in.gap
824c0a359638lammm-master-deprecated

in.gap
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			# Test of GAP potential for Si system

			units metal
			boundary p p p

			atom_style atomic

			read_data data_gap

			pair_style quip
			pair_coeff * * gap_example.xml "Potential xml_label=GAP_2015_2_20_0_10_54_35_765" 14

			neighbor 0.3 bin
			neigh_modify delay 10

			fix 1 all nve
			thermo 10
			timestep 0.001

			dump 1 all custom 10 dump.gap id fx fy fz
			dump_modify 1 format "%d %20.15g %20.15g %20.15g"

			run 40