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Fix DEM setup

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti 2022-07-19 04:13:06 +02:00
parent 2e77f6207b
commit eb77e1a3bd
2 changed files with 3 additions and 2 deletions
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3
data/dem/mdbench_params.conf
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@ -3,6 +3,7 @@ pbc_y 0
pbc_z 0 pbc_z 0
ntimes 200 ntimes 200
dt 0.01 dt 0.01
reneigh_every 20 reneigh_every 1
mass 0.1
k_s 100 k_s 100
k_dn 10 k_dn 10

2
lammps/thermo.c
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@ -57,7 +57,7 @@ void setupThermo(Parameter *param, int natoms)
t_scale = mvv2e / dof_boltz; t_scale = mvv2e / dof_boltz;
p_scale = 1.0 / 3 / param->xprd / param->yprd / param->zprd; p_scale = 1.0 / 3 / param->xprd / param->yprd / param->zprd;
e_scale = 0.5; e_scale = 0.5;
} else { } else if(param->force_field == FF_EAM) {
mvv2e = 1.036427e-04; mvv2e = 1.036427e-04;
dof_boltz = (natoms * 3 - 3) * 8.617343e-05; dof_boltz = (natoms * 3 - 3) * 8.617343e-05;
t_scale = mvv2e / dof_boltz; t_scale = mvv2e / dof_boltz;