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Fixing misc bugs with interfaces

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This commit is contained in:
jtclemm
2023-05-23 22:12:34 -06:00
parent b4e1effe5f
commit 6f59b7c5e0
7 changed files with 77 additions and 35 deletions
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8
src/RHEO/fix_rheo.cpp
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@ -105,7 +105,7 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
}
iarg += 2;
} else if (strcmp(arg[iarg],"interface/reconstruction") == 0) {
} else if (strcmp(arg[iarg],"interface/reconstruct") == 0) {
interface_flag = 1;
} else if (strcmp(arg[iarg],"rho/sum") == 0) {
rhosum_flag = 1;
@ -360,6 +360,7 @@ void FixRHEO::initial_integrate(int /*vflag*/)
}
if (!rhosum_flag) {
if (status[i] & PHASECHECK) continue;
for (a = 0; a < dim; a++) {
rho[i] += dtv * vshift[i][a] * gradr[i][a];
}
@ -380,7 +381,10 @@ void FixRHEO::pre_force(int /*vflag*/)
compute_grad->forward_fields(); // also forwards v and rho for chi
compute_kernel->compute_peratom();
if (interface_flag) compute_interface->compute_peratom();
if (interface_flag) {
// Note on first setup, have no forces for pressure to reference
compute_interface->compute_peratom();
}
compute_grad->compute_peratom();
compute_grad->forward_gradients();