forked from lijiext/lammps
32 lines
516 B
Plaintext
32 lines
516 B
Plaintext
# GI-System
|
|
|
|
units metal
|
|
newton off
|
|
package gpu force/neigh 0 1 1
|
|
|
|
atom_style charge
|
|
read_data data.phosphate
|
|
|
|
replicate 3 3 3
|
|
|
|
pair_style lj/cut/coul/long/gpu 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/gpu 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 200
|
|
unfix 1
|