More changes for Kokkos neighbor (43c459ba) · Commits · 郑智淋 / lammps

src/KOKKOS/Install.sh

+2 −0

Original line number	Diff line number	Diff line
		@@ -109,6 +109,8 @@ action neigh_list_kokkos.cpp
		action neigh_list_kokkos.h
		action neighbor_kokkos.cpp
		action neighbor_kokkos.h
		action npair_copy_kokkos.cpp
		action npair_copy_kokkos.h
		action npair_kokkos.cpp
		action npair_kokkos.h
		action nbin_kokkos.cpp

src/KOKKOS/nbin_kokkos.cpp

+1 −0

Original line number	Diff line number	Diff line
		@@ -116,6 +116,7 @@ void NBinKokkos<DeviceType>::bin_atoms()
		k_bins = DAT::tdual_int_2d("bins", mbins, atoms_per_bin);
		bins = k_bins.view<DeviceType>();
		c_bins = bins;
		last_bin_memory = update->ntimestep;
		}
		}
		}

src/KOKKOS/npair_copy_kokkos.cpp

0 → 100644

+62 −0

Original line number	Diff line number	Diff line
		/* ----------------------------------------------------------------------
		LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
		http://lammps.sandia.gov, Sandia National Laboratories
		Steve Plimpton, sjplimp@sandia.gov

		Copyright (2003) Sandia Corporation. Under the terms of Contract
		DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
		certain rights in this software. This software is distributed under
		the GNU General Public License.

		See the README file in the top-level LAMMPS directory.
		------------------------------------------------------------------------- */

		#include "npair_copy_kokkos.h"
		#include "neighbor.h"
		#include "neigh_list_kokkos.h"
		#include "atom.h"
		#include "atom_vec.h"
		#include "molecule.h"
		#include "domain.h"
		#include "my_page.h"
		#include "error.h"

		using namespace LAMMPS_NS;

		/* ---------------------------------------------------------------------- */

		template<class DeviceType>
		NPairCopyKokkos<DeviceType>::NPairCopyKokkos(LAMMPS *lmp) : NPair(lmp) {}

		/* ----------------------------------------------------------------------
		create list which is simply a copy of parent list
		------------------------------------------------------------------------- */

		template<class DeviceType>
		void NPairCopyKokkos<DeviceType>::build(NeighList *list)
		{
		NeighList *listcopy = list->listcopy;

		list->inum = listcopy->inum;
		list->gnum = listcopy->gnum;
		list->ilist = listcopy->ilist;
		list->numneigh = listcopy->numneigh;
		list->firstneigh = listcopy->firstneigh;
		list->firstdouble = listcopy->firstdouble;
		list->ipage = listcopy->ipage;
		list->dpage = listcopy->dpage;

		NeighListKokkos<DeviceType>* list_kk = (NeighListKokkos<DeviceType>*) list;
		NeighListKokkos<DeviceType>* listcopy_kk = (NeighListKokkos<DeviceType>*) list->listcopy;

		list_kk->d_ilist = listcopy_kk->d_ilist;
		list_kk->d_numneigh = listcopy_kk->d_numneigh;
		list_kk->d_neighbors = listcopy_kk->d_neighbors;
		}

		namespace LAMMPS_NS {
		template class NPairCopyKokkos<LMPDeviceType>;
		#ifdef KOKKOS_HAVE_CUDA
		template class NPairCopyKokkos<LMPHostType>;
		#endif
		}

src/KOKKOS/npair_copy_kokkos.h

0 → 100644

+48 −0

Original line number	Diff line number	Diff line
		/* -- c++ -- ----------------------------------------------------------
		LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
		http://lammps.sandia.gov, Sandia National Laboratories
		Steve Plimpton, sjplimp@sandia.gov

		Copyright (2003) Sandia Corporation. Under the terms of Contract
		DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
		certain rights in this software. This software is distributed under
		the GNU General Public License.

		See the README file in the top-level LAMMPS directory.
		------------------------------------------------------------------------- */

		#ifdef NPAIR_CLASS

		NPairStyle(copy/kk/device,
		NPairCopyKokkos<LMPDeviceType>,
		NP_COPY \| NP_KOKKOS_DEVICE)

		NPairStyle(copy/kk/host,
		NPairCopyKokkos<LMPHostType>,
		NP_COPY \| NP_KOKKOS_HOST)

		#else

		#ifndef LMP_NPAIR_COPY_KOKKOS_H
		#define LMP_NPAIR_COPY_KOKKOS_H

		#include "npair.h"

		namespace LAMMPS_NS {

		template<class DeviceType>
		class NPairCopyKokkos : public NPair {
		public:
		NPairCopyKokkos(class LAMMPS *);
		~NPairCopyKokkos() {}
		void build(class NeighList *);
		};

		}

		#endif
		#endif

		/* ERROR/WARNING messages:

		*/

src/KOKKOS/npair_kokkos.cpp

+9 −6

Original line number	Diff line number	Diff line
		@@ -51,9 +51,9 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST>::copy_neighbor_info()
		k_ex2_type = neighborKK->k_ex2_type;
		k_ex_type = neighborKK->k_ex_type;
		k_ex1_group = neighborKK->k_ex1_group;
		k_ex2_group = neighborKK->k_ex1_group;
		k_ex1_bit = neighborKK->k_ex1_group;
		k_ex2_bit = neighborKK->k_ex1_group;
		k_ex2_group = neighborKK->k_ex2_group;
		k_ex1_bit = neighborKK->k_ex1_bit;
		k_ex2_bit = neighborKK->k_ex2_bit;
		k_ex_mol_group = neighborKK->k_ex_mol_group;
		k_ex_mol_bit = neighborKK->k_ex_mol_bit;
		}
		@@ -135,16 +135,16 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST>::build(NeighList *list_)
		atomKK->molecular,
		nbinx,nbiny,nbinz,mbinx,mbiny,mbinz,mbinxlo,mbinylo,mbinzlo,
		bininvx,bininvy,bininvz,
		exclude, nex_type,maxex_type,
		exclude, nex_type,
		k_ex1_type.view<DeviceType>(),
		k_ex2_type.view<DeviceType>(),
		k_ex_type.view<DeviceType>(),
		nex_group,maxex_group,
		nex_group,
		k_ex1_group.view<DeviceType>(),
		k_ex2_group.view<DeviceType>(),
		k_ex1_bit.view<DeviceType>(),
		k_ex2_bit.view<DeviceType>(),
		nex_mol, maxex_mol,
		nex_mol,
		k_ex_mol_group.view<DeviceType>(),
		k_ex_mol_bit.view<DeviceType>(),
		bboxhi,bboxlo,
		@@ -161,6 +161,8 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST>::build(NeighList *list_)
		k_ex2_bit.sync<DeviceType>();
		k_ex_mol_group.sync<DeviceType>();
		k_ex_mol_bit.sync<DeviceType>();
		k_bincount.sync<DeviceType>(),
		k_bins.sync<DeviceType>(),
		atomKK->sync(Device,X_MASK\|TYPE_MASK\|MASK_MASK\|MOLECULE_MASK\|TAG_MASK\|SPECIAL_MASK);

		data.special_flag[0] = special_flag[0];
		@@ -415,6 +417,7 @@ void NeighborKokkosExecute<DeviceType>::

		if(n >= new_maxneighs()) new_maxneighs() = n;
		}

		neigh_list.d_ilist(i) = i;
		}

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