ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

refactor domain and fix_deform for KOKKOS

Browse Source
This commit is contained in:
alphataubio
2024-08-05 22:01:40 -04:00
parent ab558fb174
commit 88a32e6916
7 changed files with 144 additions and 403 deletions
Download Patch File Download Diff File Expand all files Collapse all files

24
src/fix_deform.cpp
View File

@ -648,12 +648,8 @@ void FixDeform::pre_exchange()
domain->set_local_box();
domain->image_flip(flipxy, flipxz, flipyz);
double **x = atom->x;
imageint *image = atom->image;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]);
domain->remap_all();
domain->x2lamda(atom->nlocal);
irregular->migrate_atoms();
domain->lamda2x(atom->nlocal);
@ -898,13 +894,7 @@ void FixDeform::update_domain()
// convert atoms and rigid bodies to lamda coords
if (remapflag == Domain::X_REMAP) {
double **x = atom->x;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
domain->x2lamda(x[i], x[i]);
domain->x2lamda(atom->nlocal, groupbit);
for (auto &ifix : rfix)
ifix->deform(0);
@ -937,13 +927,7 @@ void FixDeform::update_domain()
// convert atoms and rigid bodies back to box coords
if (remapflag == Domain::X_REMAP) {
double **x = atom->x;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
domain->lamda2x(x[i], x[i]);
domain->lamda2x(atom->nlocal, groupbit);
for (auto &ifix : rfix)
ifix->deform(1);