29 lines
647 B
Plaintext
29 lines
647 B
Plaintext
# Initialization
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units metal
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boundary p p p
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atom_style atomic
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processors * * 1
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# System and atom definition
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read_data BN.data # read lammps data file
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# Neighbor update settings
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neighbor 2.0 bin
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neigh_modify every 1
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neigh_modify delay 0
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neigh_modify check yes
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# Potential
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pair_style extep
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pair_coeff * * BN.extep B N
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# Output
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thermo 10
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thermo_style custom step time etotal pe temp lx ly lz pxx pyy pzz
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# Setup NPT MD run
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timestep 0.0001 # ps
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velocity all create 300.0 12345
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fix thermos all npt temp 300 300 1.0 x 0 0 1.0 y 0 0 1.0
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run 1000
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