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lammps/examples/reax/log.reax.tatb.10Sep10.linux.4
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LAMMPS (10 Sep 2010)
# REAX potential for TATB system
# this run is equivalent to GRASP testtatb
units real
atom_style charge
read_data data.tatb
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
1 by 2 by 2 processor grid
384 atoms
pair_style reax 10.0 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
neighbor 2.5 bin
neigh_modify delay 0 every 5 check no
fix 1 all nve
thermo 1
thermo_style custom step temp evdwl ecoul pe ke etotal press
timestep 0.0625
dump 1 all atom 25 dump.reax.tatb
dump_modify 1 scale no
fix 2 all reax/bonds 25 bonds.reax.tatb
run 25
Memory usage per processor = 3.08409 Mbytes
Step Temp E_vdwl E_coul PotEng KinEng TotEng Press
0 0 -42896.832 -2080.6292 -44977.461 0 -44977.461 350844.92
1 1.5362502 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29
2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02
3 13.798172 -42912.254 -2080.9675 -44993.222 15.752687 -44977.469 356972.83
4 24.486472 -42924.199 -2081.2355 -45005.435 27.954986 -44977.48 361762.2
5 38.17262 -42939.494 -2081.5705 -45021.065 43.579781 -44977.485 367944.29
6 54.814793 -42958.09 -2081.9869 -45040.077 62.579322 -44977.498 375525.32
7 74.361855 -42980.094 -2082.4697 -45062.564 84.89523 -44977.668 384488.1
8 96.753116 -43005.107 -2083.0268 -45088.134 110.45822 -44977.676 394820.42
9 121.91207 -43032.705 -2083.6626 -45116.368 139.18094 -44977.187 406680.22
10 149.75446 -43063.797 -2084.3729 -45148.169 170.96721 -44977.202 419448.39
11 180.18901 -43097.773 -2085.1566 -45182.929 205.71283 -44977.217 433126.49
12 213.10176 -43134.679 -2086.015 -45220.694 243.28768 -44977.407 447323.76
13 248.35364 -43173.885 -2086.9472 -45260.832 283.533 -44977.299 461500.69
14 285.77131 -43215.627 -2087.9516 -45303.579 326.25089 -44977.328 474776.65
15 325.13312 -43259.523 -2089.0296 -45348.553 371.18831 -44977.365 485994.64
16 366.14805 -43305.244 -2090.1792 -45395.423 418.01302 -44977.41 493592.79
17 408.43184 -43352.353 -2091.4 -45443.753 466.28631 -44977.466 495609.05
18 451.48082 -43400.279 -2092.6891 -45492.968 515.43319 -44977.535 489764.64
19 494.65084 -43448.29 -2094.0464 -45542.336 564.71825 -44977.618 473698.76
20 537.15237 -43495.483 -2095.4688 -45590.952 613.24013 -44977.712 445393.41
21 578.07545 -43540.818 -2096.9533 -45637.772 659.95998 -44977.812 403758.92
22 616.45506 -43583.188 -2098.4958 -45681.684 703.77607 -44977.908 349235.77
23 651.3754 -43621.54 -2100.0897 -45721.629 743.64289 -44977.987 284158.54
24 682.06338 -43654.313 -2101.7345 -45756.048 778.67783 -44977.37 211816.12
25 708.05182 -43682.322 -2103.422 -45785.744 808.34754 -44977.396 138937.27
Loop time of 3.78498 on 4 procs for 25 steps with 384 atoms
Pair time (%) = 3.65582 (96.5876)
Neigh time (%) = 0.0154467 (0.408106)
Comm time (%) = 0.108644 (2.8704)
Outpt time (%) = 0.003286 (0.086817)
Other time (%) = 0.00178111 (0.0470572)
Nlocal: 96 ave 96 max 96 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 5118 ave 5118 max 5118 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 79731 ave 79731 max 79731 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 318924
Ave neighs/atom = 830.531
Neighbor list builds = 5
Dangerous builds = 0
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