buck_coul.dyn1.in
7f703cb29a5flammm-master-deprecated

buck_coul.dyn1.in
View Options

			package gpu force 0 0 -1 threads_per_atom 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}
			create_box 2 box
			create_atoms 1 box

			set group all type/fraction 2 0.5 14992
			group one type 1
			group two type 2
			set group one charge 0.9
			set group two charge -0.9

			mass 1 1.0
			mass 2 1.1

			velocity all create 1.44 87287 loop geom

			pair_style buck/coul/cut/gpu 3.0 5.0
			pair_coeff 1 1 25.0 1.0 1.0
			pair_coeff 1 2 30.0 1.0 1.0
			pair_coeff 2 2 35.0 1.0 1.0

			neighbor 0.3 bin
			neigh_modify delay 0 every 20 check no

			fix 1 all nve

			timestep 0.001
			thermo 10
			thermo_style custom step temp evdwl ecoul epair etotal press

			run 100