			# 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 12.0
			kspace_style pppm 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 2.0 bin
			neigh_modify every 2 delay 4 check yes

			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
			thermo_modify format 2 "%10.5f" format 3 "%10.2f" format 4 "%10.5f" format 5 "%10.2f" format 6 "%10.4f"
			run 50 pre yes post no

			thermo_modify format 6 "%10.2f"
			run 50 pre yes post yes

lammps/bench-accel/bench_spce/in.spce
60e58c44cf1fefficient_neuronet

in.spce
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