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This commit is contained in:
Stan Moore
2018-03-01 11:52:39 -07:00
parent dbc308f352
commit ed494b295f
7 changed files with 88 additions and 86 deletions
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2
src/KOKKOS/fix_qeq_reax_kokkos.cpp
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@ -250,7 +250,7 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
k_t.template sync<DeviceType>();
if (neighflag != FULL)
red_o = Kokkos::Experimental::create_scatter_view<> (d_o); // allocate duplicated memory
red_o = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value> (d_o); // allocate duplicated memory
// 1st cg solve over b_s, s
cg_solve1();

3
src/KOKKOS/fix_qeq_reax_kokkos.h
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@ -22,7 +22,6 @@ FixStyle(qeq/reax/kk/host,FixQEqReaxKokkos<LMPHostType>)
#ifndef LMP_FIX_QEQ_REAX_KOKKOS_H
#define LMP_FIX_QEQ_REAX_KOKKOS_H
#include <Kokkos_ScatterView.hpp>
#include "fix_qeq_reax.h"
#include "kokkos_type.h"
#include "neigh_list.h"
@ -193,7 +192,7 @@ class FixQEqReaxKokkos : public FixQEqReax {
HAT::t_ffloat_2d h_s_hist, h_t_hist;
typename AT::t_ffloat_2d_randomread r_s_hist, r_t_hist;
Kokkos::Experimental::ScatterView<F_FLOAT*, typename AT::t_ffloat_1d::array_layout, DeviceType> red_o;
Kokkos::Experimental::ScatterView<F_FLOAT*, typename AT::t_ffloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value> red_o;
void init_shielding_k();
void init_hist();

74
src/KOKKOS/kokkos_type.h
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@ -20,6 +20,9 @@
#include <Kokkos_DualView.hpp>
#include <impl/Kokkos_Timer.hpp>
#include <Kokkos_Vectorization.hpp>
#include <Kokkos_ScatterView.hpp>
enum{FULL=1u,HALFTHREAD=2u,HALF=4u,N2=8u}; // same as in neigh_list_kokkos.h
#if defined(KOKKOS_HAVE_CXX11)
#undef ISFINITE
@ -205,6 +208,77 @@ struct ExecutionSpaceFromDevice<Kokkos::Cuda> {
};
#endif
// Determine memory traits for force array
// Do atomic trait when running HALFTHREAD neighbor list style
template<int NEIGHFLAG>
struct AtomicF {
enum {value = Kokkos::Unmanaged};
};
template<>
struct AtomicF<HALFTHREAD> {
enum {value = Kokkos::Atomic|Kokkos::Unmanaged};
};
// Determine memory traits for force array
// Do atomic trait when running HALFTHREAD neighbor list style with CUDA
template<int NEIGHFLAG, class DeviceType>
struct AtomicDup {
enum {value = Kokkos::Experimental::ScatterNonAtomic};
};
#ifdef KOKKOS_ENABLE_CUDA
template<>
struct AtomicDup<HALFTHREAD,Kokkos::Cuda> {
enum {value = Kokkos::Experimental::ScatterAtomic};
};
#endif
#ifdef LMP_KOKKOS_USE_ATOMICS
#ifdef KOKKOS_ENABLE_OPENMP
template<>
struct AtomicDup<HALFTHREAD,Kokkos::OpenMP> {
enum {value = Kokkos::Experimental::ScatterAtomic};
};
#endif
#ifdef KOKKOS_ENABLE_THREADS
template<>
struct AtomicDup<HALFTHREAD,Kokkos::Threads> {
enum {value = Kokkos::Experimental::ScatterAtomic};
};
#endif
#endif
// Determine duplication traits for force array
// Use duplication when running threaded and not using atomics
template<class DeviceType>
struct DupF {
enum {value = Kokkos::Experimental::ScatterNonDuplicated};
};
#ifndef LMP_KOKKOS_USE_ATOMICS
#ifdef KOKKOS_ENABLE_OPENMP
template<>
struct DupF<Kokkos::OpenMP> {
enum {value = Kokkos::Experimental::ScatterDuplicated};
};
#endif
#ifdef KOKKOS_ENABLE_THREADS
template<>
struct DupF<Kokkos::Threads> {
enum {value = Kokkos::Experimental::ScatterDuplicated};
};
#endif
#endif
// define precision
// handle global precision, force, energy, positions, kspace separately

2
src/KOKKOS/neigh_list_kokkos.h
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@ -20,7 +20,7 @@
namespace LAMMPS_NS {
enum{FULL=1u,HALFTHREAD=2u,HALF=4u,N2=8u};
enum{FULL=1u,HALFTHREAD=2u,HALF=4u,N2=8u}; // same as in kokkos_type.h
class AtomNeighbors
{

70
src/KOKKOS/pair_kokkos.h
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@ -48,76 +48,6 @@ struct DoCoul<1> {
typedef CoulTag type;
};
// Determine memory traits for force array
// Do atomic trait when running HALFTHREAD neighbor list style
template<int NEIGHFLAG>
struct AtomicF {
enum {value = Kokkos::Unmanaged};
};
template<>
struct AtomicF<HALFTHREAD> {
enum {value = Kokkos::Atomic|Kokkos::Unmanaged};
};
// Determine memory traits for force array
// Do atomic trait when running HALFTHREAD neighbor list style with CUDA
template<int NEIGHFLAG, class DeviceType>
struct AtomicDup {
enum {value = Kokkos::Experimental::ScatterNonAtomic};
};
#ifdef KOKKOS_ENABLE_CUDA
template<>
struct AtomicDup<HALFTHREAD,Kokkos::Cuda> {
enum {value = Kokkos::Experimental::ScatterAtomic};
};
#endif
#ifdef LMP_KOKKOS_USE_ATOMICS
#ifdef KOKKOS_ENABLE_OPENMP
template<>
struct AtomicDup<HALFTHREAD,Kokkos::OpenMP> {
enum {value = Kokkos::Experimental::ScatterAtomic};
};
#endif
#ifdef KOKKOS_ENABLE_THREADS
template<>
struct AtomicDup<HALFTHREAD,Kokkos::Threads> {
enum {value = Kokkos::Experimental::ScatterAtomic};
};
#endif
#endif
// Determine duplication traits for force array
// Use duplication when running threaded and not using atomics
template<class DeviceType>
struct DupF {
enum {value = Kokkos::Experimental::ScatterNonDuplicated};
};
#ifndef LMP_KOKKOS_USE_ATOMICS
#ifdef KOKKOS_ENABLE_OPENMP
template<>
struct DupF<Kokkos::OpenMP> {
enum {value = Kokkos::Experimental::ScatterDuplicated};
};
#endif
#ifdef KOKKOS_ENABLE_THREADS
template<>
struct DupF<Kokkos::Threads> {
enum {value = Kokkos::Experimental::ScatterDuplicated};
};
#endif
#endif
//Specialisation for Neighborlist types Half, HalfThread, Full
template <class PairStyle, int NEIGHFLAG, bool STACKPARAMS, class Specialisation = void>

22
src/KOKKOS/pair_reaxc_kokkos.cpp
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@ -723,9 +723,9 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
d_ilist = k_list->d_ilist;
// allocate duplicated memory
dup_f = Kokkos::Experimental::create_scatter_view<>(f);
dup_eatom = Kokkos::Experimental::create_scatter_view<>(v_eatom);
dup_vatom = Kokkos::Experimental::create_scatter_view<>(v_vatom);
dup_f = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value>(f);
dup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value>(v_eatom);
dup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value>(v_vatom);
if (eflag_global) {
for (int i = 0; i < 14; i++)
@ -797,8 +797,8 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
}
// allocate duplicated memory
dup_dDeltap_self = Kokkos::Experimental::create_scatter_view<>(d_dDeltap_self);
dup_total_bo = Kokkos::Experimental::create_scatter_view<>(d_total_bo);
dup_dDeltap_self = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value>(d_dDeltap_self);
dup_total_bo = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value>(d_total_bo);
// Neighbor lists for bond and hbond
@ -840,16 +840,16 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
resize = resize_bo || resize_hb;
if (resize) {
allocate_array();
dup_dDeltap_self = Kokkos::Experimental::create_scatter_view<>(d_dDeltap_self);
dup_total_bo = Kokkos::Experimental::create_scatter_view<>(d_total_bo);
dup_dDeltap_self = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value>(d_dDeltap_self);
dup_total_bo = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value>(d_total_bo);
}
}
// allocate duplicated memory
dup_CdDelta = Kokkos::Experimental::create_scatter_view<>(d_CdDelta);
//dup_Cdbo = Kokkos::Experimental::create_scatter_view<>(d_Cdbo);
//dup_Cdbopi = Kokkos::Experimental::create_scatter_view<>(d_Cdbopi);
//dup_Cdbopi2 = Kokkos::Experimental::create_scatter_view<>(d_Cdbopi2);
dup_CdDelta = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value>(d_CdDelta);
//dup_Cdbo = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value>(d_Cdbo);
//dup_Cdbopi = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value>(d_Cdbopi);
//dup_Cdbopi2 = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum,DupF<DeviceType>::value>(d_Cdbopi2);
// reduction over duplicated memory
Kokkos::Experimental::contribute(d_total_bo, dup_total_bo); // needed in BondOrder1

1
src/KOKKOS/pair_reaxc_kokkos.h
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@ -24,7 +24,6 @@ PairStyle(reax/c/kk/host,PairReaxCKokkos<LMPHostType>)
#define LMP_PAIR_REAXC_KOKKOS_H
#include <stdio.h>
#include <Kokkos_ScatterView.hpp>
#include "pair_kokkos.h"
#include "pair_reaxc.h"
#include "neigh_list_kokkos.h"