Started VMI on node cn453(5) om /etc/vmi/Devices/Shmem/libVMIShmem.so. VMI: Loading protocol GM from /etc/vmi/Devices/GM/libVMIGM-1.4.1pre10.multiport.so. VMI/GM: Max # of Myrinet Nodes: 512, Max Ports: 8. PPP -> 3 VMI: Following protocol drivers were loaded: [1] Shmem VMI Protocol Driver v0.1 (C) 1999 NCSA, University of Illinois [2] GM-1.4 (Multi Port) VMI Protocol Driver v0.3 (C) 2001 NCSA, University of Illinois Started VMI on node cn451(0) Info: NAMD 2.3b2 for Linux-i686-VMI 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 2.3b2 Linux-i686-VMI 64 cn451 jphillip Info: Running on 64 processors. Info: 61855 kB of memory in use. Measuring processor speeds... Done. Info: Changed directory to dhfr Info: Configuration file is dhfr.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 250 Info: STEPS PER CYCLE 10 Info: MAX SELF PARTITIONS 100 Info: MAX PAIR PARTITIONS 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: 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/dhfr_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 10 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 64135 kB of memory in use. Info: Entering startup phase 1 with 64135 kB of memory in use. Info: Entering startup phase 2 with 66655 kB of memory in use. Info: Entering startup phase 3 with 66655 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 70135 kB of memory in use. Info: PME using 64 processors for FFT and reciprocal sum. Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 70135 kB of memory in use. Info: Entering startup phase 6 with 70135 kB of memory in use. Info: Entering startup phase 7 with 70135 kB of memory in use. Warning: NONZERO IMPRECISION IN COULOMB TABLE: 0 1.77636e-15 Warning: NONZERO IMPRECISION IN COULOMB TABLE: 1.65436e-24 2.64698e-23 Info: Entering startup phase 8 with 70135 kB of memory in use. Info: Finished startup with 70135 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 4122.0590 0.0000 0.0000 14361.9664 -52492.8603 298.7648 14944.6583 -2270.9334 240990.2116 ENERGY: 1 145.2364 508.5624 752.8893 15.8346 -72214.3866 4055.3622 0.0000 0.0000 14247.8108 -52488.6910 296.3901 -2451.2900 -2422.5278 240990.2116 ENERGY: 2 288.1575 880.6325 783.3147 32.0992 -72424.1908 3948.0989 0.0000 0.0000 14026.3342 -52465.5537 291.7828 -2704.8913 -2692.3607 240990.2116 ENERGY: 3 373.6604 1162.5920 821.2651 51.0630 -72722.3044 3861.3825 0.0000 0.0000 13999.9111 -52452.4302 291.2332 -2885.4569 -2896.5306 240990.2116 ENERGY: 4 353.6959 1175.0362 854.8949 65.3633 -73042.3966 3788.3620 0.0000 0.0000 14338.3303 -52466.7140 298.2731 -2974.2640 -3006.5130 240990.2116 ENERGY: 5 294.8620 1009.2958 878.0053 71.2431 -73321.7479 3723.7745 0.0000 0.0000 14853.2530 -52491.3143 308.9848 -3020.0902 -3049.0819 240990.2116 ENERGY: 6 279.0317 894.6845 891.0448 69.5021 -73519.9657 3674.4475 0.0000 0.0000 15210.4564 -52500.7986 316.4155 -3050.2393 -3053.4431 240990.2116 ENERGY: 7 308.5787 950.0686 897.6831 63.7439 -73629.9533 3646.5953 0.0000 0.0000 15273.2736 -52490.0101 317.7223 -3049.6102 -3027.1895 240990.2116 ENERGY: 8 328.6361 1091.0772 901.3505 57.9716 -73675.5589 3639.5828 0.0000 0.0000 15182.1874 -52474.7534 315.8275 -2996.0720 -2967.6946 240990.2116 ENERGY: 9 315.0240 1156.8762 904.1698 54.9252 -73697.2242 3648.4028 0.0000 0.0000 15147.3485 -52470.4779 315.1027 -2905.9077 -2889.7009 240990.2116 TIMING: 10 CPU: 24.9174, 0.108557/step Wall: 24.9174, 0.108557/step, 0.00723716 hours remaining, 70135 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 10 300.8961 1088.6028 907.4039 55.4595 -73734.2351 3670.1182 0.0000 0.0000 15234.6392 -52477.1155 316.9186 -2826.6113 -2823.8833 240990.2116 ENERGY: 11 317.0578 974.0711 911.7246 58.7547 -73811.3320 3707.1123 0.0000 0.0000 15358.7822 -52483.8293 319.5011 -2785.5621 -2784.0356 240990.2116 ENERGY: 12 342.7677 937.8013 916.5801 63.0218 -73933.8024 3762.9378 0.0000 0.0000 15427.2689 -52483.4249 320.9258 -2762.6647 -2753.0215 240990.2116 ENERGY: 13 337.7367 1009.3959 919.7976 66.3829 -74090.5306 3837.2057 0.0000 0.0000 15441.3689 -52478.6430 321.2191 -2722.0108 -2707.9600 240990.2116 ENERGY: 14 303.3975 1104.6627 918.9487 67.5582 -74261.1329 3926.4438 0.0000 0.0000 15463.9891 -52476.1328 321.6896 -2655.7456 -2647.9330 240990.2116 ENERGY: 15 282.4928 1124.0830 913.7324 66.1332 -74423.3499 4028.1113 0.0000 0.0000 15530.3447 -52478.4526 323.0700 -2585.7300 -2587.6652 240990.2116 ENERGY: 16 299.1266 1055.6379 906.9678 62.5352 -74559.6454 4142.1929 0.0000 0.0000 15610.2182 -52482.9668 324.7316 -2526.3968 -2529.3812 240990.2116 ENERGY: 17 326.7572 977.8312 902.8899 57.9115 -74662.5291 4269.4156 0.0000 0.0000 15641.8515 -52485.8723 325.3896 -2461.5767 -2452.4411 240990.2116 ENERGY: 18 328.5901 971.5835 903.9740 53.7964 -74736.9985 4408.5954 0.0000 0.0000 15585.3013 -52485.1579 324.2132 -2361.1584 -2336.1479 240990.2116 ENERGY: 19 309.8568 1040.1395 909.0056 51.4731 -74799.3019 4555.5708 0.0000 0.0000 15452.3439 -52480.9123 321.4474 -2217.5345 -2185.3970 240990.2116 TIMING: 20 CPU: 25.996, 0.107859/step Wall: 25.996, 0.107859/step, 0.00689099 hours remaining, 70135 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 -74871.0187 4704.5804 0.0000 0.0000 15306.0070 -52475.2367 318.4032 -2050.3532 -2024.5663 240990.2116 ENERGY: 21 333.1547 1116.5231 916.4165 53.1697 -74970.5965 4850.6642 0.0000 0.0000 15228.4260 -52472.2424 316.7893 -1881.4985 -1868.8768 240990.2116 ENERGY: 22 359.2694 1050.6983 915.2429 55.8746 -75107.7692 4991.1971 0.0000 0.0000 15260.1320 -52475.3549 317.4489 -1717.2364 -1713.3664 240990.2116 ENERGY: 23 357.5916 988.4955 912.8239 58.7192 -75281.9904 5125.7695 0.0000 0.0000 15356.5393 -52482.0513 319.4544 -1555.2592 -1550.8862 240990.2116 ENERGY: 24 340.2677 1005.2287 911.8201 61.3797 -75484.2883 5254.8813 0.0000 0.0000 15425.7553 -52484.9556 320.8943 -1400.1240 -1390.9204 240990.2116 ENERGY: 25 338.9630 1096.6759 913.5353 63.9374 -75700.2300 5378.1395 0.0000 0.0000 15428.5435 -52480.4354 320.9523 -1262.0845 -1252.0057 240990.2116 ENERGY: 26 356.9025 1179.9352 917.3247 66.4621 -75913.5108 5493.4815 0.0000 0.0000 15425.3851 -52474.0197 320.8866 -1145.0669 -1140.9997 240990.2116 ENERGY: 27 363.8986 1180.4142 921.4045 68.7138 -76109.4392 5599.1162 0.0000 0.0000 15501.6725 -52474.2195 322.4736 -1045.5411 -1047.8541 240990.2116 ENERGY: 28 341.0700 1109.6568 924.2744 70.2263 -76277.3737 5695.9579 0.0000 0.0000 15654.3241 -52481.8641 325.6491 -960.8288 -961.6720 240990.2116 ENERGY: 29 310.1963 1050.5201 925.4630 70.5640 -76412.9786 5786.8569 0.0000 0.0000 15780.8057 -52488.5726 328.2802 -894.7533 -885.2789 240990.2116 TIMING: 30 CPU: 27.0897, 0.109376/step Wall: 27.0897, 0.109376/step, 0.00668408 hours remaining, 70135 kB of memory in use. 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 -76519.6364 5873.4623 0.0000 0.0000 15792.4196 -52486.3759 328.5218 -848.6578 -828.3048 240990.2116 ENERGY: 31 328.8895 1135.9340 923.1356 67.0784 -76607.8129 5955.0202 0.0000 0.0000 15720.1499 -52477.6053 327.0184 -812.4024 -790.1191 240990.2116 ENERGY: 32 349.2859 1173.6354 919.4882 63.7243 -76691.4574 6030.0392 0.0000 0.0000 15682.9730 -52472.3115 326.2451 -772.5712 -758.2384 240990.2116 ENERGY: 33 347.0754 1133.3606 914.8647 60.1425 -76782.9334 6098.1564 0.0000 0.0000 15753.1018 -52476.2319 327.7039 -729.4312 -724.6202 240990.2116 ENERGY: 34 338.0137 1058.4220 910.8657 57.0702 -76888.3999 6160.8351 0.0000 0.0000 15879.0835 -52484.1096 330.3246 -697.0103 -694.2928 240990.2116 ENERGY: 35 347.5322 1032.5104 908.6658 54.9754 -77006.0995 6220.1111 0.0000 0.0000 15955.8293 -52486.4752 331.9211 -683.2515 -675.1101 240990.2116 ENERGY: 36 373.9980 1083.8329 907.8040 53.9799 -77128.5054 6276.8887 0.0000 0.0000 15950.7419 -52481.2600 331.8153 -677.1727 -664.0117 240990.2116 ENERGY: 37 391.8998 1153.2896 906.4552 53.9539 -77245.1794 6331.2726 0.0000 0.0000 15932.6980 -52475.6103 331.4400 -658.3263 -646.8613 240990.2116 ENERGY: 38 387.4173 1162.5997 903.2191 54.6000 -77345.4683 6383.9140 0.0000 0.0000 15977.0226 -52476.6956 332.3620 -617.7372 -611.9357 240990.2116 ENERGY: 39 375.9354 1102.2936 898.7986 55.5105 -77422.0559 6436.8118 0.0000 0.0000 16069.6359 -52483.0700 334.2886 -562.7317 -558.1928 240990.2116 TIMING: 40 CPU: 28.1602, 0.107053/step Wall: 28.1602, 0.107053/step, 0.00624476 hours remaining, 70135 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 -77473.2331 6491.1752 0.0000 0.0000 16126.1240 -52486.9235 335.4637 -501.7306 -490.4916 240990.2116 ENERGY: 41 398.4545 1030.5750 895.5181 56.8212 -77503.9926 6544.7170 0.0000 0.0000 16093.8334 -52484.0734 334.7920 -433.2796 -412.9879 240990.2116 ENERGY: 42 413.2104 1075.9624 897.9814 57.0519 -77524.8825 6592.7100 0.0000 0.0000 16009.9874 -52477.9791 333.0478 -351.8526 -328.6878 240990.2116 ENERGY: 43 411.5783 1114.3571 900.9300 57.0052 -77547.0327 6630.8744 0.0000 0.0000 15957.4317 -52474.8561 331.9545 -262.8337 -245.1891 240990.2116 ENERGY: 44 399.9345 1101.5174 902.7594 56.7101 -77575.8225 6657.5965 0.0000 0.0000 15980.3872 -52476.9176 332.4320 -183.5765 -174.4025 240990.2116 ENERGY: 45 389.3562 1053.9569 903.4893 56.4786 -77609.8035 6674.4274 0.0000 0.0000 16050.7461 -52481.3490 333.8957 -130.0852 -124.9459 240990.2116 ENERGY: 46 381.2736 1027.8433 904.2930 56.8815 -77643.7493 6683.9850 0.0000 0.0000 16105.5339 -52483.9389 335.0354 -105.7644 -97.9782 240990.2116 ENERGY: 47 372.0212 1058.3179 906.1885 58.2686 -77671.9522 6687.9078 0.0000 0.0000 16106.4407 -52482.8075 335.0542 -103.2874 -91.0152 240990.2116 ENERGY: 48 363.2635 1122.3080 909.0079 60.3501 -77689.6407 6686.4984 0.0000 0.0000 16068.9960 -52479.2169 334.2753 -113.9177 -100.5458 240990.2116 ENERGY: 49 359.3479 1161.3691 911.5919 62.3268 -77694.4055 6679.0747 0.0000 0.0000 16044.1064 -52476.5888 333.7575 -130.7801 -120.5478 240990.2116 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 18=1.2 dCurOverload=1.19996 max=4.85251 avg=4.04388 Info: Refinement at overLoad=1.02 Info: min = 3.97102 processor 61 Info: max = 4.85251 processor 63 Info: total = 258.809 average = 4.04388 Info: Refine: No solution found for overLoad = 1.02 Info: Refinement at overLoad=1.2 Info: min = 3.97102 processor 61 Info: max = 4.85251 processor 63 Info: total = 258.809 average = 4.04388 Info: Testing curOverload 9=1.11 [min,max]=0, 18 Info: Refinement at overLoad=1.11 Info: min = 3.98669 processor 49 Info: max = 4.4325 processor 63 Info: total = 258.809 average = 4.04388 Info: Testing curOverload 4=1.06 [min,max]=0, 9 Info: Refinement at overLoad=1.06 Info: min = 3.98669 processor 49 Info: max = 4.22693 processor 63 Info: total = 258.809 average = 4.04388 Info: Testing curOverload 2=1.04 [min,max]=0, 4 Info: Refinement at overLoad=1.04 Info: min = 3.98669 processor 49 Info: max = 4.20418 processor 57 Info: total = 258.809 average = 4.04388 Info: Testing curOverload 1=1.03 [min,max]=0, 2 Info: Refinement at overLoad=1.03 Info: min = 3.99672 processor 48 Info: max = 4.1652 processor 55 Info: total = 258.809 average = 4.04388 Alg7 finish time: 0.094261. Info: Initial time: 64 CPUs 0.108026 s/step 0.625149 days/ns 70855 kB memory TIMING: 50 CPU: 29.4113, 0.125108/step Wall: 29.4113, 0.125108/step, 0.00695044 hours remaining, 70855 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 50 358.0264 1141.0221 912.9842 63.4317 -77687.4257 6665.5165 0.0000 0.0000 16068.8265 -52477.6184 334.2718 -146.2265 -138.9751 240990.2116 ENERGY: 51 353.1196 1085.0695 913.1889 63.3490 -77673.1205 6648.0821 0.0000 0.0000 16128.9439 -52481.3675 335.5224 -149.9146 -140.9580 240990.2116 ENERGY: 52 346.6843 1048.9884 912.7179 62.2070 -77657.7664 6630.3831 0.0000 0.0000 16173.0557 -52483.7299 336.4400 -134.3701 -119.6392 240990.2116 ENERGY: 53 349.6320 1061.2560 911.7720 60.3753 -77646.9600 6613.8341 0.0000 0.0000 16167.9173 -52482.1733 336.3331 -101.1689 -82.4617 240990.2116 ENERGY: 54 365.8927 1097.5682 910.2072 58.3468 -77641.9859 6597.1805 0.0000 0.0000 16134.3985 -52478.3920 335.6358 -59.4736 -42.4797 240990.2116 ENERGY: 55 382.4144 1113.5007 908.1896 56.6383 -77640.8060 6578.9826 0.0000 0.0000 16124.5869 -52476.4934 335.4317 -18.4550 -7.1700 240990.2116 ENERGY: 56 382.5347 1094.9668 906.6678 55.6670 -77642.5673 6559.5734 0.0000 0.0000 16164.5282 -52478.6295 336.2626 13.7007 20.6231 240990.2116 ENERGY: 57 367.2736 1069.9176 906.9554 55.6944 -77649.3008 6541.4893 0.0000 0.0000 16225.8025 -52482.1681 337.5373 28.8217 35.6504 240990.2116 ENERGY: 58 354.7657 1071.8504 909.4644 56.7746 -77663.5791 6526.8076 0.0000 0.0000 16261.0647 -52482.8517 338.2708 19.2996 28.0737 240990.2116 ENERGY: 59 356.7073 1099.7777 912.9111 58.6999 -77685.1247 6515.3062 0.0000 0.0000 16261.6990 -52480.0235 338.2840 -16.4676 -7.7765 240990.2116 TIMING: 60 CPU: 30.5033, 0.109201/step Wall: 30.5033, 0.109202/step, 0.00576341 hours remaining, 70855 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 -77710.5352 6506.3057 0.0000 0.0000 16267.0305 -52477.3312 338.3949 -69.0801 -63.5544 240990.2116 ENERGY: 61 362.9266 1104.1005 914.7818 63.3313 -77736.3878 6500.1012 0.0000 0.0000 16312.4441 -52478.7023 339.3396 -125.0487 -122.9177 240990.2116 ENERGY: 62 355.1122 1068.2268 912.3480 65.1771 -77759.5968 6497.6918 0.0000 0.0000 16378.0517 -52482.9892 340.7044 -176.3998 -172.8598 240990.2116 ENERGY: 63 355.4019 1053.7793 909.7304 66.3369 -77775.6750 6499.4174 0.0000 0.0000 16405.9768 -52485.0322 341.2853 -216.4684 -206.6980 240990.2116 ENERGY: 64 367.6243 1081.3871 908.7553 66.5594 -77779.1470 6503.8335 0.0000 0.0000 16368.5703 -52482.4171 340.5072 -235.3546 -218.7894 240990.2116 ENERGY: 65 377.2748 1125.7082 910.0459 65.5921 -77765.7898 6508.1063 0.0000 0.0000 16300.6173 -52478.4453 339.0936 -221.3801 -202.7415 240990.2116 ENERGY: 66 371.4415 1144.2315 912.9835 63.4300 -77735.5641 6510.2759 0.0000 0.0000 16255.4513 -52477.7505 338.1540 -173.2015 -157.4649 240990.2116 ENERGY: 67 357.6973 1125.3167 916.4880 60.4866 -77694.1820 6510.5759 0.0000 0.0000 16243.1325 -52480.4849 337.8978 -104.9134 -93.0749 240990.2116 ENERGY: 68 354.4061 1099.4205 919.7701 57.5127 -77651.2848 6509.9604 0.0000 0.0000 16227.5858 -52482.6293 337.5744 -36.7734 -26.1543 240990.2116 ENERGY: 69 365.5255 1103.1245 922.4029 55.4316 -77616.8415 6509.1441 0.0000 0.0000 16179.9244 -52481.2883 336.5829 20.9972 33.0933 240990.2116 TIMING: 70 CPU: 31.5879, 0.108458/step Wall: 31.5879, 0.108458/step, 0.00542289 hours remaining, 70855 kB of memory in use. 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 -77598.6796 6508.3796 0.0000 0.0000 16118.2119 -52477.8994 335.2991 72.2626 84.5545 240990.2116 ENERGY: 71 373.9316 1175.5243 923.6876 56.7461 -77601.5169 6507.1362 0.0000 0.0000 16088.3218 -52476.1694 334.6773 118.4829 127.4817 240990.2116 ENERGY: 72 368.3321 1177.9426 921.6032 59.7693 -77625.5403 6505.7662 0.0000 0.0000 16114.6419 -52477.4850 335.2248 151.2445 155.4819 240990.2116 ENERGY: 73 373.9709 1144.6233 918.4848 62.7975 -77665.9359 6506.4990 0.0000 0.0000 16179.4316 -52480.1288 336.5726 161.2385 163.3644 240990.2116 ENERGY: 74 387.9676 1106.8168 915.7373 64.5202 -77713.3554 6510.7333 0.0000 0.0000 16245.7310 -52481.8493 337.9518 148.9934 154.2106 240990.2116 ENERGY: 75 391.8254 1098.5707 914.3014 64.4260 -77755.9519 6516.0859 0.0000 0.0000 16288.5202 -52482.2222 338.8420 124.3904 135.4510 240990.2116 ENERGY: 76 377.2865 1126.5483 914.0259 63.0607 -77782.8556 6517.8703 0.0000 0.0000 16302.0405 -52482.0233 339.1232 94.8432 110.3230 240990.2116 ENERGY: 77 358.7548 1167.7045 913.9967 61.5590 -77787.5508 6513.2744 0.0000 0.0000 16290.9445 -52481.3168 338.8924 61.4427 76.9982 240990.2116 ENERGY: 78 354.0164 1190.6869 913.4468 60.8373 -77769.3948 6502.8010 0.0000 0.0000 16267.5885 -52480.0180 338.4065 24.1871 36.4396 240990.2116 ENERGY: 79 360.3642 1181.0095 912.4009 61.1297 -77733.0979 6488.8552 0.0000 0.0000 16250.0518 -52479.2866 338.0417 -10.5290 -1.7789 240990.2116 TIMING: 80 CPU: 32.6642, 0.107624/step Wall: 32.6642, 0.107624/step, 0.00508227 hours remaining, 70855 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 -77686.7039 6473.9125 0.0000 0.0000 16246.4229 -52480.3174 337.9662 -33.0157 -25.0678 240990.2116 ENERGY: 81 350.0885 1132.5899 910.9702 63.3034 -77639.1053 6459.4707 0.0000 0.0000 16240.5308 -52482.1518 337.8437 -40.5941 -30.5878 240990.2116 ENERGY: 82 345.8916 1141.1383 910.7603 64.2087 -77597.6824 6446.1506 0.0000 0.0000 16207.6006 -52481.9323 337.1586 -39.4439 -27.2919 240990.2116 ENERGY: 83 361.4232 1166.4831 910.1695 64.3293 -77567.3882 6434.0022 0.0000 0.0000 16152.2857 -52478.6951 336.0079 -35.7207 -23.5011 240990.2116 ENERGY: 84 384.3488 1177.1163 908.6416 63.4113 -77550.9607 6422.3089 0.0000 0.0000 16119.6118 -52475.5220 335.3282 -27.1223 -17.2084 240990.2116 ENERGY: 85 389.9491 1153.4708 906.2096 61.8402 -77549.1816 6409.5787 0.0000 0.0000 16151.6830 -52476.4501 335.9954 -10.5035 -2.8185 240990.2116 ENERGY: 86 373.7536 1112.8915 903.5110 60.4957 -77560.5536 6395.3265 0.0000 0.0000 16233.1963 -52481.3790 337.6911 8.3571 16.4134 240990.2116 ENERGY: 87 358.4862 1097.9402 901.1518 60.0866 -77580.6901 6382.0638 0.0000 0.0000 16295.8365 -52485.1250 338.9941 17.8943 29.5933 240990.2116 ENERGY: 88 364.6654 1132.2384 899.0670 60.6348 -77602.2908 6372.8641 0.0000 0.0000 16289.5261 -52483.2949 338.8629 15.3306 29.8227 240990.2116 ENERGY: 89 384.1404 1190.2533 896.6126 61.5171 -77617.2848 6368.0794 0.0000 0.0000 16238.2724 -52478.4097 337.7967 9.0561 22.0632 240990.2116 TIMING: 90 CPU: 33.7412, 0.107709/step Wall: 33.7412, 0.107709/step, 0.00478706 hours remaining, 70855 kB of memory in use. 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 -77619.9869 6366.4120 0.0000 0.0000 16207.6552 -52476.4038 337.1598 10.9059 19.1718 240990.2116 ENERGY: 91 380.7538 1205.2938 890.4203 61.4179 -77609.9834 6367.2684 0.0000 0.0000 16225.7009 -52479.1282 337.5352 22.6966 27.5770 240990.2116 ENERGY: 92 367.4011 1165.3617 888.8625 60.0937 -77592.4681 6371.5628 0.0000 0.0000 16256.5051 -52482.6812 338.1760 35.2636 41.2414 240990.2116 ENERGY: 93 370.0706 1142.2204 889.7331 58.6549 -77575.7845 6380.5870 0.0000 0.0000 16251.8709 -52482.6476 338.0796 40.2316 50.2634 240990.2116 ENERGY: 94 384.3570 1148.0777 892.7759 58.0451 -77567.6234 6393.8366 0.0000 0.0000 16211.1924 -52479.3387 337.2333 37.3863 50.1395 240990.2116 ENERGY: 95 393.2111 1158.3765 896.6798 58.9885 -77571.6947 6408.6740 0.0000 0.0000 16178.8806 -52476.8843 336.5612 29.7356 41.1923 240990.2116 ENERGY: 96 391.9414 1143.9521 900.0635 61.5663 -77586.7183 6422.5281 0.0000 0.0000 16188.4768 -52478.1900 336.7608 14.2798 22.5109 240990.2116 ENERGY: 97 392.0560 1108.3808 902.4610 65.0753 -77607.1874 6434.1149 0.0000 0.0000 16223.5907 -52481.5088 337.4913 -15.3697 -8.0637 240990.2116 ENERGY: 98 400.6824 1086.3940 904.3276 68.3806 -77626.2534 6443.3696 0.0000 0.0000 16240.1557 -52482.9435 337.8358 -57.4697 -47.2069 240990.2116 ENERGY: 99 408.0284 1103.1540 906.1156 70.5378 -77638.3326 6451.2848 0.0000 0.0000 16217.8071 -52481.4048 337.3709 -97.1733 -82.6806 240990.2116 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 3008 Info: Balancing from 0 = 1.02 to 3=1.05 dCurOverload=1.04564 max=4.43897 avg=4.24522 Info: Refinement at overLoad=1.02 Info: min = 4.13368 processor 1 Info: max = 4.32353 processor 55 Info: total = 271.694 average = 4.24522 TIMING: 100 CPU: 34.8542, 0.111297/step Wall: 34.8542, 0.111297/step, 0.00463737 hours remaining, 70855 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 -77639.6386 6458.3859 0.0000 0.0000 16176.7827 -52479.2281 336.5175 -118.2227 -102.7768 240990.2116 ENERGY: 101 390.3782 1170.8960 908.0078 70.1539 -77628.5263 6463.3488 0.0000 0.0000 16146.8104 -52478.9313 335.8940 -120.7441 -108.6590 240990.2116 ENERGY: 102 390.1598 1162.7635 907.4942 67.6798 -77605.9094 6464.3254 0.0000 0.0000 16133.3721 -52480.1147 335.6145 -118.4224 -110.4663 240990.2116 ENERGY: 103 406.1703 1135.1634 906.7384 64.0336 -77575.0008 6460.5851 0.0000 0.0000 16121.4897 -52480.8205 335.3673 -121.0432 -113.6105 240990.2116 ENERGY: 104 421.0318 1117.8193 906.4043 60.0598 -77539.5192 6452.8817 0.0000 0.0000 16100.7747 -52480.5476 334.9364 -123.4267 -112.8311 240990.2116 ENERGY: 105 418.1715 1124.8819 906.4506 56.9238 -77501.9855 6441.9504 0.0000 0.0000 16073.4519 -52480.1554 334.3680 -116.8233 -102.4680 240990.2116 ENERGY: 106 403.6050 1146.8431 906.3585 55.4419 -77463.7265 6427.1478 0.0000 0.0000 16044.3941 -52479.9362 333.7635 -103.4936 -88.0083 240990.2116 ENERGY: 107 396.0982 1163.8011 905.7202 55.6716 -77426.1679 6407.9748 0.0000 0.0000 16017.7255 -52479.1765 333.2087 -93.0227 -79.8238 240990.2116 ENERGY: 108 400.1473 1163.9694 904.6623 57.0503 -77392.2864 6384.9918 0.0000 0.0000 16003.2962 -52478.1691 332.9086 -90.5146 -80.1986 240990.2116 ENERGY: 109 400.7821 1152.9023 903.9049 58.8021 -77366.4668 6359.3767 0.0000 0.0000 16012.4250 -52478.2737 333.0985 -90.1338 -80.9984 240990.2116 TIMING: 110 CPU: 35.9167, 0.106249/step Wall: 35.9167, 0.106249/step, 0.00413192 hours remaining, 70855 kB of memory in use. 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 -77352.7905 6333.3754 0.0000 0.0000 16042.0029 -52479.6580 333.7138 -83.6152 -73.5984 240990.2116 ENERGY: 111 369.7257 1152.5013 905.6580 61.3239 -77353.0378 6309.9838 0.0000 0.0000 16073.2132 -52480.6318 334.3630 -69.8288 -59.0422 240990.2116 ENERGY: 112 366.9599 1164.5220 907.1502 61.8940 -77365.8181 6291.3221 0.0000 0.0000 16094.2132 -52479.7566 334.7999 -54.6198 -45.3232 240990.2116 ENERGY: 113 378.8595 1164.9400 907.2800 62.2919 -77387.2189 6277.9614 0.0000 0.0000 16117.5977 -52478.2884 335.2863 -42.1855 -36.6226 240990.2116 ENERGY: 114 386.5697 1146.7218 905.2278 62.8819 -77411.7056 6268.8402 0.0000 0.0000 16162.6885 -52478.7757 336.2243 -33.8519 -31.1139 240990.2116 ENERGY: 115 378.0287 1124.5348 901.1813 63.9297 -77433.1201 6261.6419 0.0000 0.0000 16222.3865 -52481.4172 337.4662 -33.4293 -29.7784 240990.2116 ENERGY: 116 364.5766 1121.0459 896.0625 65.3433 -77446.0951 6254.6186 0.0000 0.0000 16260.9117 -52483.5365 338.2676 -47.0008 -39.5588 240990.2116 ENERGY: 117 365.7420 1143.7610 891.1431 66.6794 -77447.6921 6247.9534 0.0000 0.0000 16249.7778 -52482.6354 338.0360 -77.0483 -65.4046 240990.2116 ENERGY: 118 383.0216 1176.1204 887.7301 67.4874 -77437.5351 6242.2400 0.0000 0.0000 16201.3831 -52479.5525 337.0293 -115.6406 -102.3018 240990.2116 ENERGY: 119 397.8241 1192.1032 886.7907 67.6124 -77416.8834 6237.2757 0.0000 0.0000 16157.5721 -52477.7053 336.1179 -150.1810 -137.4706 240990.2116 TIMING: 120 CPU: 37.0208, 0.110409/step Wall: 37.0208, 0.110409/step, 0.00398698 hours remaining, 70855 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 -77387.9641 6233.1629 0.0000 0.0000 16143.4562 -52478.9772 335.8243 -172.2818 -160.5637 240990.2116 ENERGY: 121 383.5133 1156.5061 892.7405 66.7459 -77353.9886 6230.7955 0.0000 0.0000 16142.2840 -52481.4033 335.7999 -182.8332 -170.3516 240990.2116 ENERGY: 122 378.0209 1142.1668 897.6717 66.5848 -77319.3205 6231.0710 0.0000 0.0000 16122.2241 -52481.5812 335.3826 -183.9320 -169.7054 240990.2116 ENERGY: 123 382.2993 1144.2158 901.8284 67.0067 -77289.3602 6234.5605 0.0000 0.0000 16080.1765 -52479.2729 334.5079 -171.6145 -156.8208 240990.2116 ENERGY: 124 384.3770 1147.3991 904.2976 68.0359 -77268.7993 6240.9902 0.0000 0.0000 16046.3194 -52477.3801 333.8036 -138.3045 -126.1115 240990.2116 ENERGY: 125 377.2536 1136.2658 905.1206 69.6033 -77260.0825 6248.3997 0.0000 0.0000 16045.1297 -52478.3098 333.7788 -87.6859 -79.4319 240990.2116 ENERGY: 126 370.1747 1116.4586 905.0240 71.5605 -77262.3789 6254.3150 0.0000 0.0000 16064.0603 -52480.7858 334.1726 -34.6471 -28.9587 240990.2116 ENERGY: 127 374.9232 1108.5996 905.0173 73.4825 -77271.8346 6257.7619 0.0000 0.0000 16070.4103 -52481.6399 334.3047 6.8044 13.2258 240990.2116 ENERGY: 128 387.7811 1122.4290 905.8695 74.6649 -77282.6260 6258.8154 0.0000 0.0000 16052.9960 -52480.0702 333.9425 35.6667 44.3464 240990.2116 ENERGY: 129 393.4511 1145.2910 907.6788 74.5161 -77289.1944 6257.0563 0.0000 0.0000 16032.8170 -52478.3840 333.5227 57.1925 66.8434 240990.2116 TIMING: 130 CPU: 38.0928, 0.107201/step Wall: 38.0928, 0.107201/step, 0.00357338 hours remaining, 70855 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 130 385.3230 1156.6450 909.8113 73.0014 -77288.2700 6252.0161 0.0000 0.0000 16032.7909 -52478.6823 333.5221 70.4172 79.6181 240990.2116 ENERGY: 131 373.8562 1149.9006 911.3047 70.6237 -77279.9619 6244.6800 0.0000 0.0000 16049.3131 -52480.2835 333.8658 67.3622 76.3262 240990.2116 ENERGY: 132 372.1116 1137.5783 911.4625 67.9504 -77267.3054 6236.9241 0.0000 0.0000 16060.2271 -52481.0514 334.0929 41.2552 51.7220 240990.2116 ENERGY: 133 379.0374 1136.9525 910.1800 65.3146 -77254.6053 6229.6934 0.0000 0.0000 16053.0511 -52480.3762 333.9436 -5.3033 7.8543 240990.2116 ENERGY: 134 382.8930 1153.0154 907.9342 63.0076 -77245.0458 6223.0382 0.0000 0.0000 16035.9463 -52479.2112 333.5878 -60.6320 -46.1281 240990.2116 ENERGY: 135 378.2728 1172.6783 905.6860 61.4504 -77239.2792 6217.3865 0.0000 0.0000 16025.1764 -52478.6287 333.3637 -112.9663 -100.1676 240990.2116 ENERGY: 136 372.4811 1175.0996 904.6113 61.0074 -77235.4597 6213.6070 0.0000 0.0000 16029.7691 -52478.8843 333.4593 -155.7203 -147.1271 240990.2116 ENERGY: 137 373.8480 1152.4109 905.4608 61.8584 -77231.0375 6211.6380 0.0000 0.0000 16045.9883 -52479.8330 333.7967 -187.4503 -182.3988 240990.2116 ENERGY: 138 379.8109 1121.4810 907.9229 64.0641 -77224.3390 6210.0651 0.0000 0.0000 16060.1610 -52480.8340 334.0915 -206.4380 -201.6953 240990.2116 ENERGY: 139 381.0781 1109.5249 910.6593 67.3459 -77215.5182 6207.5947 0.0000 0.0000 16058.3222 -52480.9930 334.0533 -209.5475 -202.1994 240990.2116 TIMING: 140 CPU: 39.171, 0.107821/step Wall: 39.171, 0.107821/step, 0.00329454 hours remaining, 70855 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 140 374.9068 1125.4396 912.0817 70.6689 -77206.3562 6204.3601 0.0000 0.0000 16038.9665 -52479.9326 333.6506 -195.0887 -185.2421 240990.2116 ENERGY: 141 368.8373 1148.9802 911.1694 72.5098 -77198.9054 6201.0663 0.0000 0.0000 16017.8976 -52478.4449 333.2123 -166.8224 -156.9570 240990.2116 ENERGY: 142 370.3914 1151.1328 907.9695 71.9309 -77193.5491 6197.7058 0.0000 0.0000 16016.3420 -52478.0766 333.1800 -132.2588 -124.1567 240990.2116 ENERGY: 143 377.2257 1125.5157 903.7120 69.2987 -77188.3495 6194.2690 0.0000 0.0000 16038.6211 -52479.7074 333.6434 -96.9317 -88.7548 240990.2116 ENERGY: 144 380.8141 1097.1221 900.1394 65.9257 -77179.5065 6191.6721 0.0000 0.0000 16061.7550 -52482.0781 334.1247 -59.7178 -47.8791 240990.2116 ENERGY: 145 378.4061 1095.6875 898.4336 63.1949 -77162.6887 6190.8484 0.0000 0.0000 16053.3032 -52482.8150 333.9488 -17.3703 -0.9145 240990.2116 ENERGY: 146 376.8638 1121.6075 898.7195 61.9498 -77134.7547 6191.3612 0.0000 0.0000 16003.1738 -52481.0791 332.9060 29.2380 47.0325 240990.2116 ENERGY: 147 382.8581 1145.7271 900.3333 62.3050 -77095.8262 6191.1476 0.0000 0.0000 15934.7873 -52478.6677 331.4834 73.3093 88.3065 240990.2116 ENERGY: 148 393.0999 1143.6978 902.3948 63.6910 -77050.4293 6187.8890 0.0000 0.0000 15881.8584 -52477.7983 330.3824 107.7101 117.8051 240990.2116 ENERGY: 149 398.3394 1122.8258 904.1515 65.2070 -77006.9838 6180.9460 0.0000 0.0000 15856.5021 -52479.0120 329.8549 125.7306 132.9567 240990.2116 Info: Benchmark time: 64 CPUs 0.107777 s/step 0.623708 days/ns 70855 kB memory TIMING: 150 CPU: 40.2432, 0.107221/step Wall: 40.2432, 0.107221/step, 0.00297837 hours remaining, 70855 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 150 395.2449 1112.3125 905.0229 66.2387 -76974.5729 6172.4092 0.0000 0.0000 15842.9971 -52480.3476 329.5740 124.2921 131.7514 240990.2116 ENERGY: 151 389.6070 1130.0801 904.6692 66.7009 -76959.8469 6165.4044 0.0000 0.0000 15823.5893 -52479.7960 329.1702 102.1321 111.0886 240990.2116 ENERGY: 152 387.3081 1162.1923 903.2427 66.6913 -76964.1821 6161.0455 0.0000 0.0000 15805.8682 -52477.8339 328.8016 60.9454 69.7870 240990.2116 ENERGY: 153 386.5978 1176.6567 901.6014 66.1807 -76982.4501 6158.3041 0.0000 0.0000 15816.0238 -52477.0855 329.0128 5.9494 13.0184 240990.2116 ENERGY: 154 382.3050 1156.7564 900.9303 65.1309 -77004.0330 6155.8973 0.0000 0.0000 15863.9737 -52479.0394 330.0103 -53.7155 -47.2855 240990.2116 ENERGY: 155 375.1716 1118.3407 901.9643 63.7773 -77017.4336 6153.2671 0.0000 0.0000 15922.6412 -52482.2715 331.2308 -107.0209 -98.1033 240990.2116 ENERGY: 156 372.4201 1094.0922 904.6232 62.6322 -77015.5642 6150.0213 0.0000 0.0000 15948.0792 -52483.6962 331.7599 -143.4895 -130.3495 240990.2116 ENERGY: 157 378.1529 1102.4214 908.1666 62.1256 -76998.6215 6145.2075 0.0000 0.0000 15920.4916 -52482.0560 331.1860 -156.6313 -140.7765 240990.2116 ENERGY: 158 386.7473 1131.8990 911.6474 62.3172 -76972.2556 6138.4953 0.0000 0.0000 15862.0537 -52479.0956 329.9704 -143.1655 -128.7020 240990.2116 ENERGY: 159 388.8473 1156.0481 914.4446 63.0021 -76943.9916 6130.7667 0.0000 0.0000 15813.3605 -52477.5222 328.9574 -106.0439 -95.8101 240990.2116 TIMING: 160 CPU: 41.3282, 0.108496/step Wall: 41.3282, 0.108496/step, 0.00271239 hours remaining, 70855 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 1159.9553 916.5410 63.9694 -76920.6110 6122.9048 0.0000 0.0000 15796.7980 -52478.0749 328.6129 -55.5198 -49.4850 240990.2116 ENERGY: 161 374.0470 1149.5150 918.3707 65.1002 -76906.5970 6114.9956 0.0000 0.0000 15804.9665 -52479.6020 328.7828 -6.2354 -1.6085 240990.2116 ENERGY: 162 370.0997 1141.3068 920.4361 66.3066 -76903.0104 6108.2236 0.0000 0.0000 15816.0719 -52480.5657 329.0138 32.6512 39.1169 240990.2116 ENERGY: 163 368.8307 1147.4112 922.8559 67.4090 -76906.6785 6104.1859 0.0000 0.0000 15815.6553 -52480.3305 329.0052 60.2269 70.1801 240990.2116 ENERGY: 164 364.7324 1165.6751 925.1251 68.0712 -76910.7884 6101.9401 0.0000 0.0000 15805.5893 -52479.6551 328.7958 77.9533 90.5628 240990.2116 ENERGY: 165 358.0178 1182.6302 926.5008 67.9665 -76907.9031 6098.9162 0.0000 0.0000 15794.3796 -52479.4920 328.5626 84.5133 98.3770 240990.2116 ENERGY: 166 355.9637 1186.8156 926.5645 67.0366 -76894.1182 6093.6766 0.0000 0.0000 15784.2598 -52479.8013 328.3521 78.4755 92.7390 240990.2116 ENERGY: 167 363.4021 1179.2822 925.2657 65.4622 -76871.5869 6086.8832 0.0000 0.0000 15771.5803 -52479.7112 328.0883 62.0171 76.3352 240990.2116 ENERGY: 168 375.2132 1171.1375 922.6972 63.4667 -76847.5593 6079.1633 0.0000 0.0000 15756.8079 -52479.0734 327.7810 39.0803 52.7300 240990.2116 ENERGY: 169 381.5813 1171.8292 919.2177 61.4261 -76830.6346 6071.1113 0.0000 0.0000 15746.9747 -52478.4943 327.5765 12.0702 23.4933 240990.2116 TIMING: 170 CPU: 42.4042, 0.107599/step Wall: 42.4042, 0.107599/step, 0.00239109 hours remaining, 70855 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 170 379.1518 1179.4044 915.6928 60.1188 -76826.4495 6063.9838 0.0000 0.0000 15749.9398 -52478.1580 327.6381 -20.2849 -12.7324 240990.2116 ENERGY: 171 373.3627 1182.1856 913.1692 60.4385 -76835.8776 6057.9931 0.0000 0.0000 15770.5212 -52478.2074 328.0663 -63.5984 -59.8916 240990.2116 ENERGY: 172 370.1282 1170.9930 912.2317 62.6458 -76855.2990 6051.8806 0.0000 0.0000 15808.7032 -52478.7164 328.8606 -119.7858 -118.0652 240990.2116 ENERGY: 173 369.2007 1149.3887 912.7480 66.0092 -76879.1572 6045.2319 0.0000 0.0000 15856.6917 -52479.8870 329.8588 -181.9986 -178.5800 240990.2116 ENERGY: 174 367.4403 1132.3115 914.0320 69.1654 -76902.0957 6039.6895 0.0000 0.0000 15898.5030 -52480.9540 330.7286 -234.6610 -226.6370 240990.2116 ENERGY: 175 365.3736 1132.3474 915.2561 70.7596 -76920.9148 6036.1196 0.0000 0.0000 15920.2339 -52480.8246 331.1807 -265.2222 -252.7520 240990.2116 ENERGY: 176 366.4962 1144.5554 915.8559 70.0119 -76935.1742 6033.8475 0.0000 0.0000 15925.0309 -52479.3764 331.2805 -269.0449 -255.2622 240990.2116 ENERGY: 177 370.7602 1149.1158 915.7612 67.1824 -76946.5266 6032.2434 0.0000 0.0000 15933.3344 -52478.1291 331.4532 -246.5517 -235.0896 240990.2116 ENERGY: 178 373.0417 1134.8172 915.4396 63.6698 -76957.4032 6030.5541 0.0000 0.0000 15961.0646 -52478.8163 332.0301 -204.0381 -195.3065 240990.2116 ENERGY: 179 369.7474 1116.3361 915.4242 61.3446 -76970.0440 6027.7915 0.0000 0.0000 15998.6271 -52480.7731 332.8115 -151.3083 -143.4846 240990.2116 TIMING: 180 CPU: 43.4832, 0.107904/step Wall: 43.4832, 0.107904/step, 0.00209813 hours remaining, 70855 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 180 363.9165 1119.8271 915.6640 61.4048 -76986.1838 6023.5487 0.0000 0.0000 16020.2052 -52481.6176 333.2603 -99.4891 -90.8893 240990.2116 ENERGY: 181 361.0529 1152.1582 915.5982 63.6883 -77006.3433 6018.8901 0.0000 0.0000 16014.5969 -52480.3587 333.1437 -55.4475 -46.5803 240990.2116 ENERGY: 182 361.6686 1192.4462 914.6901 66.9464 -77028.9965 6016.0842 0.0000 0.0000 15998.5968 -52478.5641 332.8108 -19.4189 -11.6589 240990.2116 ENERGY: 183 361.3456 1215.0494 912.9851 69.7030 -77050.5495 6016.8669 0.0000 0.0000 15996.1646 -52478.4348 332.7602 11.6775 18.4476 240990.2116 ENERGY: 184 357.9244 1213.8896 911.5366 71.0391 -77066.3151 6021.9815 0.0000 0.0000 16009.9689 -52479.9750 333.0474 41.0463 48.7478 240990.2116 ENERGY: 185 354.9524 1202.1084 911.9245 70.8394 -77073.0902 6031.7305 0.0000 0.0000 16020.3330 -52481.2020 333.2630 70.4335 81.2804 240990.2116 ENERGY: 186 356.0980 1193.5229 914.9727 69.5390 -77071.4841 6045.6830 0.0000 0.0000 16010.9739 -52480.6947 333.0683 101.0268 114.9945 240990.2116 ENERGY: 187 358.9043 1188.7018 920.1218 67.8149 -77065.9918 6062.4361 0.0000 0.0000 15988.8579 -52479.1550 332.6082 133.2266 147.9373 240990.2116 ENERGY: 188 358.0004 1179.9499 925.8152 66.3851 -77062.5940 6079.1607 0.0000 0.0000 15974.6973 -52478.5855 332.3136 162.5839 175.6076 240990.2116 ENERGY: 189 353.8468 1167.2168 930.0920 65.7367 -77065.0133 6092.1867 0.0000 0.0000 15976.1857 -52479.7486 332.3446 178.6898 189.2268 240990.2116 TIMING: 190 CPU: 44.5582, 0.107503/step Wall: 44.5582, 0.107503/step, 0.00179172 hours remaining, 70855 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 190 353.6211 1161.7451 931.1093 65.8597 -77072.2760 6099.8295 0.0000 0.0000 15979.3029 -52480.8083 332.4095 172.4767 181.7927 240990.2116 ENERGY: 191 361.4164 1169.2999 927.7951 66.3021 -77079.1709 6102.7432 0.0000 0.0000 15971.5707 -52480.0434 332.2486 144.6594 153.5496 240990.2116 ENERGY: 192 371.1868 1177.4997 920.6047 66.5639 -77079.7319 6102.2735 0.0000 0.0000 15962.9658 -52478.6376 332.0696 103.5175 111.6082 240990.2116 ENERGY: 193 373.5378 1169.7112 911.7119 66.5019 -77071.6727 6100.2201 0.0000 0.0000 15971.0823 -52478.9076 332.2384 58.1560 65.5277 240990.2116 ENERGY: 194 368.2439 1148.3411 904.1581 66.3838 -77058.2539 6098.5947 0.0000 0.0000 15991.6900 -52480.8423 332.6671 13.3003 21.6107 240990.2116 ENERGY: 195 365.0148 1134.9833 900.3675 66.5100 -77046.9798 6099.2584 0.0000 0.0000 15998.9492 -52481.8966 332.8182 -28.5078 -17.7553 240990.2116 ENERGY: 196 370.4657 1144.2017 901.0110 66.8098 -77046.0195 6103.8107 0.0000 0.0000 15979.4819 -52480.2387 332.4132 -60.6761 -48.0742 240990.2116 ENERGY: 197 379.4614 1163.4587 904.9237 66.8510 -77060.5288 6112.8110 0.0000 0.0000 15955.4011 -52477.6218 331.9122 -73.5654 -61.5414 240990.2116 ENERGY: 198 383.6360 1166.1437 909.8703 66.1993 -77090.0071 6124.9962 0.0000 0.0000 15961.9949 -52477.1667 332.0494 -63.1209 -53.8756 240990.2116 ENERGY: 199 384.4049 1142.3638 913.5875 64.8130 -77128.7582 6137.6888 0.0000 0.0000 16006.4761 -52479.4242 332.9747 -38.1371 -31.6753 240990.2116 TIMING: 200 CPU: 45.6797, 0.112142/step Wall: 45.6797, 0.112142/step, 0.00155752 hours remaining, 70855 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 200 390.1989 1111.1034 914.6502 63.2267 -77168.7479 6148.2447 0.0000 0.0000 16059.4418 -52481.8821 334.0765 -14.6422 -8.9276 240990.2116 ENERGY: 201 400.9371 1101.3191 912.9905 62.3041 -77202.4631 6155.2681 0.0000 0.0000 16087.4372 -52482.2070 334.6589 -2.3072 5.0247 240990.2116 ENERGY: 202 403.2695 1123.9640 909.8631 62.6889 -77224.3868 6158.4193 0.0000 0.0000 16085.3995 -52480.7827 334.6165 1.7811 11.7629 240990.2116 ENERGY: 203 386.5996 1163.6899 907.1385 64.4396 -77231.8508 6157.5459 0.0000 0.0000 16072.7444 -52479.6929 334.3533 5.7284 16.9667 240990.2116 ENERGY: 204 359.5313 1195.7308 906.3952 67.0149 -77225.6657 6152.3558 0.0000 0.0000 16064.5852 -52480.0524 334.1835 9.8389 20.7799 240990.2116 ENERGY: 205 343.0065 1207.9907 908.2058 69.4962 -77209.5944 6143.1461 0.0000 0.0000 16056.9924 -52480.7567 334.0256 9.6305 19.9245 240990.2116 ENERGY: 206 347.1008 1206.0261 911.7566 71.0240 -77189.2018 6131.9989 0.0000 0.0000 16040.9291 -52480.3663 333.6914 7.1459 17.5877 240990.2116 ENERGY: 207 360.6411 1200.5088 915.2511 71.2840 -77169.5911 6121.6496 0.0000 0.0000 16021.0164 -52479.2401 333.2772 14.5041 25.4016 240990.2116 ENERGY: 208 366.0267 1196.7471 916.9436 70.6639 -77153.5919 6113.2327 0.0000 0.0000 16010.9835 -52478.9944 333.0685 41.3586 52.6036 240990.2116 ENERGY: 209 359.3559 1195.8687 916.0499 69.9177 -77141.2112 6106.2555 0.0000 0.0000 16013.9215 -52479.8420 333.1296 84.8266 96.2602 240990.2116 TIMING: 210 CPU: 47.1187, 0.143899/step Wall: 47.1187, 0.143899/step, 0.00159888 hours remaining, 70855 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 210 351.2636 1197.7750 913.1164 69.6665 -77130.6054 6099.5397 0.0000 0.0000 16018.7967 -52480.4475 333.2310 130.6730 142.6589 240990.2116 ENERGY: 211 350.9426 1199.8567 909.5623 70.1599 -77119.6643 6091.7080 0.0000 0.0000 16017.4372 -52479.9975 333.2027 164.8276 177.3837 240990.2116 ENERGY: 212 356.3199 1197.6560 906.6460 71.2360 -77107.7909 6081.5372 0.0000 0.0000 16015.0503 -52479.3455 333.1531 179.4777 191.7876 240990.2116 ENERGY: 213 361.0855 1190.6792 904.7124 72.2677 -77096.8994 6069.0035 0.0000 0.0000 16019.6872 -52479.4638 333.2496 170.4584 181.5898 240990.2116 ENERGY: 214 364.5235 1185.5811 903.2898 72.3381 -77091.0162 6055.6071 0.0000 0.0000 16029.8332 -52479.8434 333.4606 133.9191 143.7190 240990.2116 ENERGY: 215 368.9864 1189.6583 901.7440 70.8700 -77094.7357 6043.4498 0.0000 0.0000 16040.6575 -52479.3696 333.6858 69.9108 78.1762 240990.2116 ENERGY: 216 371.7152 1200.0148 899.8331 68.1841 -77110.9216 6034.2528 0.0000 0.0000 16058.6606 -52478.2610 334.0603 -13.7789 -7.0250 240990.2116 ENERGY: 217 367.0670 1203.2214 897.7729 65.3891 -77138.3349 6028.5267 0.0000 0.0000 16098.0580 -52478.2999 334.8799 -102.7859 -97.3450 240990.2116 ENERGY: 218 357.3526 1189.9236 896.0417 63.7737 -77170.5354 6025.9328 0.0000 0.0000 16157.1982 -52480.3129 336.1101 -184.4187 -179.2445 240990.2116 ENERGY: 219 354.1545 1166.8911 895.1803 64.1847 -77197.4102 6026.1565 0.0000 0.0000 16208.2021 -52482.6411 337.1711 -251.1395 -244.0652 240990.2116 TIMING: 220 CPU: 48.3442, 0.122552/step Wall: 48.3442, 0.122552/step, 0.00102127 hours remaining, 70855 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 220 364.3932 1151.4307 895.5527 66.6399 -77209.6833 6029.5977 0.0000 0.0000 16219.0746 -52482.9945 337.3973 -295.6639 -284.8401 240990.2116 ENERGY: 221 379.5927 1153.9516 897.0394 70.2283 -77203.4508 6036.6481 0.0000 0.0000 16184.9778 -52481.0128 336.6880 -308.7779 -294.0644 240990.2116 ENERGY: 222 385.5460 1166.9642 899.0085 73.4807 -77182.4492 6046.0937 0.0000 0.0000 16132.5717 -52478.7845 335.5978 -286.4311 -270.0525 240990.2116 ENERGY: 223 380.9785 1173.7635 900.7124 75.2184 -77157.0419 6055.5866 0.0000 0.0000 16092.6425 -52478.1401 334.7672 -238.4526 -223.4738 240990.2116 ENERGY: 224 378.9524 1167.4409 901.6554 75.2264 -77140.5750 6063.0339 0.0000 0.0000 16075.7356 -52478.5305 334.4155 -186.1734 -174.6671 240990.2116 ENERGY: 225 388.2172 1155.8928 901.7229 74.1268 -77143.9160 6067.3965 0.0000 0.0000 16078.0934 -52478.4665 334.4645 -149.6257 -141.1861 240990.2116 ENERGY: 226 400.8990 1148.0989 901.2475 72.7014 -77170.4389 6069.5377 0.0000 0.0000 16099.7905 -52478.1639 334.9159 -133.8613 -127.8181 240990.2116 ENERGY: 227 404.3080 1143.6575 900.9602 71.4476 -77214.0778 6071.4007 0.0000 0.0000 16143.3734 -52478.9304 335.8225 -134.5423 -129.7189 240990.2116 ENERGY: 228 399.7134 1138.2518 901.5638 70.6164 -77262.6373 6073.8293 0.0000 0.0000 16197.9020 -52480.7607 336.9569 -148.8379 -143.9236 240990.2116 ENERGY: 229 400.4949 1132.2512 903.1889 70.3375 -77303.9134 6076.4998 0.0000 0.0000 16239.2485 -52481.8927 337.8170 -177.4081 -170.5763 240990.2116 TIMING: 230 CPU: 49.4872, 0.114305/step Wall: 49.4872, 0.114305/step, 0.000635027 hours remaining, 70855 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 230 411.6423 1128.8484 905.3637 70.6015 -77330.7587 6080.0866 0.0000 0.0000 16253.1709 -52481.0453 338.1066 -212.8888 -203.2336 240990.2116 ENERGY: 231 420.1791 1127.1002 907.4982 71.2397 -77343.0041 6086.3901 0.0000 0.0000 16251.1410 -52479.4557 338.0644 -238.8439 -226.8756 240990.2116 ENERGY: 232 411.8082 1123.6960 909.3876 72.0674 -77346.3501 6096.4604 0.0000 0.0000 16253.4661 -52479.4644 338.1127 -242.8817 -229.8091 240990.2116 ENERGY: 233 391.6472 1121.0646 911.3553 73.0041 -77349.0904 6110.4924 0.0000 0.0000 16260.6803 -52480.8464 338.2628 -226.0588 -213.1501 240990.2116 ENERGY: 234 379.5475 1125.7087 913.8404 73.8359 -77358.3288 6128.2821 0.0000 0.0000 16255.8154 -52481.2988 338.1616 -199.0439 -187.1057 240990.2116 ENERGY: 235 385.2669 1138.2146 916.7696 73.9744 -77377.2665 6149.5662 0.0000 0.0000 16233.5294 -52479.9455 337.6980 -168.3240 -158.1734 240990.2116 ENERGY: 236 396.9184 1151.0239 919.4512 72.8371 -77404.4412 6173.7932 0.0000 0.0000 16211.9230 -52478.4944 337.2485 -131.2543 -123.0127 240990.2116 ENERGY: 237 397.7024 1156.5461 921.0576 70.4797 -77435.0545 6199.9957 0.0000 0.0000 16210.4894 -52478.7837 337.2187 -83.1482 -75.7641 240990.2116 ENERGY: 238 387.4991 1152.7536 921.1078 67.6409 -77462.9385 6227.3319 0.0000 0.0000 16226.3119 -52480.2933 337.5479 -24.3560 -16.6321 240990.2116 ENERGY: 239 380.8428 1141.6690 919.6365 65.2373 -77482.4387 6254.7828 0.0000 0.0000 16238.8443 -52481.4260 337.8086 39.0259 48.0957 240990.2116 TIMING: 240 CPU: 51.2373, 0.175008/step Wall: 51.2373, 0.175008/step, 0.000486134 hours remaining, 70855 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 240 386.1118 1129.3720 917.1665 63.9339 -77489.7390 6280.5992 0.0000 0.0000 16231.0128 -52481.5428 337.6457 101.2910 112.9031 240990.2116 ENERGY: 241 395.5113 1125.3737 914.6521 63.9943 -77484.1867 6303.1450 0.0000 0.0000 16200.6427 -52480.8675 337.0139 162.6547 177.1263 240990.2116 ENERGY: 242 398.1040 1133.6808 913.1402 65.2564 -77469.4959 6321.3061 0.0000 0.0000 16158.1903 -52479.8181 336.1308 224.1421 239.8288 240990.2116 ENERGY: 243 394.8718 1147.3537 913.0247 67.1796 -77454.1614 6334.2800 0.0000 0.0000 16118.4287 -52479.0229 335.3036 279.2009 293.6128 240990.2116 ENERGY: 244 394.1415 1158.4241 913.7242 69.0114 -77449.2051 6342.7940 0.0000 0.0000 16092.4023 -52478.7075 334.7622 318.5474 330.4022 240990.2116 ENERGY: 245 396.6674 1168.3943 914.2755 70.1198 -77463.8848 6350.2653 0.0000 0.0000 16085.7224 -52478.4401 334.6233 341.8540 351.2000 240990.2116 ENERGY: 246 394.5023 1181.4258 914.0533 70.3401 -77501.5314 6360.2620 0.0000 0.0000 16102.6371 -52478.3108 334.9751 355.9093 362.9373 240990.2116 ENERGY: 247 385.1809 1192.3316 912.8973 70.0055 -77557.5028 6373.5045 0.0000 0.0000 16144.6169 -52478.9662 335.8484 364.4709 368.8461 240990.2116 ENERGY: 248 378.3160 1190.9367 910.8876 69.5813 -77620.6196 6387.9240 0.0000 0.0000 16202.5970 -52480.3770 337.0545 363.8253 365.8813 240990.2116 ENERGY: 249 382.7599 1175.0743 908.4605 69.2460 -77676.1385 6401.0528 0.0000 0.0000 16257.9377 -52481.6073 338.2058 351.1405 353.7361 240990.2116 Info: Benchmark time: 64 CPUs 0.147335 s/step 0.852631 days/ns 70855 kB memory TIMING: 250 CPU: 53.0465, 0.18092/step Wall: 53.0465, 0.18092/step, 0 hours remaining, 70855 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 250 392.4015 1153.2669 906.6165 68.8090 -77709.6814 6412.6031 0.0000 0.0000 16293.6922 -52482.2921 338.9495 335.9725 342.5162 240990.2116 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 250 WRITING COORDINATES TO OUTPUT FILE AT STEP 250 WRITING VELOCITIES TO OUTPUT FILE AT STEP 250 ========================================== WallClock: 54.545414 CPUTime: 54.545452 Memory: 72927 kB