forked from lijiext/lammps
24 lines
398 B
Plaintext
24 lines
398 B
Plaintext
# Test of GAP potential for Si system
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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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read_data data_gap
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pair_style quip
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pair_coeff * * gap_example.xml "Potential xml_label=GAP_2015_2_20_0_10_54_35_765" 14
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neighbor 0.3 bin
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neigh_modify delay 10
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fix 1 all nve
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thermo 10
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timestep 0.001
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dump 1 all custom 10 dump.gap id fx fy fz
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dump_modify 1 format "%d %20.15g %20.15g %20.15g"
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run 40
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