forked from lijiext/lammps
23 lines
398 B
Plaintext
23 lines
398 B
Plaintext
# 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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velocity all create 300.0 9999
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pair_style reax/c NULL
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pair_coeff * * ffield.reax 1 2 3 4
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timestep 0.1
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fix 1 all nve
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fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
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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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