78 lines
3.8 KiB
Groff
78 lines
3.8 KiB
Groff
LAMMPS (15 Jan 2010)
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# REAX potential for TATB system
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# this run is equivalent to GRASP testtatb
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units real
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atom_style charge
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read_data data.tatb
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triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
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1 by 1 by 1 processor grid
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384 atoms
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pair_style reax 10.0 1.0e-6
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pair_coeff * * ffield.reax 1 2 3 4
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neighbor 2.5 bin
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neigh_modify delay 0 every 5 check no
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fix 1 all nve
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thermo 1
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thermo_style custom step temp evdwl ecoul pe ke etotal press
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timestep 0.0625
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dump 1 all atom 25 dump.reax.tatb
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dump_modify 1 scale no
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fix 2 all reax/bonds 25 bonds.reax.tatb
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run 25
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Memory usage per processor = 6.47708 Mbytes
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Step Temp E_vdwl E_coul PotEng KinEng TotEng Press
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0 0 -42896.832 -2080.6298 -44977.462 0 -44977.462 350844.92
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1 1.5362501 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29
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2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02
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3 13.798172 -42912.254 -2080.9705 -44993.225 15.752687 -44977.472 356972.83
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4 24.486471 -42924.199 -2081.2402 -45005.44 27.954986 -44977.485 361762.17
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5 38.17262 -42939.494 -2081.5715 -45021.065 43.579781 -44977.486 367944.35
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6 54.814793 -42958.09 -2081.9816 -45040.072 62.579322 -44977.492 375525.24
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7 74.361854 -42980.094 -2082.471 -45062.565 84.89523 -44977.67 384488.11
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8 96.753115 -43005.107 -2083.0271 -45088.134 110.45822 -44977.676 394820.42
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9 121.91206 -43032.705 -2083.6636 -45116.369 139.18094 -44977.188 406680.23
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10 149.75446 -43063.797 -2084.3728 -45148.169 170.96721 -44977.202 419448.39
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11 180.18901 -43097.773 -2085.1571 -45182.93 205.71283 -44977.217 433126.48
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12 213.10176 -43134.679 -2086.0154 -45220.695 243.28768 -44977.407 447323.77
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13 248.35364 -43173.885 -2086.9466 -45260.832 283.533 -44977.299 461500.69
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14 285.77131 -43215.627 -2087.9519 -45303.579 326.25089 -44977.328 474776.65
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15 325.13312 -43259.523 -2089.0302 -45348.554 371.1883 -44977.365 485994.64
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16 366.14805 -43305.244 -2090.1787 -45395.422 418.01302 -44977.409 493592.8
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17 408.43184 -43352.353 -2091.3994 -45443.752 466.28631 -44977.466 495609.06
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18 451.48082 -43400.279 -2092.6893 -45492.968 515.43319 -44977.535 489764.64
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19 494.65084 -43448.29 -2094.0467 -45542.336 564.71825 -44977.618 473698.75
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20 537.15237 -43495.483 -2095.4667 -45590.95 613.24013 -44977.71 445393.53
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21 578.07544 -43540.818 -2096.9514 -45637.77 659.95998 -44977.81 403759.01
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22 616.45505 -43583.188 -2098.4952 -45681.683 703.77607 -44977.907 349235.79
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23 651.3754 -43621.54 -2100.0897 -45721.629 743.64288 -44977.987 284158.55
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24 682.06338 -43654.313 -2101.7345 -45756.048 778.67782 -44977.37 211816.13
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25 708.05182 -43682.322 -2103.422 -45785.744 808.34754 -44977.396 138937.29
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Loop time of 8.56957 on 1 procs for 25 steps with 384 atoms
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Pair time (%) = 8.4853 (99.0166)
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Neigh time (%) = 0.0746338 (0.870917)
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Comm time (%) = 0.00469947 (0.054839)
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Outpt time (%) = 0.00239658 (0.0279662)
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Other time (%) = 0.00254083 (0.0296494)
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Nlocal: 384 ave 384 max 384 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 7559 ave 7559 max 7559 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 286819 ave 286819 max 286819 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 286819
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Ave neighs/atom = 746.924
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Neighbor list builds = 5
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Dangerous builds = 0
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