From 6528d090e22f87d09fabf5c63bc0879e329dc442 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 11 Oct 2021 04:01:57 -0400 Subject: [PATCH] fix the usage of `pair_coeff` The bare `pair_coeff` is not supported in the latest version of LAMMPS. `pair_coeff * *` should be used instead. Fix deepmodeling/deepmd-kit#1201. --- dpgen/generator/lib/lammps.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dpgen/generator/lib/lammps.py b/dpgen/generator/lib/lammps.py index 3190d9f01..3b80b8d10 100644 --- a/dpgen/generator/lib/lammps.py +++ b/dpgen/generator/lib/lammps.py @@ -85,7 +85,7 @@ def make_lammps_input(ensemble, if ele_temp_a is not None: keywords += "aparam ${ELE_TEMP}" ret+= "pair_style deepmd %s out_freq ${THERMO_FREQ} out_file model_devi.out %s\n" % (graph_list, keywords) - ret+= "pair_coeff \n" + ret+= "pair_coeff * *\n" ret+= "\n" ret+= "thermo_style custom step temp pe ke etotal press vol lx ly lz xy xz yz\n" ret+= "thermo ${THERMO_FREQ}\n"