47 lines
935 B
Plaintext
47 lines
935 B
Plaintext
# Demonstrate UF3 W potential
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# # ============= Initialize simulation
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variable nsteps index 100
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variable nrep equal 4
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variable a equal 3.187
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units metal
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# generate the box and atom positions using a BCC lattice
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variable nx equal ${nrep}
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variable ny equal ${nrep}
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variable nz equal ${nrep}
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boundary p p p
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lattice bcc $a
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 1 box
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create_atoms 1 box
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mass 1 183.84
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# # ============= set pair style
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pair_style uf3 2 1
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pair_coeff 1 1 W_W
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# # ============= Setup output
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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 300.0 2367804 loop geom
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fix 1 all nve
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run ${nsteps}
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