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# Demonstrate SNAP Ta potential
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# Initialize simulation
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variable nsteps index 100
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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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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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include Ta06A_pot.snap
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thermo_modify norm yes
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neigh_modify once no every 1 delay 0 check yes
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velocity all create 300.0 4928459