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This commit is contained in:
Stan Moore
2021-01-22 08:55:20 -07:00
parent 0b409116aa
commit 3bbedb1cd9
7 changed files with 24 additions and 19 deletions
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12
src/KOKKOS/fix_shake_kokkos.cpp
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@ -242,7 +242,8 @@ void FixShakeKokkos<DeviceType>::pre_neighbor()
auto d_nlist = this->d_nlist;
auto map_array = this->map_array;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,nlocal), LAMMPS_LAMBDA(const int& i) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,nlocal),
LAMMPS_LAMBDA(const int& i) {
if (d_shake_flag[i]) {
if (d_shake_flag[i] == 2) {
const int atom1 = map_array(d_shake_atom(i,0));
@ -480,7 +481,8 @@ int FixShakeKokkos<DeviceType>::dof(int igroup)
auto mask = this->d_mask;
auto groupbit = group->bitmask[igroup];
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,nlocal), LAMMPS_LAMBDA(const int& i, int& n) {
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,nlocal),
LAMMPS_LAMBDA(const int& i, int& n) {
if (!(mask[i] & groupbit)) return;
if (d_shake_flag[i] == 0) return;
if (d_shake_atom(i,0) != tag[i]) return;
@ -536,7 +538,8 @@ void FixShakeKokkos<DeviceType>::unconstrained_update()
auto rmass = this->d_rmass;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,nlocal), LAMMPS_LAMBDA(const int& i) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,nlocal),
LAMMPS_LAMBDA(const int& i) {
if (d_shake_flag[i]) {
const double dtfmsq = dtfsq / rmass[i];
d_xshake(i,0) = x(i,0) + dtv*v(i,0) + dtfmsq*f(i,0);
@ -549,7 +552,8 @@ void FixShakeKokkos<DeviceType>::unconstrained_update()
auto mass = this->d_mass;
auto type = this->d_type;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,nlocal), LAMMPS_LAMBDA(const int& i) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,nlocal),
LAMMPS_LAMBDA(const int& i) {
if (d_shake_flag[i]) {
const double dtfmsq = dtfsq / mass[type[i]];
d_xshake(i,0) = x(i,0) + dtv*v(i,0) + dtfmsq*f(i,0);