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Merge pull request #867 from stanmoore1/kk_tweaks

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Tweaks to KOKKOS package
This commit is contained in:
Steve Plimpton
2018-04-20 14:35:58 -06:00
committed by GitHub
parent c5127eca89 49d524e442
commit 836027dbd8
3 changed files with 13 additions and 28 deletions
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29
src/KOKKOS/pair_reaxc_kokkos.cpp
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@ -89,6 +89,17 @@ PairReaxCKokkos<DeviceType>::~PairReaxCKokkos()
tmpid = NULL;
memoryKK->destroy_kokkos(k_tmpbo,tmpbo);
tmpbo = NULL;
// deallocate views of views in serial to prevent race condition in profiling tools
for (int i = 0; i < k_LR.extent(0); i++) {
for (int j = 0; j < k_LR.extent(1); j++) {
k_LR.h_view(i,j).d_vdW = decltype(k_LR.h_view(i,j).d_vdW )();
k_LR.h_view(i,j).d_CEvd = decltype(k_LR.h_view(i,j).d_CEvd )();
k_LR.h_view(i,j).d_ele = decltype(k_LR.h_view(i,j).d_ele )();
k_LR.h_view(i,j).d_CEclmb = decltype(k_LR.h_view(i,j).d_CEclmb)();
}
}
}
/* ---------------------------------------------------------------------- */
@ -376,47 +387,31 @@ void PairReaxCKokkos<DeviceType>::init_md()
for (int j = i; j <= ntypes; ++j) {
int n = LR[i][j].n;
if (n == 0) continue;
k_LR.h_view(i,j).xmin = LR[i][j].xmin;
k_LR.h_view(i,j).xmax = LR[i][j].xmax;
k_LR.h_view(i,j).n = LR[i][j].n;
k_LR.h_view(i,j).dx = LR[i][j].dx;
k_LR.h_view(i,j).inv_dx = LR[i][j].inv_dx;
k_LR.h_view(i,j).a = LR[i][j].a;
k_LR.h_view(i,j).m = LR[i][j].m;
k_LR.h_view(i,j).c = LR[i][j].c;
typename LR_lookup_table_kk<DeviceType>::tdual_LR_data_1d k_y = typename LR_lookup_table_kk<DeviceType>::tdual_LR_data_1d("lookup:LR[i,j].y",n);
typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d k_H = typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d("lookup:LR[i,j].H",n);
typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d k_vdW = typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d("lookup:LR[i,j].vdW",n);
typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d k_CEvd = typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d("lookup:LR[i,j].CEvd",n);
typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d k_ele = typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d("lookup:LR[i,j].ele",n);
typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d k_CEclmb = typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d("lookup:LR[i,j].CEclmb",n);
k_LR.h_view(i,j).d_y = k_y.template view<DeviceType>();
k_LR.h_view(i,j).d_H = k_H.template view<DeviceType>();
k_LR.h_view(i,j).d_vdW = k_vdW.template view<DeviceType>();
k_LR.h_view(i,j).d_CEvd = k_CEvd.template view<DeviceType>();
k_LR.h_view(i,j).d_ele = k_ele.template view<DeviceType>();
k_LR.h_view(i,j).d_CEclmb = k_CEclmb.template view<DeviceType>();
for (int k = 0; k < n; k++) {
k_y.h_view(k) = LR[i][j].y[k];
k_H.h_view(k) = LR[i][j].H[k];
k_vdW.h_view(k) = LR[i][j].vdW[k];
k_CEvd.h_view(k) = LR[i][j].CEvd[k];
k_ele.h_view(k) = LR[i][j].ele[k];
k_CEclmb.h_view(k) = LR[i][j].CEclmb[k];
}
k_y.template modify<LMPHostType>();
k_H.template modify<LMPHostType>();
k_vdW.template modify<LMPHostType>();
k_CEvd.template modify<LMPHostType>();
k_ele.template modify<LMPHostType>();
k_CEclmb.template modify<LMPHostType>();
k_y.template sync<DeviceType>();
k_H.template sync<DeviceType>();
k_vdW.template sync<DeviceType>();
k_CEvd.template sync<DeviceType>();
k_ele.template sync<DeviceType>();
@ -1216,7 +1211,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeTabulatedLJCoulomb<N
const int tmin = MIN( itype, jtype );
const int tmax = MAX( itype, jtype );
const LR_lookup_table_kk<DeviceType> t = d_LR(tmin,tmax);
const LR_lookup_table_kk<DeviceType>& t = d_LR(tmin,tmax);
/* Cubic Spline Interpolation */

10
src/KOKKOS/pair_reaxc_kokkos.h
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@ -42,21 +42,11 @@ namespace LAMMPS_NS {
template<class DeviceType>
struct LR_lookup_table_kk
{
typedef Kokkos::DualView<LR_data*,Kokkos::LayoutRight,DeviceType> tdual_LR_data_1d;
typedef typename tdual_LR_data_1d::t_dev t_LR_data_1d;
typedef Kokkos::DualView<cubic_spline_coef*,Kokkos::LayoutRight,DeviceType> tdual_cubic_spline_coef_1d;
typedef typename tdual_cubic_spline_coef_1d::t_dev t_cubic_spline_coef_1d;
double xmin, xmax;
int n;
double dx, inv_dx;
double a;
double m;
double c;
t_LR_data_1d d_y;
t_cubic_spline_coef_1d d_H;
t_cubic_spline_coef_1d d_vdW, d_CEvd;
t_cubic_spline_coef_1d d_ele, d_CEclmb;
};

2
src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
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@ -23,7 +23,7 @@ ARCHIVE = ar
ARFLAGS = -rc
SHLIBFLAGS = -shared
KOKKOS_DEVICES = Cuda
KOKKOS_ARCH = Kepler35
KOKKOS_ARCH = Kepler35
# ---------------------------------------------------------------------
# LAMMPS-specific settings, all OPTIONAL