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lammps/examples/reax/log.reax.rdx.10Sep10.linux.4
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LAMMPS (10 Sep 2010)
# REAX potential for RDX system
# this run is equivalent to GRASP testreax
units real
atom_style charge
read_data data.rdx
orthogonal box = (35 35 35) to (48 48 48)
1 by 2 by 2 processor grid
21 atoms
pair_style reax 10.0 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
neighbor 2.5 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
thermo 10
thermo_modify format float %15.14g
timestep 1.0
dump 1 all atom 10 dump.reax.rdx
run 100
Memory usage per processor = 2.12595 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -2047.6191029719 0 -2047.6191029719 1411.6114724835
10 3.6258172379272 -2047.9367427269 0 -2047.7205852777 -299.36778644718
20 3.4854376419866 -2048.0660273922 0 -2047.8582388412 475.16825287175
30 2.5137625652625 -2047.6831944635 0 -2047.5333334891 -338.78456568421
40 3.0282684927733 -2047.8909508852 0 -2047.7104170221 30.336594584412
50 1.9909740933409 -2047.6767142612 0 -2047.5580199495 -711.00594370155
60 3.0218388242181 -2047.8022919847 0 -2047.6221414339 885.14839638999
70 3.7978260475635 -2048.0109707079 0 -2047.7845587469 -398.03856888402
80 3.7467425574041 -2047.9462375658 0 -2047.7228710084 225.47933021877
90 2.6678278611893 -2047.7300185708 0 -2047.5709728088 -443.0121154706
100 2.7677479753722 -2047.8631507948 0 -2047.6981481752 -203.18447887411
Loop time of 0.366741 on 4 procs for 100 steps with 21 atoms
Pair time (%) = 0.249775 (68.1066)
Neigh time (%) = 0.000294983 (0.0804336)
Comm time (%) = 0.115431 (31.4748)
Outpt time (%) = 0.000989497 (0.269808)
Other time (%) = 0.000250876 (0.0684068)
Nlocal: 5.25 ave 14 max 0 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Nghost: 355.5 ave 433 max 282 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Neighs: 305 ave 784 max 0 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Total # of neighbors = 1220
Ave neighs/atom = 58.0952
Neighbor list builds = 10
Dangerous builds = 0
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