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Change Kokkos SNAP energy shared arrays from thread to team

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This commit is contained in:
Stan Moore
2019-01-07 16:26:16 -07:00
parent 3d374aa8b3
commit 60693a5f8a
2 changed files with 15 additions and 9 deletions
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6
src/KOKKOS/pair_snap_kokkos_impl.h
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@ -460,7 +460,9 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const
if (quadraticflag) {
my_sna.compute_bi(team);
team.team_barrier();
my_sna.copy_bi2bvec(team);
team.team_barrier();
}
// for neighbors of I within cutoff:
@ -564,7 +566,9 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const
if (!quadraticflag) {
my_sna.compute_bi(team);
team.team_barrier();
my_sna.copy_bi2bvec(team);
team.team_barrier();
}
// E = beta.B + 0.5*B^t.alpha.B
@ -572,7 +576,7 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const
// coeff[k] = alpha_ii or
// coeff[k] = alpha_ij = alpha_ji, j != i
Kokkos::single(Kokkos::PerThread(team), [&] () {
Kokkos::single(Kokkos::PerTeam(team), [&] () {
// evdwl = energy of atom I, sum over coeffs_k * Bi_k

18
src/KOKKOS/sna_kokkos_impl.h
View File

@ -368,11 +368,13 @@ void SNAKokkos<DeviceType>::compute_bi(const typename Kokkos::TeamPolicy<DeviceT
uarraytot_i(j,ma,mb) * zarray_i(j1,j2,j,mb,ma))*0.5;
}
b_j1_j2_j *= 2.0;
if (bzero_flag)
b_j1_j2_j -= bzero[j];
Kokkos::single(Kokkos::PerThread(team), [&] () {
b_j1_j2_j *= 2.0;
if (bzero_flag)
b_j1_j2_j -= bzero[j];
barray(j1,j2,j) = b_j1_j2_j;
barray(j1,j2,j) = b_j1_j2_j;
});
});
//} // end loop over j
//} // end loop over j1, j2
@ -1039,6 +1041,8 @@ void SNAKokkos<DeviceType>::create_team_scratch_arrays(const typename Kokkos::Te
uarraytot_i_a = uarraytot_i = t_sna_3d(team.team_scratch(1),jdim,jdim,jdim);
zarray_r = t_sna_5d(team.team_scratch(1),jdim,jdim,jdim,jdim,jdim);
zarray_i = t_sna_5d(team.team_scratch(1),jdim,jdim,jdim,jdim,jdim);
bvec = Kokkos::View<double*, Kokkos::LayoutRight, DeviceType>(team.team_scratch(1),ncoeff);
barray = t_sna_3d(team.team_scratch(1),jdim,jdim,jdim);
rij = t_sna_2d(team.team_scratch(1),nmax,3);
rcutij = t_sna_1d(team.team_scratch(1),nmax);
@ -1057,6 +1061,8 @@ T_INT SNAKokkos<DeviceType>::size_team_scratch_arrays() {
size += t_sna_3d::shmem_size(jdim,jdim,jdim); // uarraytot_i_a
size += t_sna_5d::shmem_size(jdim,jdim,jdim,jdim,jdim); // zarray_r
size += t_sna_5d::shmem_size(jdim,jdim,jdim,jdim,jdim); // zarray_i
size += Kokkos::View<double*, Kokkos::LayoutRight, DeviceType>::shmem_size(ncoeff); // bvec
size += t_sna_3d::shmem_size(jdim,jdim,jdim); // barray
size += t_sna_2d::shmem_size(nmax,3); // rij
size += t_sna_1d::shmem_size(nmax); // rcutij
@ -1073,8 +1079,6 @@ KOKKOS_INLINE_FUNCTION
void SNAKokkos<DeviceType>::create_thread_scratch_arrays(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team)
{
int jdim = twojmax + 1;
bvec = Kokkos::View<double*, Kokkos::LayoutRight, DeviceType>(team.thread_scratch(1),ncoeff);
barray = t_sna_3d(team.thread_scratch(1),jdim,jdim,jdim);
dbvec = Kokkos::View<double*[3], Kokkos::LayoutRight, DeviceType>(team.thread_scratch(1),ncoeff);
dbarray = t_sna_4d(team.thread_scratch(1),jdim,jdim,jdim);
@ -1090,8 +1094,6 @@ inline
T_INT SNAKokkos<DeviceType>::size_thread_scratch_arrays() {
T_INT size = 0;
int jdim = twojmax + 1;
size += Kokkos::View<double*, Kokkos::LayoutRight, DeviceType>::shmem_size(ncoeff); // bvec
size += t_sna_3d::shmem_size(jdim,jdim,jdim); // barray
size += Kokkos::View<double*[3], Kokkos::LayoutRight, DeviceType>::shmem_size(ncoeff); // dbvec
size += t_sna_4d::shmem_size(jdim,jdim,jdim); // dbarray