			# SPC/E water box benchmark

			units real
			atom_style full

			read_data data.spce

			replicate 2 4 1

			pair_style lj/cut/coul/long 12.0 18.0
			kspace_style ewald 1.0e-4

			pair_coeff 1 1 0.15535 3.166
			pair_coeff * 2 0.0000 0.0000

			bond_style harmonic
			angle_style harmonic
			dihedral_style none
			improper_style none

			bond_coeff 1 1000.00 1.000
			angle_coeff 1 100.0 109.47

			special_bonds lj/coul 0.0 0.0 0.5

			neighbor 2.5 bin
			neigh_modify every 1 delay 10 check yes one 10000

			fix 1 all shake 0.0001 20 0 b 1 a 1
			fix 2 all nvt temp 300.0 300.0 100.0

			velocity all create 300 432567 dist uniform

			timestep 2.0

			thermo_style one
			thermo 10

			run 100

lammps/test-user-omp/bench_ewald/in.spce
8bbd2fc60ed5lammm-master-deprecated

in.spce
View Options