crml.dyn.in
ea346772202clammm-master-deprecated

crml.dyn.in
View Options

			package gpu force 0 0 -1
			variable x index 1
			variable y index 1
			variable z index 1

			variable xx equal 10*$x
			variable yy equal 10*$y
			variable zz equal 10*$z

			units lj
			atom_style charge
			newton off
			lattice fcc 0.8442
			region box block 0 ${xx} 0 ${yy} 0 ${zz}
			region half block 0 ${xx} 0 ${yy} 0 4.5
			create_box 2 box
			create_atoms 1 box
			group ga region box
			group gp region half
			group gn subtract ga gp
			set group gp charge 0.5
			set group gn charge -0.5
			set group gn type 2

			mass 1 1.0
			mass 2 1.1

			velocity all create 1.44 87287 loop geom

			pair_style lj/charmm/coul/long/gpu 3 5
			pair_coeff 1 1 1.0 1.0
			pair_coeff 2 2 0.8 0.85
			kspace_style pppm 1e-4

			neighbor 0.3 bin
			neigh_modify delay 0 every 20 check no

			fix 1 all nve

			timestep 0.003
			thermo 100
			thermo_style custom step temp evdwl ecoul epair etotal press

			run 400