forked from lijiext/lammps
23 lines
352 B
Plaintext
23 lines
352 B
Plaintext
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# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
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units real
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atom_style charge
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read_data data.reax
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#replicate 7 8 10
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replicate 7 8 5
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velocity all create 300.0 9999
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pair_style reax
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pair_coeff * * ffield.reax 1 2 3 4
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timestep 0.1
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fix 2 all nve
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thermo 10
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thermo_style custom step temp ke pe pxx pyy pzz etotal
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run 100
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