Diffusion lammps (efficient_neuronet) Browse

lammps/examples/USER/cuda/in.phosphate.cuda
dbc55a403f74efficient_neuronet

in.phosphate.cuda
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			# GI-System

			package cuda
			units metal
			newton off
			atom_style charge

			read_data data.phosphate

			replicate 3 3 3

			pair_style lj/cut/coul/long 15.0

			pair_coeff 1 1 0.0 0.29
			pair_coeff 1 2 0.0 0.29
			pair_coeff 1 3 0.000668 2.5738064
			pair_coeff 2 2 0.0 0.29
			pair_coeff 2 3 0.004251 1.91988674
			pair_coeff 3 3 0.012185 2.91706967

			kspace_style pppm/cuda 1e-5

			neighbor 2.0 bin

			thermo 100

			timestep 0.001

			fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0
			run 1000
			unfix 1