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add vcm() and angmom()

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This commit is contained in:
alphataubio
2024-10-25 19:14:20 -04:00
parent e91b5dce78
commit ea7fd079ce
2 changed files with 126 additions and 3 deletions
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127
src/KOKKOS/group_kokkos.cpp
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@ -82,15 +82,12 @@ template<class DeviceType>
void GroupKokkos<DeviceType>::xcm(int igroup, double masstotal, double *cm)
{
int groupbit = bitmask[igroup];
auto d_x = atomKK->k_x.template view<DeviceType>();
auto d_mask = atomKK->k_mask.template view<DeviceType>();
auto d_type = atomKK->k_type.template view<DeviceType>();
auto d_image = atomKK->k_image.template view<DeviceType>();
auto l_prd = Few<double, 3>(domain->prd);
auto l_h = Few<double, 6>(domain->h);
auto l_triclinic = domain->triclinic;
double cmone[3];
if (atomKK->rmass) {
@ -114,6 +111,7 @@ void GroupKokkos<DeviceType>::xcm(int igroup, double masstotal, double *cm)
} else {
auto d_mass = atomKK->k_mass.template view<DeviceType>();
auto d_type = atomKK->k_type.template view<DeviceType>();
Kokkos::parallel_reduce(atom->nlocal, KOKKOS_LAMBDA(const int i, double &l_cmx, double &l_cmy, double &l_cmz) {
if (d_mask(i) & groupbit) {
@ -139,6 +137,129 @@ void GroupKokkos<DeviceType>::xcm(int igroup, double masstotal, double *cm)
}
}
/* ----------------------------------------------------------------------
compute the center-of-mass velocity of group of atoms
masstotal = total mass
return center-of-mass velocity in vcm[]
------------------------------------------------------------------------- */
template<class DeviceType>
void GroupKokkos<DeviceType>::vcm(int igroup, double masstotal, double *vcm)
{
int groupbit = bitmask[igroup];
auto d_v = atomKK->k_v.template view<DeviceType>();
auto d_mask = atomKK->k_mask.template view<DeviceType>();
auto d_image = atomKK->k_image.template view<DeviceType>();
double p[3], massone;
p[0] = p[1] = p[2] = 0.0;
if (atomKK->rmass) {
auto d_rmass = atomKK->k_rmass.template view<DeviceType>();
Kokkos::parallel_reduce(atom->nlocal, KOKKOS_LAMBDA(const int i, double &l_px, double &l_py, double &l_pz) {
if (d_mask(i) & groupbit) {
double massone = d_rmass(i);
l_px += d_v(i,0) * massone;
l_py += d_v(i,1) * massone;
l_pz += d_v(i,2) * massone;
}
}, p[0], p[1], p[2]);
} else {
auto d_mass = atomKK->k_mass.template view<DeviceType>();
auto d_type = atomKK->k_type.template view<DeviceType>();
Kokkos::parallel_reduce(atom->nlocal, KOKKOS_LAMBDA(const int i, double &l_px, double &l_py, double &l_pz) {
if (d_mask(i) & groupbit) {
double massone = d_mass(d_type(i));
l_px += d_v(i,0) * massone;
l_py += d_v(i,1) * massone;
l_pz += d_v(i,2) * massone;
}
}, p[0], p[1], p[2]);
}
MPI_Allreduce(p, vcm, 3, MPI_DOUBLE, MPI_SUM, world);
if (masstotal > 0.0) {
vcm[0] /= masstotal;
vcm[1] /= masstotal;
vcm[2] /= masstotal;
}
}
/* ----------------------------------------------------------------------
compute the angular momentum L (lmom) of group
around center-of-mass cm
must unwrap atoms to compute L correctly
------------------------------------------------------------------------- */
template<class DeviceType>
void GroupKokkos<DeviceType>::angmom(int igroup, double *cm, double *lmom)
{
int groupbit = bitmask[igroup];
auto d_x = atomKK->k_x.template view<DeviceType>();
auto d_v = atomKK->k_v.template view<DeviceType>();
auto d_mask = atomKK->k_mask.template view<DeviceType>();
auto d_image = atomKK->k_image.template view<DeviceType>();
auto l_prd = Few<double, 3>(domain->prd);
auto l_h = Few<double, 6>(domain->h);
auto l_triclinic = domain->triclinic;
double p[3] = {0.0, 0.0, 0.0};
if (atomKK->rmass) {
auto d_rmass = atomKK->k_rmass.template view<DeviceType>();
Kokkos::parallel_reduce(atom->nlocal, KOKKOS_LAMBDA(const int i, double &l_px, double &l_py, double &l_pz) {
if (d_mask(i) & groupbit) {
double massone = d_rmass(i);
Few<double,3> x_i;
x_i[0] = d_x(i,0);
x_i[1] = d_x(i,1);
x_i[2] = d_x(i,2);
auto unwrapKK = DomainKokkos::unmap(l_prd,l_h,l_triclinic,x_i,d_image(i));
double dx = unwrapKK[0] - cm[0];
double dy = unwrapKK[1] - cm[1];
double dz = unwrapKK[2] - cm[2];
l_px += massone * (dy * d_v(i,2) - dz * d_v(i,1));
l_py += massone * (dz * d_v(i,0) - dx * d_v(i,2));
l_pz += massone * (dx * d_v(i,1) - dy * d_v(i,0));
}
}, p[0], p[1], p[2]);
} else {
auto d_mass = atomKK->k_mass.template view<DeviceType>();
auto d_type = atomKK->k_type.template view<DeviceType>();
Kokkos::parallel_reduce(atom->nlocal, KOKKOS_LAMBDA(const int i, double &l_px, double &l_py, double &l_pz) {
if (d_mask(i) & groupbit) {
double massone = d_mass(d_type(i));
Few<double,3> x_i;
x_i[0] = d_x(i,0);
x_i[1] = d_x(i,1);
x_i[2] = d_x(i,2);
auto unwrapKK = DomainKokkos::unmap(l_prd,l_h,l_triclinic,x_i,d_image(i));
double dx = unwrapKK[0] - cm[0];
double dy = unwrapKK[1] - cm[1];
double dz = unwrapKK[2] - cm[2];
l_px += massone * (dy * d_v(i,2) - dz * d_v(i,1));
l_py += massone * (dz * d_v(i,0) - dx * d_v(i,2));
l_pz += massone * (dx * d_v(i,1) - dy * d_v(i,0));
}
}, p[0], p[1], p[2]);
}
MPI_Allreduce(p, lmom, 3, MPI_DOUBLE, MPI_SUM, world);
}
namespace LAMMPS_NS {
template class GroupKokkos<LMPDeviceType>;
#ifdef LMP_KOKKOS_GPU

2
src/KOKKOS/group_kokkos.h
View File

@ -25,6 +25,8 @@ class GroupKokkos : public Group {
GroupKokkos(class LAMMPS *);
double mass(int); // total mass of atoms in group
void xcm(int, double, double *); // center-of-mass coords of group
void vcm(int, double, double *); // center-of-mass velocity of group
void angmom(int, double *, double *); // angular momentum of group
};
} // namespace LAMMPS_NS