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bugfix dilate option, test now passes

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This commit is contained in:
alphataubio
2024-08-04 03:29:34 -04:00
parent 0e9a419593
commit 298329dc74
1 changed files with 18 additions and 9 deletions
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27
src/KOKKOS/fix_nh_kokkos.cpp
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@ -50,6 +50,7 @@ template<class DeviceType>
FixNHKokkos<DeviceType>::FixNHKokkos(LAMMPS *lmp, int narg, char **arg) : FixNH(lmp, narg, arg)
{
kokkosable = 1;
atomKK = (AtomKokkos *)atom;
domainKK = (DomainKokkos *) domain;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
@ -289,7 +290,7 @@ void FixNHKokkos<DeviceType>::remap()
double oldlo,oldhi;
double expfac;
int nlocal = atom->nlocal;
int nlocal = atomKK->nlocal;
double *h = domain->h;
// omega is not used, except for book-keeping
@ -298,13 +299,15 @@ void FixNHKokkos<DeviceType>::remap()
// convert pertinent atoms and rigid bodies to lamda coords
domainKK->x2lamda(nlocal);
//if (allremap) domainKK->x2lamda(nlocal);
//else {
// for (i = 0; i < nlocal; i++)
// if (mask[i] & dilate_group_bit)
// domain->x2lamda(x[i],x[i]);
//}
x = atomKK->k_x.template view<DeviceType>();
if (allremap) domainKK->x2lamda(nlocal);
else {
for ( int i = 0; i < nlocal; i++)
if (mask[i] & dilate_group_bit)
domainKK->x2lamda(&x(i,0), &x(i,0));
}
if (rfix.size() > 0)
error->all(FLERR,"Cannot (yet) use rigid bodies with fix nh and Kokkos");
@ -446,13 +449,19 @@ void FixNHKokkos<DeviceType>::remap()
// convert pertinent atoms and rigid bodies back to box coords
domainKK->lamda2x(nlocal);
//domainKK->lamda2x(nlocal);
//if (allremap) domainKK->lamda2x(nlocal);
//else {
// for (i = 0; i < nlocal; i++)
// if (mask[i] & dilate_group_bit)
// domain->lamda2x(x[i],x[i]);
//}
if (allremap) domainKK->lamda2x(nlocal);
else {
for ( int i = 0; i < nlocal; i++)
if (mask[i] & dilate_group_bit)
domainKK->lamda2x(&x(i,0), &x(i,0));
}
// for (auto &ifix : rfix) ifix->deform(1);
}