Merge pull request #1165 from akohlmey/refactor-kspace-base-class (1d38f2d7) · Commits · 郑智淋 / lammps

examples/USER/scafacos/in.scafacos

+2 −2

Original line number	Diff line number	Diff line
		# Point dipoles in a 2d box

		units lj
		atom_style full
		atom_style charge

		read_data data.NaCl

		@@ -29,7 +29,7 @@ pair_coeff * *
		#fix 2 all scafacos p3m tolerance field 0.001

		kspace_style scafacos p3m 0.001
		kspace_style scafacos tolerance field
		#kspace_style scafacos tolerance field

		timestep 0.005
		thermo 10

+1 −3

Original line number	Diff line number	Diff line
		@@ -89,10 +89,8 @@ void PPPM_GPU_API(forces)(double **f);

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

		PPPMGPU::PPPMGPU(LAMMPS lmp, int narg, char *arg) : PPPM(lmp, narg, arg)
		PPPMGPU::PPPMGPU(LAMMPS *lmp) : PPPM(lmp)
		{
		if (narg != 1) error->all(FLERR,"Illegal kspace_style pppm/gpu command");

		triclinic_support = 0;
		density_brick_gpu = vd_brick = NULL;
		kspace_split = false;

+1 −1

Original line number	Diff line number	Diff line
		@@ -26,7 +26,7 @@ namespace LAMMPS_NS {

		class PPPMGPU : public PPPM {
		public:
		PPPMGPU(class LAMMPS , int, char *);
		PPPMGPU(class LAMMPS *);
		virtual ~PPPMGPU();
		void init();
		void setup();

+8 −5

Original line number	Diff line number	Diff line
		@@ -64,10 +64,8 @@ enum{FORWARD_IK,FORWARD_IK_PERATOM};
		/* ---------------------------------------------------------------------- */

		template<class DeviceType>
		PPPMKokkos<DeviceType>::PPPMKokkos(LAMMPS lmp, int narg, char *arg) : PPPM(lmp, narg, arg)
		PPPMKokkos<DeviceType>::PPPMKokkos(LAMMPS *lmp) : PPPM(lmp)
		{
		if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm command");

		atomKK = (AtomKokkos *) atom;
		execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
		datamask_read = X_MASK \| F_MASK \| TYPE_MASK \| Q_MASK;
		@@ -77,8 +75,6 @@ PPPMKokkos<DeviceType>::PPPMKokkos(LAMMPS lmp, int narg, char *arg) : PPPM(lmp
		group_group_enable = 0;
		triclinic_support = 0;

		accuracy_relative = fabs(force->numeric(FLERR,arg[0]));

		nfactors = 3;
		//factors = new int[nfactors];
		factors[0] = 2;
		@@ -148,6 +144,13 @@ PPPMKokkos<DeviceType>::PPPMKokkos(LAMMPS lmp, int narg, char *arg) : PPPM(lmp
		k_flag = DAT::tdual_int_scalar("PPPM:flag");
		}

		template<class DeviceType>
		void PPPMKokkos<DeviceType>::settings(int narg, char **arg)
		{
		if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm/kk command");
		accuracy_relative = fabs(force->numeric(FLERR,arg[0]));
		}

		/* ----------------------------------------------------------------------
		free all memory
		------------------------------------------------------------------------- */

+2 −1

Original line number	Diff line number	Diff line
		@@ -92,11 +92,12 @@ class PPPMKokkos : public PPPM, public KokkosBase {
		typedef DeviceType device_type;
		typedef ArrayTypes<DeviceType> AT;

		PPPMKokkos(class LAMMPS , int, char *);
		PPPMKokkos(class LAMMPS *);
		virtual ~PPPMKokkos();
		virtual void init();
		virtual void setup();
		void setup_grid();
		virtual void settings(int, char **);
		virtual void compute(int, int);
		virtual int timing_1d(int, double &);
		virtual int timing_3d(int, double &);