fix_shardlow_kokkos.h
611bb6f13035lammm-devel

fix_shardlow_kokkos.h
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			/* -- 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 FIX_CLASS

			FixStyle(shardlow/kk,FixShardlowKokkos<LMPDeviceType>)
			FixStyle(shardlow/kk/device,FixShardlowKokkos<LMPDeviceType>)
			FixStyle(shardlow/kk/host,FixShardlowKokkos<LMPHostType>)

			#else

			#ifndef LMP_FIX_SHARDLOW_KOKKOS_H
			#define LMP_FIX_SHARDLOW_KOKKOS_H

			#include "float.h"
			#include "fix_shardlow.h"
			#include "kokkos_type.h"
			#include "neigh_list_kokkos.h"
			#include "pair_dpd_fdt_energy_kokkos.h"

			namespace LAMMPS_NS {

			template<class DeviceType>
			class FixShardlowKokkos : public FixShardlow {
			public:
			typedef ArrayTypes<DeviceType> AT;
			NeighListKokkos<DeviceType> *k_list; // The SSA specific neighbor list

			FixShardlowKokkos(class LAMMPS , int, char *);
			~FixShardlowKokkos();
			int setmask();
			virtual void init();
			virtual void init_list(int, class NeighList *);
			virtual void initial_integrate(int);
			void setup_pre_neighbor();
			void pre_neighbor();

			double memory_usage();

			int pack_reverse_comm(int, int, double *);
			void unpack_reverse_comm(int, int , double );
			int pack_forward_comm(int , int , double , int, int *);
			void unpack_forward_comm(int , int , double *);

			struct params_ssa {
			KOKKOS_INLINE_FUNCTION
			params_ssa(){cutinv=FLT_MAX;halfsigma=0;kappa=0;alpha=0;};
			KOKKOS_INLINE_FUNCTION
			params_ssa(int i){cutinv=FLT_MAX;halfsigma=0;kappa=0;alpha=0;};
			F_FLOAT cutinv,halfsigma,kappa,alpha;
			};

			#ifdef DEBUG_PAIR_CT
			typename AT::t_int_2d d_counters;
			typename HAT::t_int_2d h_counters;
			typename AT::t_int_1d d_hist;
			typename HAT::t_int_1d h_hist;
			#endif

			protected:
			// class PairDPDfdt *pairDPD;
			PairDPDfdtEnergyKokkos<DeviceType> *k_pairDPDE;

			int maxRNG;
			#ifdef DPD_USE_RAN_MARS
			class RanMars **pp_random;
			#elif defined(DPD_USE_Random_XorShift1024)
			Kokkos::Random_XorShift1024_Pool<DeviceType> rand_pool;
			typedef typename Kokkos::Random_XorShift1024_Pool<DeviceType>::generator_type rand_type;
			#else
			Kokkos::Random_XorShift64_Pool<DeviceType> rand_pool;
			typedef typename Kokkos::Random_XorShift64_Pool<DeviceType>::generator_type rand_type;
			#endif

			Kokkos::DualView<params_ssa**,Kokkos::LayoutRight,DeviceType> k_params;
			typename Kokkos::DualView<params_ssa**,
			Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
			// hardwired to space for MAX_TYPES_STACKPARAMS (12) atom types
			params_ssa 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_ffloat_2d d_cutsq;

			typename DAT::tdual_v_array k_v_t0;
			// typename AT::t_v_array d_v_t0; v_t0 only used in comm routines (on host)
			typename HAT::t_v_array h_v_t0;

			typename AT::t_x_array x;
			typename AT::t_v_array v;
			typename HAT::t_v_array h_v;
			typename AT::t_efloat_1d uCond, uMech;
			typename HAT::t_efloat_1d h_uCond, h_uMech;
			typename AT::t_int_1d type;
			bool massPerI;
			typename AT::t_float_1d_randomread masses;
			typename AT::t_efloat_1d dpdTheta;

			double dtsqrt; // = sqrt(update->dt);
			int ghostmax;
			int nlocal, nghost;

			typename AT::t_neighbors_2d d_neighbors;
			typename AT::t_int_1d_randomread d_ilist, d_numneigh;

			int ssa_phaseCt;
			typename AT::t_int_1d ssa_phaseLen;
			typename AT::t_int_2d ssa_itemLoc, ssa_itemLen;

			int ssa_gphaseCt;
			typename AT::t_int_1d ssa_gphaseLen;
			typename AT::t_int_2d ssa_gitemLoc, ssa_gitemLen;


			// template<bool STACKPARAMS>
			// void ssa_update_dpd(int, int); // Constant Temperature
			template<bool STACKPARAMS>
			KOKKOS_INLINE_FUNCTION
			void ssa_update_dpde(int, int, int); // Constant Energy

			};

			}

			#endif
			#endif

			/* ERROR/WARNING messages:

			E: Illegal ... command

			Self-explanatory. Check the input script syntax and compare to the
			documentation for the command. You can use -echo screen as a
			command-line option when running LAMMPS to see the offending line.

			E: Must use dpd/fdt pair_style with fix shardlow

			Self-explanatory.

			E: Must use pair_style dpd/fdt or dpd/fdt/energy with fix shardlow

			E: A deterministic integrator must be specified after fix shardlow in input
			file (e.g. fix nve or fix nph).

			Self-explanatory.

			E: Cannot use constant temperature integration routines with DPD

			Self-explanatory. Must use deterministic integrators such as nve or nph

			E: Fix shardlow does not yet support triclinic geometries

			Self-explanatory.

			E: Shardlow algorithm requires sub-domain length > 2*(rcut+skin). Either
			reduce the number of processors requested, or change the cutoff/skin

			The Shardlow splitting algorithm requires the size of the sub-domain lengths
			to be are larger than twice the cutoff+skin. Generally, the domain decomposition
			is dependant on the number of processors requested.

			*/

lammps/src/KOKKOS/fix_shardlow_kokkos.h611bb6f13035lammm-devel

fix_shardlow_kokkos.hView Options

lammps/src/KOKKOS/fix_shardlow_kokkos.h
611bb6f13035lammm-devel

fix_shardlow_kokkos.h
View Options