From 93de00f6498c5998fa74e5a216b2e601ddc52fe3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 6 Sep 2024 07:25:52 -0400 Subject: [PATCH] move kspace style definition after reading the data file to comply with needs of recent LAMMPS versions --- tools/msi2lmp/test/in.PyAC_bulk-clayff | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/msi2lmp/test/in.PyAC_bulk-clayff b/tools/msi2lmp/test/in.PyAC_bulk-clayff index 1c6663a679..923891b920 100644 --- a/tools/msi2lmp/test/in.PyAC_bulk-clayff +++ b/tools/msi2lmp/test/in.PyAC_bulk-clayff @@ -5,9 +5,9 @@ atom_style full pair_style lj/cut/coul/long 15.0 pair_modify mix geometric bond_style harmonic -kspace_style pppm 1.0e-5 read_data PyAC_bulk-clayff.data +kspace_style pppm 1.0e-5 thermo_style multi minimize 0.0 0.0 100 1000