diff --git a/data/dem/mdbench_params.conf b/data/dem/mdbench_params.conf index f9923ee..2c84fcf 100644 --- a/data/dem/mdbench_params.conf +++ b/data/dem/mdbench_params.conf @@ -3,6 +3,7 @@ pbc_y 0 pbc_z 0 ntimes 200 dt 0.01 -reneigh_every 20 +reneigh_every 1 +mass 0.1 k_s 100 k_dn 10 diff --git a/lammps/thermo.c b/lammps/thermo.c index 0fbbf41..69497a8 100644 --- 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;