53 lines
1.2 KiB
Plaintext
53 lines
1.2 KiB
Plaintext
# Run NPT MD simulation for Si at 500 K.
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variable nsteps index 100 #0
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# NOTE: These are not intended to represent real materials
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units metal
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atom_style atomic
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atom_modify map array
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boundary p p p
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atom_modify sort 0 0.0
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#read_data Si.data
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lattice diamond 5.43
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region box block 0 2 0 2 0 2
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create_box 1 box
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create_atoms 1 box
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mass 1 29.0
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# temperature
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variable t equal 500.
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# Potential
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#pair_style mliap model nn Si-snap/NN_weights.txt descriptor sna Si-snap/DescriptorParam.txt
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pair_style mliap model nn Si.nn.mliap.model descriptor so3 Si.nn.mliap.descriptor
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pair_coeff * * Si Si
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# Set-up output
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compute eatom all pe/atom
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compute energy all reduce sum c_eatom
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compute satom all stress/atom NULL
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compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
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variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
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thermo_style custom step temp epair c_energy etotal press v_press
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thermo 10
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thermo_modify norm yes
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# Set up NVE run
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timestep 0.5e-3
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neighbor 1.0 bin
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neigh_modify once no every 1 delay 0 check yes
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# Run MD
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velocity all create $t 5287287 loop geom
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fix 1 all npt temp ${t} ${t} 0.2 iso 0.0 0.0 2
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run ${nsteps}
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