Merge pull request #3 from stanmoore1/kk_yukawa (1baecc68) · Commits · 郑智淋 / lammps

src/KOKKOS/Install.sh

+2 −0

Original line number	Diff line number	Diff line
		@@ -229,6 +229,8 @@ action pair_tersoff_mod_kokkos.cpp pair_tersoff_mod.cpp
		action pair_tersoff_mod_kokkos.h pair_tersoff_mod.h
		action pair_tersoff_zbl_kokkos.cpp pair_tersoff_zbl.cpp
		action pair_tersoff_zbl_kokkos.h pair_tersoff_zbl.h
		action pair_yukawa_kokkos.cpp
		action pair_yukawa_kokkos.h
		action pppm_kokkos.cpp pppm.cpp
		action pppm_kokkos.h pppm.h
		action rand_pool_wrap_kokkos.cpp

src/KOKKOS/pair_yukawa_kokkos.cpp

+2 −28

Original line number	Diff line number	Diff line
		@@ -16,15 +16,6 @@
		------------------------------------------------------------------------- */
		#include <math.h>
		#include <stdlib.h>
		// #include "pair_yukawa.h"
		// #include "atom.h"
		//#include "force.h"
		//#include "comm.h"
		//#include "neigh_list.h"
		//#include "memory.h"
		//#include "error.h"

		// These were added.
		#include "pair_yukawa_kokkos.h"
		#include "kokkos.h"
		#include "atom_kokkos.h"
		@@ -40,7 +31,6 @@
		#include "memory.h"
		#include "error.h"
		#include "atom_masks.h"
		// end These were added.

		using namespace LAMMPS_NS;
		using namespace MathConst;
		@@ -109,19 +99,6 @@ void PairYukawaKokkos<DeviceType>::allocate()
		params = k_params.template view<DeviceType>();
		}

		/* ----------------------------------------------------------------------
		global settings
		------------------------------------------------------------------------- */

		template<class DeviceType>
		void PairYukawaKokkos<DeviceType>::settings(int narg, char **arg)
		{
		if (narg != 2) error->all(FLERR,"Illegal pair_style command");

		PairYukawa::settings(2,arg);
		}


		/* ----------------------------------------------------------------------
		init specific to this pair style
		------------------------------------------------------------------------- */
		@@ -158,9 +135,6 @@ void PairYukawaKokkos<DeviceType>::init_style()
		} else if (neighflag == HALF \|\| neighflag == HALFTHREAD) {
		neighbor->requests[irequest]->full = 0;
		neighbor->requests[irequest]->half = 1;
		} else if (neighflag == N2) {
		neighbor->requests[irequest]->full = 0;
		neighbor->requests[irequest]->half = 0;
		} else {
		error->all(FLERR,"Cannot use chosen neighbor list style with yukawa/kk");
		}

src/KOKKOS/pair_yukawa_kokkos.h

+16 −16

Original line number	Diff line number	Diff line
		@@ -31,15 +31,15 @@ namespace LAMMPS_NS {
		template<class DeviceType>
		class PairYukawaKokkos : public PairYukawa {
		public:
		enum {EnabledNeighFlags=FULL\|HALFTHREAD\|HALF\|N2};
		enum {EnabledNeighFlags=FULL\|HALFTHREAD\|HALF};
		enum {COUL_FLAG=0};
		typedef DeviceType device_type;
		typedef ArrayTypes<DeviceType> AT;

		PairYukawaKokkos(class LAMMPS *);
		virtual ~PairYukawaKokkos();

		void compute(int, int);
		void settings(int, char**);
		void init_style();
		double init_one(int,int);

		@@ -78,22 +78,22 @@ class PairYukawaKokkos : public PairYukawa {
		typename Kokkos::DualView<params_yukawa**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
		params_yukawa m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
		F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
		typename ArrayTypes<DeviceType>::t_x_array_randomread x;
		typename ArrayTypes<DeviceType>::t_x_array c_x;
		typename ArrayTypes<DeviceType>::t_f_array f;
		typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
		typename AT::t_x_array_randomread x;
		typename AT::t_x_array c_x;
		typename AT::t_f_array f;
		typename AT::t_int_1d_randomread type;

		DAT::tdual_efloat_1d k_eatom;
		DAT::tdual_virial_array k_vatom;
		typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
		typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
		typename ArrayTypes<DeviceType>::t_tagint_1d tag;
		typename AT::t_efloat_1d d_eatom;
		typename AT::t_virial_array d_vatom;
		typename AT::t_tagint_1d tag;

		int newton_pair;
		double special_lj[4];

		typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
		typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
		typename AT::tdual_ffloat_2d k_cutsq;
		typename AT::t_ffloat_2d d_cutsq;


		int neighflag;

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