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get fix_momentum_kokkos to compile on White

This commit is contained in:
Dan Ibanez 2016-12-21 08:01:19 -07:00
parent 01e3a31639
commit d9a0f575f6
1 changed files with 10 additions and 6 deletions
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16
src/KOKKOS/fix_momentum_kokkos.cpp
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@ -49,15 +49,17 @@ FixMomentumKokkos<DeviceType>::FixMomentumKokkos(LAMMPS *lmp, int narg, char **a
template<class DeviceType>
static double get_kinetic_energy(
AtomKokkos* atomKK,
MPI_Comm world,
int groupbit,
int nlocal,
typename ArrayTypes<DeviceType>::t_v_array_randomread v,
typename ArrayTypes<DeviceType>::t_int_1d_randomread mask)
{
using AT = ArrayTypes<DeviceType>;
auto execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
double ke=0.0;
// D.I. : does this atom->rmass check make sense in Kokkos mode ?
if (atom->rmass) {
if (atomKK->rmass) {
atomKK->sync(execution_space, RMASS_MASK);
typename AT::t_float_1d_randomread rmass = atomKK->k_rmass.view<DeviceType>();
Kokkos::parallel_reduce(nlocal, LAMMPS_LAMBDA(int i, double& update) {
@ -102,12 +104,14 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
// compute kinetic energy before momentum removal, if needed
if (rescale) ekin_old = get_kinetic_energy<DeviceType>(groupbit, nlocal, v, mask);
if (rescale) {
ekin_old = get_kinetic_energy<DeviceType>(atomKK, world, groupbit, nlocal, v, mask);
}
auto groupbit2 = groupbit;
if (linear) {
double vcm[3];
group->vcm(igroup,masstotal,vcm); // will need to change when Group has Kokkos
Few<double, 3> vcm;
group->vcm(igroup,masstotal,&vcm[0]);
// adjust velocities by vcm to zero linear momentum
// only adjust a component if flag is set
@ -162,7 +166,7 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
if (rescale) {
ekin_new = get_kinetic_energy<DeviceType>(groupbit, nlocal, v, mask);
ekin_new = get_kinetic_energy<DeviceType>(atomKK, world, groupbit, nlocal, v, mask);
double factor = 1.0;
if (ekin_new != 0.0) factor = sqrt(ekin_old/ekin_new);