26 lines
685 B
Modula-2
26 lines
685 B
Modula-2
# NOTE: This script can be modified for different pair styles
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# See in.elastic for more info.
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variable Pu string H
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print "potential chosen ${Pu}"
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# Choose potential
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pair_style meam/ms
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print "we just executed"
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pair_coeff * * library.msmeam ${Pu} Ga4 HGa.msmeam ${Pu} Ga4
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# Setup neighbor style
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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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# Setup minimization style
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variable dmax equal 1.0e-2
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min_style cg
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min_modify dmax ${dmax} line quadratic
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compute eng all pe/atom
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compute eatoms all reduce sum c_eng
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# Setup output
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thermo 100
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thermo_style custom step temp etotal press pxx pyy pzz pxy pxz pyz lx ly lz vol c_eatoms
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thermo_modify norm yes
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