# bulk water

units           metal
boundary        p p p
atom_style      atomic

neighbor        2.0 bin
neigh_modify    every 10 delay 0 check no

read_data	conf.lmp
mass 		1 16

# pair_style	deepmd frozen_model.pb fparam 0.68938740
pair_style	deepmd frozen_model.pb fparam 0.25852028
pair_coeff	* *

velocity        all create 2000 23456789

fix             1 all nvt temp 2000 2000 0.5
timestep        0.0005
thermo_style    custom step pe ke etotal temp press vol
thermo          100
dump		1 all custom 100 traj.dump id type x y z fx fy fz

run             1000
