fix misplaced fix_langevin_kokkos (c1eff7d5) · Commits · 郑智淋 / lammps

fix_langevin_kokkos.cpp

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fix_langevin_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(langevin/kk,FixLangevinKokkos<LMPDeviceType>)
		FixStyle(langevin/kk/device,FixLangevinKokkos<LMPDeviceType>)
		FixStyle(langevin/kk/host,FixLangevinKokkos<LMPHostType>)

		#else

		#ifndef LMP_FIX_LANGEVIN_KOKKOS_H
		#define LMP_FIX_LANGEVIN_KOKKOS_H

		#include "fix_langevin.h"
		#include "kokkos_type.h"
		#include "Kokkos_Random.hpp"
		#include "comm_kokkos.h"

		namespace LAMMPS_NS {

		struct s_FSUM {
		double fx, fy, fz;
		KOKKOS_INLINE_FUNCTION
		s_FSUM() {
		fx = fy = fz = 0.0;
		}
		KOKKOS_INLINE_FUNCTION
		s_FSUM& operator+=(const s_FSUM &rhs){
		fx += rhs.fx;
		fy += rhs.fy;
		fz += rhs.fz;
		return *this;
		}

		KOKKOS_INLINE_FUNCTION
		volatile s_FSUM& operator+=(const volatile s_FSUM &rhs) volatile {
		fx += rhs.fx;
		fy += rhs.fy;
		fz += rhs.fz;
		return *this;
		}
		};
		typedef s_FSUM FSUM;

		template<class DeviceType>
		class FixLangevinKokkos;

		template <class DeviceType>
		class FixLangevinKokkosInitialIntegrateFunctor;

		template<class DeviceType,int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
		int Tp_BIAS, int Tp_RMASS, int Tp_ZERO>
		class FixLangevinKokkosPostForceFunctor;

		template<class DeviceType> class FixLangevinKokkosZeroForceFunctor;

		template<class DeviceType> class FixLangevinKokkosTallyEnergyFunctor;

		template<class DeviceType>
		class FixLangevinKokkos : public FixLangevin {
		public:
		FixLangevinKokkos(class LAMMPS , int, char *);
		~FixLangevinKokkos();

		void cleanup_copy();
		void init();
		void initial_integrate(int);
		void post_force(int);
		void reset_dt();
		void grow_arrays(int);
		void copy_arrays(int i, int j, int delflag);
		double compute_scalar();
		void end_of_step();

		KOKKOS_INLINE_FUNCTION
		void initial_integrate_item(int) const;

		KOKKOS_INLINE_FUNCTION
		void initial_integrate_rmass_item(int) const;

		template<int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
		int Tp_BIAS, int Tp_RMASS, int Tp_ZERO>
		KOKKOS_INLINE_FUNCTION
		FSUM post_force_item(int) const;

		KOKKOS_INLINE_FUNCTION
		void zero_force_item(int) const;

		KOKKOS_INLINE_FUNCTION
		double compute_energy_item(int) const;

		KOKKOS_INLINE_FUNCTION
		void end_of_step_item(int) const;

		KOKKOS_INLINE_FUNCTION
		void end_of_step_rmass_item(int) const;

		private:
		class CommKokkos *commKK;

		typename ArrayTypes<DeviceType>::t_float_1d rmass;
		typename ArrayTypes<DeviceType>::t_float_1d mass;
		typename ArrayTypes<DeviceType>::tdual_double_2d k_franprev;
		typename ArrayTypes<DeviceType>::t_double_2d d_franprev;
		HAT::t_double_2d h_franprev;

		typename ArrayTypes<DeviceType>::tdual_double_2d k_lv;
		typename ArrayTypes<DeviceType>::t_double_2d d_lv;
		HAT::t_double_2d h_lv;

		typename ArrayTypes<DeviceType>::tdual_double_2d k_flangevin;
		typename ArrayTypes<DeviceType>::t_double_2d d_flangevin;
		HAT::t_double_2d h_flangevin;

		typename ArrayTypes<DeviceType>::tdual_double_1d k_tforce;
		typename ArrayTypes<DeviceType>::t_double_1d d_tforce;
		HAT::t_double_1d h_tforce;

		typename ArrayTypes<DeviceType>::t_v_array v;
		typename ArrayTypes<DeviceType>::t_f_array f;
		typename ArrayTypes<DeviceType>::t_int_1d type;
		typename ArrayTypes<DeviceType>::t_int_1d mask;

		typename ArrayTypes<DeviceType>::tdual_double_1d k_gfactor1, k_gfactor2, k_ratio;
		typename ArrayTypes<DeviceType>::t_double_1d d_gfactor1, d_gfactor2, d_ratio;
		HAT::t_double_1d h_gfactor1, h_gfactor2, h_ratio;

		typedef Kokkos::DualView<double[3], DeviceType>
		tdual_double_1d_3n;
		tdual_double_1d_3n k_fsumall;
		typename tdual_double_1d_3n::t_dev d_fsumall;
		typename tdual_double_1d_3n::t_host h_fsumall;

		double boltz,dt,mvv2e,ftm2v,fran_prop_const;

		void compute_target();

		Kokkos::Random_XorShift64_Pool<DeviceType> rand_pool;
		typedef typename Kokkos::Random_XorShift64_Pool<DeviceType>::generator_type rand_type;

		};

		template <class DeviceType>
		struct FixLangevinKokkosInitialIntegrateFunctor {
		typedef DeviceType device_type ;
		FixLangevinKokkos<DeviceType> c;

		FixLangevinKokkosInitialIntegrateFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
		c(*c_ptr) {c.cleanup_copy();};

		KOKKOS_INLINE_FUNCTION
		void operator()(const int i) const {
		c.initial_integrate_item(i);
		}
		};


		template <class DeviceType,int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
		int Tp_BIAS, int Tp_RMASS, int Tp_ZERO>
		struct FixLangevinKokkosPostForceFunctor {

		typedef DeviceType device_type;
		typedef FSUM value_type;
		FixLangevinKokkos<DeviceType> c;

		FixLangevinKokkosPostForceFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
		c(*c_ptr) {}
		~FixLangevinKokkosPostForceFunctor(){c.cleanup_copy();}

		KOKKOS_INLINE_FUNCTION
		void operator()(const int i) const {
		c.template post_force_item<Tp_TSTYLEATOM,Tp_GJF, Tp_TALLY,
		Tp_BIAS,Tp_RMASS,Tp_ZERO>(i);
		}

		KOKKOS_INLINE_FUNCTION
		void operator()(const int i, value_type &fsum) const {

		fsum += c.template post_force_item<Tp_TSTYLEATOM,Tp_GJF, Tp_TALLY,
		Tp_BIAS,Tp_RMASS,Tp_ZERO>(i);
		}

		KOKKOS_INLINE_FUNCTION
		static void init(volatile value_type &update) {
		update.fx = 0.0;
		update.fy = 0.0;
		update.fz = 0.0;
		}
		KOKKOS_INLINE_FUNCTION
		static void join(volatile value_type &update,
		const volatile value_type &source) {
		update.fx += source.fx;
		update.fy += source.fy;
		update.fz += source.fz;
		}

		};

		template <class DeviceType>
		struct FixLangevinKokkosZeroForceFunctor {
		typedef DeviceType device_type ;
		FixLangevinKokkos<DeviceType> c;

		FixLangevinKokkosZeroForceFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
		c(*c_ptr) {c.cleanup_copy();}

		KOKKOS_INLINE_FUNCTION
		void operator()(const int i) const {
		c.zero_force_item(i);
		}
		};

		template<class DeviceType>
		struct FixLangevinKokkosTallyEnergyFunctor {
		typedef DeviceType device_type ;
		FixLangevinKokkos<DeviceType> c;
		typedef double value_type;
		FixLangevinKokkosTallyEnergyFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
		c(*c_ptr) {c.cleanup_copy();}

		KOKKOS_INLINE_FUNCTION
		void operator()(const int i, value_type &energy) const {
		energy += c.compute_energy_item(i);
		}
		KOKKOS_INLINE_FUNCTION
		static void init(volatile value_type &update) {
		update = 0.0;
		}
		KOKKOS_INLINE_FUNCTION
		static void join(volatile value_type &update,
		const volatile value_type &source) {
		update += source;
		}
		};

		template <class DeviceType, int RMass>
		struct FixLangevinKokkosEndOfStepFunctor {
		typedef DeviceType device_type ;
		FixLangevinKokkos<DeviceType> c;

		FixLangevinKokkosEndOfStepFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
		c(*c_ptr) {c.cleanup_copy();}

		KOKKOS_INLINE_FUNCTION
		void operator()(const int i) const {
		if (RMass) c.end_of_step_rmass_item(i);
		else c.end_of_step_item(i);
		}
		};
		}

		#endif
		#endif

		/* ERROR/WARNING messages:

		E: Fix langevin omega is not yet implemented with kokkos

		This option is not yet available.

		E: Fix langevin angmom is not yet implemented with kokkos

		This option is not yet available.

		E: Cannot zero Langevin force of 0 atoms

		The group has zero atoms, so you cannot request its force
		be zeroed.

		E: Fix langevin variable returned negative temperature

		Self-explanatory.

		E: Fix langevin gjf with tbias is not yet implemented with kokkos

		This option is not yet available.

		W: Fix langevin gjf using random gaussians is not implemented with kokkos

		This will most likely cause errors in kinetic fluctuations.

		*/

src/KOKKOS/fix_langevin_kokkos.cpp

+5 −11

Original line number	Diff line number	Diff line
		@@ -11,23 +11,20 @@
		See the README file in the top-level LAMMPS directory.
		------------------------------------------------------------------------- */

		#include <cmath>
		#include <cstdio>
		#include <cstring>
		#include "fix_langevin_kokkos.h"
		#include <cmath>
		#include "atom_masks.h"
		#include "atom_kokkos.h"
		#include "force.h"
		#include "group.h"
		#include "update.h"
		#include "respa.h"
		#include "error.h"
		#include "memory_kokkos.h"
		#include "group.h"
		#include "random_mars.h"
		#include "compute.h"
		#include "comm.h"
		#include "modify.h"
		#include "input.h"
		#include "region.h"
		#include "variable.h"

		using namespace LAMMPS_NS;
		@@ -117,8 +114,7 @@ void FixLangevinKokkos<DeviceType>::init()
		if(gjfflag && tbiasflag)
		error->all(FLERR,"Fix langevin gjf + tbias is not yet implemented with kokkos");
		if(gjfflag && tbiasflag)
		error->warning(FLERR,"Fix langevin gjf + kokkos is not implemented with random gaussians,"
		" this may cause errors in kinetic fluctuations");
		error->warning(FLERR,"Fix langevin gjf + kokkos is not implemented with random gaussians");

		// prefactors are modified in the init
		k_gfactor1.template modify<LMPHostType>();
		@@ -138,9 +134,7 @@ void FixLangevinKokkos<DeviceType>::grow_arrays(int nmax)
		h_lv = k_lv.template view<LMPHostType>();
		}

		/* ----------------------------------------------------------------------
		allow for both per-type and per-atom mass
		------------------------------------------------------------------------- */
		/* ---------------------------------------------------------------------- */

		template<class DeviceType>
		void FixLangevinKokkos<DeviceType>::initial_integrate(int vflag)

src/KOKKOS/fix_langevin_kokkos.h

+8 −0

Original line number	Diff line number	Diff line
		@@ -282,4 +282,12 @@ E: Fix langevin variable returned negative temperature

		Self-explanatory.

		E: Fix langevin gjf with tbias is not yet implemented with kokkos

		This option is not yet available.

		W: Fix langevin gjf using random gaussians is not implemented with kokkos

		This will most likely cause errors in kinetic fluctuations.

		*/

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