From 3b44834cd4a456c6604ba3d5bfb0eb586d1b7532 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sat, 30 Jul 2022 16:52:14 -0400 Subject: [PATCH] fix deprecated bare `pair_coeff` Bare `pair_coeff` is not allowed in the recent versions of LAMMPS. --- doc/third-party/lammps-command.md | 2 +- examples/fparam/lmp/in.lammps | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/third-party/lammps-command.md b/doc/third-party/lammps-command.md index 1e4f713256..c021837993 100644 --- a/doc/third-party/lammps-command.md +++ b/doc/third-party/lammps-command.md @@ -96,7 +96,7 @@ dump 1 all custom 100 water.dump id type c_dipole[1] c_dipole[2] c_di The reciprocal space part of the long-range interaction can be calculated by LAMMPS command `kspace_style`. To use it with DeePMD-kit, one writes ```bash pair_style deepmd graph.pb -pair_coeff +pair_coeff * * kspace_style pppm 1.0e-5 kspace_modify gewald 0.45 ``` diff --git a/examples/fparam/lmp/in.lammps b/examples/fparam/lmp/in.lammps index ba2521bc77..17520912a7 100644 --- a/examples/fparam/lmp/in.lammps +++ b/examples/fparam/lmp/in.lammps @@ -12,7 +12,7 @@ mass 1 16 # pair_style deepmd frozen_model.pb fparam 0.68938740 pair_style deepmd frozen_model.pb fparam 0.25852028 -pair_coeff +pair_coeff * * velocity all create 2000 23456789