Fix issues (8a9a7f4e) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_qeq_reax_kokkos.cpp

+5 −5

Original line number	Diff line number	Diff line
		@@ -255,7 +255,7 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
		k_t.template sync<DeviceType>();

		if (neighflag != FULL)
		red_o = Kokkos::Experimental::create_reduction_view<> (k_o.d_view); // allocate duplicated memory
		red_o = Kokkos::Experimental::create_reduction_view<> (d_o); // allocate duplicated memory

		// 1st cg solve over b_s, s
		cg_solve1();
		@@ -502,7 +502,7 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve1()
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagZeroQGhosts>(nlocal,nlocal+atom->nghost),*this);
		FixQEqReaxKokkosSparse13Functor<DeviceType,HALFTHREAD> sparse13_functor(this);
		Kokkos::parallel_for(inum,sparse13_functor);
		Kokkos::Experimental::contribute(k_o.d_view, red_o);
		Kokkos::Experimental::contribute(d_o, red_o);
		} else {
		Kokkos::parallel_for(Kokkos::TeamPolicy <DeviceType, TagSparseMatvec1> (inum, teamsize), *this);
		}
		@@ -553,7 +553,7 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve1()
		red_o.reset_except(d_o);
		FixQEqReaxKokkosSparse23Functor<DeviceType,HALFTHREAD> sparse23_functor(this);
		Kokkos::parallel_for(inum,sparse23_functor);
		Kokkos::Experimental::contribute(k_o.d_view, red_o);
		Kokkos::Experimental::contribute(d_o, red_o);
		} else {
		Kokkos::parallel_for(Kokkos::TeamPolicy <DeviceType, TagSparseMatvec2> (inum, teamsize), *this);
		}
		@@ -626,7 +626,7 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve2()
		red_o.reset_except(d_o);
		FixQEqReaxKokkosSparse33Functor<DeviceType,HALFTHREAD> sparse33_functor(this);
		Kokkos::parallel_for(inum,sparse33_functor);
		Kokkos::Experimental::contribute(k_o.d_view, red_o);
		Kokkos::Experimental::contribute(d_o, red_o);
		} else {
		Kokkos::parallel_for(Kokkos::TeamPolicy <DeviceType, TagSparseMatvec3> (inum, teamsize), *this);
		}
		@@ -677,7 +677,7 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve2()
		red_o.reset_except(d_o);
		FixQEqReaxKokkosSparse23Functor<DeviceType,HALFTHREAD> sparse23_functor(this);
		Kokkos::parallel_for(inum,sparse23_functor);
		Kokkos::Experimental::contribute(k_o.d_view, red_o);
		Kokkos::Experimental::contribute(d_o, red_o);
		} else {
		Kokkos::parallel_for(Kokkos::TeamPolicy <DeviceType, TagSparseMatvec2> (inum, teamsize), *this);
		}

src/KOKKOS/pair_kokkos.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -19,10 +19,10 @@
		#define LMP_PAIR_KOKKOS_H

		#include "Kokkos_Macros.hpp"
		#include "Kokkos_Vectorization.hpp"
		#include "Kokkos_ReductionView.hpp"
		#include "pair.h"
		#include "neigh_list_kokkos.h"
		#include "Kokkos_Vectorization.hpp"
		#include "Kokkos_ReductionView.hpp"

		namespace LAMMPS_NS {

src/KOKKOS/pair_reaxc_kokkos.cpp

+41 −59

Original line number	Diff line number	Diff line
		@@ -712,11 +712,9 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		d_ilist = k_list->d_ilist;

		// allocate duplicated memory
		if (neighflag != FULL) {
		dup_f = Kokkos::Experimental::create_reduction_view<>(f);
		dup_eatom = Kokkos::Experimental::create_reduction_view<>(v_eatom);
		dup_vatom = Kokkos::Experimental::create_reduction_view<>(v_vatom);
		}

		if (eflag_global) {
		for (int i = 0; i < 14; i++)
		@@ -788,10 +786,8 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		}

		// allocate duplicated memory
		if (neighflag != FULL) {
		dup_dDeltap_self = Kokkos::Experimental::create_reduction_view<>(d_dDeltap_self);
		dup_total_bo = Kokkos::Experimental::create_reduction_view<>(d_total_bo);
		}

		// Neighbor lists for bond and hbond

		@@ -832,23 +828,18 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		resize = resize_bo \|\| resize_hb;
		if (resize) {
		allocate_array();
		if (neighflag != FULL) {
		dup_dDeltap_self = Kokkos::Experimental::create_reduction_view<>(d_dDeltap_self);
		dup_total_bo = Kokkos::Experimental::create_reduction_view<>(d_total_bo);
		}
		}
		}

		// allocate duplicated memory
		if (neighflag != FULL) {
		dup_CdDelta = Kokkos::Experimental::create_reduction_view<>(d_CdDelta);
		//dup_Cdbo = Kokkos::Experimental::create_reduction_view<>(d_Cdbo);
		//dup_Cdbopi = Kokkos::Experimental::create_reduction_view<>(d_Cdbopi);
		//dup_Cdbopi2 = Kokkos::Experimental::create_reduction_view<>(d_Cdbopi2);
		}

		// reduction over duplicated memory
		if (neighflag != FULL)
		Kokkos::Experimental::contribute(d_total_bo, dup_total_bo); // needed in BondOrder1

		// Bond order
		@@ -955,7 +946,6 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		ev_all.evdwl += ev.ereax[8];

		// reduction over duplicated memory
		if (neighflag != FULL) {
		Kokkos::Experimental::contribute(d_dDeltap_self, dup_dDeltap_self); // needed in ComputeBond2
		Kokkos::Experimental::contribute(d_CdDelta, dup_CdDelta); // needed in ComputeBond2

		@@ -965,18 +955,16 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		//dup_Cdbo.reset_except(d_Cdbo);
		//dup_Cdbopi.reset_except(d_Cdbopi);
		//dup_Cdbopi2.reset_except(d_Cdbopi2);
		}

		// Bond force
		if (neighflag == HALF) {
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxUpdateBond<HALF> >(0,ignum),*this);

		// reduction over duplicated memory
		//if (neighflag != FULL) {
		//Kokkos::Experimental::contribute(d_Cdbo, dup_Cdbo); // needed in ComputeBond2
		//Kokkos::Experimental::contribute(d_Cdbopi, dup_Cdbopi); // needed in ComputeBond2
		//Kokkos::Experimental::contribute(d_Cdbopi2, dup_Cdbopi2); // needed in ComputeBond2
		//}

		if (evflag)
		Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeBond2<HALF,1> >(0,ignum),*this,ev);
		else
		@@ -987,11 +975,10 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxUpdateBond<HALFTHREAD> >(0,ignum),*this);

		// reduction over duplicated memory
		//if (neighflag != FULL) {
		//Kokkos::Experimental::contribute(d_Cdbo, dup_Cdbo); // needed in ComputeBond2
		//Kokkos::Experimental::contribute(d_Cdbopi, dup_Cdbopi); // needed in ComputeBond2
		//Kokkos::Experimental::contribute(d_Cdbopi2, dup_Cdbopi2); // needed in ComputeBond2
		//}

		if (evflag)
		Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeBond2<HALFTHREAD,1> >(0,ignum),*this,ev);
		else
		@@ -1001,7 +988,6 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		}

		// reduction over duplicated memory
		if (neighflag != FULL)
		Kokkos::Experimental::contribute(f, dup_f);

		if (eflag_global) {
		@@ -1020,14 +1006,12 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		if (vflag_fdotr) pair_virial_fdotr_compute(this);

		if (eflag_atom) {
		if (neighflag != FULL)
		Kokkos::Experimental::contribute(v_eatom, dup_eatom);
		k_eatom.template modify<DeviceType>();
		k_eatom.template sync<LMPHostType>();
		}

		if (vflag_atom) {
		if (neighflag != FULL)
		Kokkos::Experimental::contribute(v_vatom, dup_vatom);
		k_vatom.template modify<DeviceType>();
		k_vatom.template sync<LMPHostType>();
		@@ -1037,7 +1021,6 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		FindBondSpecies();

		// free duplicated memory
		if (neighflag != FULL) {
		dup_f = decltype(dup_f)();
		dup_dDeltap_self = decltype(dup_dDeltap_self)();
		dup_total_bo = decltype(dup_total_bo)();
		@@ -1047,7 +1030,6 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		//dup_Cdbopi2 = decltype(dup_Cdbopi2)();
		dup_eatom = decltype(dup_eatom)();
		dup_vatom = decltype(dup_vatom)();
		}

		copymode = 0;
		}

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