2018-01-16 23:50:30 +08:00
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# Pure HNS crystal, ReaxFF tests for benchmarking LAMMPS
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# See README for more info
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2018-03-09 07:10:28 +08:00
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variable x index 2
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variable y index 2
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variable z index 2
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variable t index 100
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2018-01-16 23:50:30 +08:00
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units real
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atom_style charge
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atom_modify sort 100 0.0 # optional
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dimension 3
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boundary p p p
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box tilt large
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read_data data.hns-equil
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replicate $x $y $z bbox
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pair_style reax/c NULL
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pair_coeff * * ffield.reax.hns C H O N
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compute reax all pair reax/c
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neighbor 1.0 bin
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neigh_modify every 20 delay 0 check no
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timestep 0.1
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thermo_style custom step temp pe press evdwl ecoul vol
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thermo_modify norm yes
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2018-03-09 07:10:28 +08:00
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thermo 10
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2018-01-16 23:50:30 +08:00
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velocity all create 300.0 41279 loop geom
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fix 1 all nve
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fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c
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run 100
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