Skip to content

Commit 55a2df8

Browse files
njzjzCloudac7
authored andcommitted
fix the usage of pair_coeff (deepmodeling#567)
The bare `pair_coeff` is not supported in the latest version of LAMMPS. `pair_coeff * *` should be used instead. Fix deepmodeling/deepmd-kit#1201.
1 parent d5e78e6 commit 55a2df8

File tree

1 file changed

+1
-1
lines changed

1 file changed

+1
-1
lines changed

dpgen/generator/lib/lammps.py

+1-1
Original file line numberDiff line numberDiff line change
@@ -85,7 +85,7 @@ def make_lammps_input(ensemble,
8585
if ele_temp_a is not None:
8686
keywords += "aparam ${ELE_TEMP}"
8787
ret+= "pair_style deepmd %s out_freq ${THERMO_FREQ} out_file model_devi.out %s\n" % (graph_list, keywords)
88-
ret+= "pair_coeff \n"
88+
ret+= "pair_coeff * *\n"
8989
ret+= "\n"
9090
ret+= "thermo_style custom step temp pe ke etotal press vol lx ly lz xy xz yz\n"
9191
ret+= "thermo ${THERMO_FREQ}\n"

0 commit comments

Comments
 (0)