3867 71.4615 -77437.2992 6269.0857 0.0000 0.0000 16149.8204 -52481.8807 335.9566 330.3767 342.3346 240990.2116 ENERGY: 465 416.3060 1151.9870 893.7162 71.9186 -77429.3302 6246.7606 0.0000 0.0000 16166.9555 -52481.6862 336.3131 364.5676 377.9343 240990.2116 ENERGY: 466 421.1193 1151.2582 891.8903 71.4541 -77412.1742 6223.0936 0.0000 0.0000 16172.1461 -52481.2127 336.4211 395.4988 408.1422 240990.2116 ENERGY: 467 421.1931 1151.1427 891.4214 70.2553 -77387.5649 6201.3073 0.0000 0.0000 16171.0277 -52481.2173 336.3978 413.4505 424.1561 240990.2116 ENERGY: 468 419.6082 1147.7575 892.2791 68.6646 -77358.6416 6185.8366 0.0000 0.0000 16163.0526 -52481.4431 336.2319 413.5124 422.4337 240990.2116 ENERGY: 469 417.9926 1145.9696 893.6413 67.0544 -77329.7950 6179.3152 0.0000 0.0000 16144.6759 -52481.1459 335.8496 395.0398 403.6523 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 470 413.5787 1150.6096 894.4605 65.6595 -77305.2625 6181.3454 0.0000 0.0000 16119.2577 -52480.3511 335.3209 362.7952 371.8540 240990.2116 ENERGY: 471 403.7173 1158.8829 894.2726 64.4204 -77287.8468 6189.3229 0.0000 0.0000 16097.4255 -52479.8051 334.8667 323.1933 332.6580 240990.2116 ENERGY: 472 392.5876 1162.8271 893.4955 63.0735 -77278.8857 6200.0642 0.0000 0.0000 16086.8539 -52479.9840 334.6468 280.5217 289.9456 240990.2116 ENERGY: 473 389.7485 1157.6001 893.0840 61.5136 -77278.5642 6211.1473 0.0000 0.0000 16084.8514 -52480.6194 334.6051 236.7362 245.7131 240990.2116 ENERGY: 474 399.8565 1146.4614 893.9855 60.0792 -77286.0101 6222.2346 0.0000 0.0000 16082.4963 -52480.8965 334.5561 195.5140 204.7019 240990.2116 ENERGY: 475 415.5355 1135.8338 896.7225 59.3590 -77298.9835 6234.3946 0.0000 0.0000 16076.7107 -52480.4274 334.4358 166.3086 176.1559 240990.2116 ENERGY: 476 423.7095 1127.7237 901.1009 59.7357 -77313.8535 6247.6699 0.0000 0.0000 16073.6188 -52480.2951 334.3715 157.3425 167.7929 240990.2116 ENERGY: 477 419.3656 1122.1761 906.2562 61.2062 -77325.8596 6260.6388 0.0000 0.0000 16075.0483 -52481.1684 334.4012 169.2511 180.2998 240990.2116 ENERGY: 478 409.8830 1122.5131 911.2070 63.5403 -77330.7789 6271.9413 0.0000 0.0000 16069.6721 -52482.0221 334.2894 195.7446 207.3467 240990.2116 ENERGY: 479 404.2855 1131.1083 915.3113 66.4564 -77326.6902 6281.0400 0.0000 0.0000 16047.2159 -52481.2728 333.8222 230.3903 241.8210 240990.2116 TIMING: 480 CPU: 56.9275, 0.0608868/step Wall: 56.9275, 0.0608868/step, 0.00033826 hours remaining, 21024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 480 401.8371 1141.9212 918.0163 69.6444 -77315.0406 6286.5233 0.0000 0.0000 16017.6128 -52479.4854 333.2064 268.3056 278.4862 240990.2116 ENERGY: 481 395.3659 1143.9563 918.6195 72.7193 -77299.3557 6285.7588 0.0000 0.0000 16004.1515 -52478.7844 332.9264 305.6095 313.4807 240990.2116 ENERGY: 482 383.8508 1135.0092 916.8568 75.2150 -77283.9068 6277.6280 0.0000 0.0000 16015.2057 -52480.1413 333.1563 336.1581 342.6498 240990.2116 ENERGY: 483 375.4520 1127.9376 913.5809 76.6363 -77272.7754 6265.1203 0.0000 0.0000 16032.2684 -52481.7799 333.5113 356.4344 363.9812 240990.2116 ENERGY: 484 376.3662 1137.4971 910.4437 76.5922 -77269.2001 6253.0518 0.0000 0.0000 16033.9285 -52481.3207 333.5458 368.4492 378.9009 240990.2116 ENERGY: 485 382.0571 1160.8141 908.7869 74.9875 -77274.8692 6243.0658 0.0000 0.0000 16025.8735 -52479.2842 333.3782 375.6885 388.3582 240990.2116 ENERGY: 486 384.1273 1177.8506 908.8681 72.1967 -77288.9260 6233.5662 0.0000 0.0000 16033.7361 -52478.5809 333.5418 378.3656 390.6884 240990.2116 ENERGY: 487 382.7633 1174.8713 910.1357 69.0866 -77307.2097 6223.5666 0.0000 0.0000 16066.5996 -52480.1867 334.2254 372.2867 383.1605 240990.2116 ENERGY: 488 385.7585 1159.3033 911.9862 66.5873 -77323.5598 6214.4718 0.0000 0.0000 16103.5017 -52481.9511 334.9931 353.7689 363.8110 240990.2116 ENERGY: 489 395.0659 1147.0954 914.0933 64.9697 -77332.0981 6207.7287 0.0000 0.0000 16121.2859 -52481.8593 335.3631 324.5286 334.4961 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 490 401.4062 1144.7299 916.3414 63.7878 -77330.1619 6203.1177 0.0000 0.0000 16119.8889 -52480.8900 335.3340 290.4101 300.4040 240990.2116 ENERGY: 491 396.2339 1149.5818 918.8496 62.7120 -77319.0565 6199.4306 0.0000 0.0000 16111.4691 -52480.7795 335.1588 256.2746 266.0370 240990.2116 ENERGY: 492 384.2197 1160.0076 921.9300 62.0866 -77303.2430 6195.3294 0.0000 0.0000 16098.3778 -52481.2918 334.8865 220.1339 229.8281 240990.2116 ENERGY: 493 377.8858 1175.6976 925.6746 62.4190 -77288.0999 6189.4211 0.0000 0.0000 16076.1624 -52480.8394 334.4244 177.2647 186.4736 240990.2116 ENERGY: 494 381.8240 1191.8223 929.4302 63.5695 -77278.2094 6180.5885 0.0000 0.0000 16051.3533 -52479.6217 333.9083 125.9713 134.2545 240990.2116 ENERGY: 495 388.5124 1201.8804 931.7964 64.8074 -77275.4425 6169.5218 0.0000 0.0000 16039.6484 -52479.2756 333.6648 72.3621 80.2482 240990.2116 ENERGY: 496 390.2533 1206.0197 931.3211 65.5359 -77278.0115 6158.7739 0.0000 0.0000 16045.8490 -52480.2586 333.7938 26.7387 35.7564 240990.2116 ENERGY: 497 389.3470 1210.1060 927.2912 65.6683 -77281.2890 6150.3936 0.0000 0.0000 16057.1789 -52481.3040 334.0295 -4.0914 7.5672 240990.2116 ENERGY: 498 393.1727 1216.5707 920.0737 65.4503 -77280.3363 6144.2652 0.0000 0.0000 16059.6516 -52481.1521 334.0809 -17.6123 -3.6245 240990.2116 ENERGY: 499 403.0367 1220.7029 910.9767 65.2192 -77272.9312 6138.3734 0.0000 0.0000 16054.4027 -52480.2196 333.9717 -14.3655 -0.0840 240990.2116 TIMING: 500 CPU: 58.1467, 0.0609611/step Wall: 58.1467, 0.0609611/step, 0 hours remaining, 21024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 500 412.8306 1215.6742 901.8009 65.2931 -77260.0533 6131.7175 0.0000 0.0000 16052.9261 -52479.8108 333.9410 3.6351 16.2498 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: 59.367317 CPUTime: 59.367317 Memory: 21024 kB End of program