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allow t_vir and t_cv computation for method=PIMD

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This commit is contained in:
Yifan Li
2024-03-21 10:58:25 -04:00
parent a8d07744c0
commit 5f6d3ad154
1 changed files with 19 additions and 21 deletions
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40
src/REPLICA/fix_pimd_langevin.cpp
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@ -667,28 +667,26 @@ void FixPIMDLangevin::post_force(int /*flag*/)
imageint *image = atom->image;
tagint *tag = atom->tag;
if (method == NMPIMD) {
if (atom->nmax > maxunwrap) reallocate_x_unwrap();
if (atom->nmax > maxxc) reallocate_xc();
for (int i = 0; i < nlocal; i++) {
x_unwrap[i][0] = x[i][0];
x_unwrap[i][1] = x[i][1];
x_unwrap[i][2] = x[i][2];
}
if (mapflag) {
for (int i = 0; i < nlocal; i++) { domain->unmap(x_unwrap[i], image[i]); }
}
for (int i = 0; i < nlocal; i++) {
xc[i][0] = xcall[3 * (tag[i] - 1) + 0];
xc[i][1] = xcall[3 * (tag[i] - 1) + 1];
xc[i][2] = xcall[3 * (tag[i] - 1) + 2];
}
compute_vir();
compute_xf_vir();
compute_cvir();
compute_t_vir();
if (atom->nmax > maxunwrap) reallocate_x_unwrap();
if (atom->nmax > maxxc) reallocate_xc();
for (int i = 0; i < nlocal; i++) {
x_unwrap[i][0] = x[i][0];
x_unwrap[i][1] = x[i][1];
x_unwrap[i][2] = x[i][2];
}
if (mapflag) {
for (int i = 0; i < nlocal; i++) { domain->unmap(x_unwrap[i], image[i]); }
}
for (int i = 0; i < nlocal; i++) {
xc[i][0] = xcall[3 * (tag[i] - 1) + 0];
xc[i][1] = xcall[3 * (tag[i] - 1) + 1];
xc[i][2] = xcall[3 * (tag[i] - 1) + 2];
}
compute_vir();
compute_xf_vir();
compute_cvir();
compute_t_vir();
if (method == PIMD) {
if (mapflag) {