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