in.scp
6d4200ec4546lammm-master-deprecated

in.scp
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			variable ibead uloop 32 pad
			variable out_freq string 1
			variable job_name string H2

			units real
			atom_style full
			pair_style table linear 10000

			neighbor 2.0 bin
			neigh_modify every 1 delay 0 check no

			read_data H2.data

			pair_coeff 1 * pair.table PAIR_H2

			timestep 0.001

			thermo_style custom step temp pe etotal pzz
			thermo ${out_freq}

			velocity all create 1.0 1985 rot yes dist gaussian

			fix 1 all pimd method nmpimd fmass 1.0 temp 25.0 nhc 4

			dump dcd all dcd ${out_freq} dcd/${job_name}_${ibead}.dcd

			restart ${out_freq} restart/${job_name}_${ibead}.restart1 restart/${job_name}_${ibead}.restart2

			run 100000