From 5fc60ee60aaf188b377f6be6bd020b739b04279e Mon Sep 17 00:00:00 2001 From: Valentin Churavy Date: Mon, 24 Jun 2024 13:13:07 -0400 Subject: [PATCH] use gather --- examples/lj_forces.jl | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/lj_forces.jl b/examples/lj_forces.jl index 375068b..63c0dd6 100644 --- a/examples/lj_forces.jl +++ b/examples/lj_forces.jl @@ -42,5 +42,5 @@ command(lmp, "compute pot_e all pe") command(lmp, "run 0") # extract output -forces = extract_atom(lmp, "f") -energies = extract_compute(lmp, "pot_e", LAMMPS.API.LMP_STYLE_GLOBAL, LAMMPS.API.LMP_TYPE_SCALAR) +forces = gather(lmp, "f") +energies = gather(lmp, "pot_e")