in.sds-omp
9fb8cfa0e855lammm-devel

in.sds-omp
View Options

			# lammps input script

			units real
			dimension 3
			atom_style full
			processors * * 1

			read_data DATA.FILE
			include PARM.FILE-omp

			replicate 8 8 1

			group charged type 1 4
			atom_modify first charged

			kspace_style pppm/cg 0.00001
			kspace_modify order 3

			communicate multi
			neighbor 2.0 multi
			neigh_modify delay 4 every 2 check yes

			timestep 10.0

			fix 1 all nvt temp 310.0 310.0 100.0 drag 0.1

			thermo_style custom step pe temp evdwl ecoul spcpu
			thermo 500

			velocity all create 325.0 63443

			run 10000