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lammps/examples/reax/log.reax.tatb.7Jul09.linux.4
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LAMMPS (7 Jul 2009)
# 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 -2080.63 -44977.462 0 -44977.462 350844.92
1 1.5362501 -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 -2080.9747 -44993.229 15.752687 -44977.476 356972.84
4 24.486471 -42924.199 -2081.2367 -45005.436 27.954986 -44977.481 361762.2
5 38.17262 -42939.494 -2081.5706 -45021.065 43.579781 -44977.485 367944.29
6 54.814793 -42958.09 -2081.9856 -45040.076 62.579322 -44977.496 375525.32
7 74.361854 -42980.094 -2082.4699 -45062.564 84.895229 -44977.669 384488.1
8 96.753115 -43005.107 -2083.0269 -45088.134 110.45822 -44977.676 394820.42
9 121.91206 -43032.705 -2083.6625 -45116.368 139.18094 -44977.187 406680.22
10 149.75446 -43063.797 -2084.3733 -45148.17 170.96721 -44977.203 419448.39
11 180.18901 -43097.773 -2085.1566 -45182.929 205.71283 -44977.217 433126.49
12 213.10176 -43134.679 -2086.0156 -45220.695 243.28768 -44977.407 447323.77
13 248.35364 -43173.885 -2086.9471 -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 -2090.1787 -45395.422 418.01302 -44977.409 493592.8
17 408.43184 -43352.353 -2091.399 -45443.752 466.28631 -44977.465 495609.07
18 451.48082 -43400.279 -2092.6891 -45492.968 515.43319 -44977.535 489764.64
19 494.65084 -43448.29 -2094.0465 -45542.336 564.71825 -44977.618 473698.76
20 537.15237 -43495.483 -2095.4684 -45590.952 613.24013 -44977.711 445393.43
21 578.07544 -43540.818 -2096.9533 -45637.772 659.95998 -44977.812 403758.92
22 616.45505 -43583.188 -2098.4935 -45681.682 703.77607 -44977.906 349235.91
23 651.3754 -43621.54 -2100.09 -45721.63 743.64288 -44977.987 284158.52
24 682.06338 -43654.313 -2101.7343 -45756.047 778.67782 -44977.37 211816.15
25 708.05182 -43682.322 -2103.4223 -45785.744 808.34754 -44977.397 138937.26
Loop time of 4.44994 on 4 procs for 25 steps with 384 atoms
Pair time (%) = 4.27994 (96.1796)
Neigh time (%) = 0.0157052 (0.352931)
Comm time (%) = 0.134869 (3.03081)
Outpt time (%) = 0.0168065 (0.37768)
Other time (%) = 0.00262457 (0.0589799)
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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