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Fixing errors in oxide model

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This commit is contained in:
jtclemm
2023-11-07 14:47:46 -07:00
parent 44ae758bf5
commit b8b2141993
4 changed files with 56 additions and 55 deletions
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7
src/RHEO/fix_rheo.cpp
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@ -133,7 +133,7 @@ FixRHEO::~FixRHEO()
if (compute_kernel) modify->delete_compute("rheo_kernel");
if (compute_grad) modify->delete_compute("rheo_grad");
if (compute_interface) modify->delete_compute("rheo_interface");
if (compute_surface) modify->delete_compute("compute_surface");
if (compute_surface) modify->delete_compute("rheo_surface");
if (compute_rhosum) modify->delete_compute("rheo_rhosum");
if (compute_vshift) modify->delete_compute("rheo_vshift");
}
@ -211,7 +211,10 @@ void FixRHEO::setup_pre_force(int /*vflag*/)
error->all(FLERR, "Fix RHEO must be defined before all other RHEO fixes");
// Calculate surfaces
if (surface_flag) compute_surface->compute_peratom();
if (surface_flag) {
compute_kernel->compute_coordination();
compute_surface->compute_peratom();
}
pre_force(0);
}