Fix DEM setup

Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2022-07-19 04:13:06 +02:00
parent 2e77f6207b
commit eb77e1a3bd
2 changed files with 3 additions and 2 deletions
--- a/lammps/thermo.c
+++ b/lammps/thermo.c
@@ -57,7 +57,7 @@ void setupThermo(Parameter *param, int natoms)
        t_scale = mvv2e / dof_boltz;
        p_scale = 1.0 / 3 / param->xprd / param->yprd / param->zprd;
        e_scale = 0.5;
-    } else {
+    } else if(param->force_field == FF_EAM) {
        mvv2e = 1.036427e-04;
        dof_boltz = (natoms * 3 - 3) * 8.617343e-05;
        t_scale = mvv2e / dof_boltz;