Commit 71e06460 authored by Steve Plimpton's avatar Steve Plimpton
Browse files

Merge branch 'gridcomm-tiled' of github.com:lammps/lammps into gridcomm-tiled

parents eb78f884 f1afa45b

src/KOKKOS/gridcomm_kokkos.cpp

+581 −266

File changed.

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src/KOKKOS/gridcomm_kokkos.h

+44 −64
Original line number Diff line number Diff line
@@ -14,83 +14,63 @@ 
#ifndef LMP_GRIDCOMM_KOKKOS_H

#define LMP_GRIDCOMM_KOKKOS_H



#include "pointers.h"

#include "gridcomm.h"

#include "kokkos_type.h"

#include "fftdata_kokkos.h"



#ifdef FFT_SINGLE

typedef float FFT_SCALAR;

#define MPI_FFT_SCALAR MPI_FLOAT

#else

typedef double FFT_SCALAR;

#define MPI_FFT_SCALAR MPI_DOUBLE

#endif



namespace LAMMPS_NS {



template<class DeviceType>

class GridCommKokkos : protected Pointers {

class GridCommKokkos : public GridComm {

 public:

  typedef DeviceType device_type;

  typedef ArrayTypes<DeviceType> AT;

  typedef FFTArrayTypes<DeviceType> FFT_AT;



  GridCommKokkos(class LAMMPS *, MPI_Comm, int, int,

           int, int, int, int, int, int,

  GridCommKokkos(class LAMMPS *, MPI_Comm, int, int, int,

	   int, int, int, int, int, int,

	   int, int, int, int, int, int);

  GridCommKokkos(class LAMMPS *, MPI_Comm, int, int,

           int, int, int, int, int, int,

  GridCommKokkos(class LAMMPS *, MPI_Comm, int, int, int, int,

	   int, int, int, int, int, int,

	   int, int, int, int, int, int,

	   int, int, int, int, int, int);

  ~GridCommKokkos();

  void ghost_notify();

  int ghost_overlap();

  void setup();

  void forward_comm(class KSpace *, int);

  void reverse_comm(class KSpace *, int);

  double memory_usage();

  void setup(int &, int &);

  int ghost_adjacent();

  void forward_comm_kspace(class KSpace *, int, int, int,

			   void *, void *, MPI_Datatype);

  void reverse_comm_kspace(class KSpace *, int, int, int,

			   void *, void *, MPI_Datatype);



 private:

  int me;

  int nforward,nreverse;

  MPI_Comm gridcomm;

  MPI_Request request;



  // in = inclusive indices of 3d grid chunk that I own

  // out = inclusive indices of 3d grid chunk I own plus ghosts I use

  // proc = 6 neighbor procs that surround me

  // ghost = # of my owned grid planes needed from me

  //         by each of 6 neighbor procs to become their ghost planes



  int inxlo,inxhi,inylo,inyhi,inzlo,inzhi;

  int outxlo,outxhi,outylo,outyhi,outzlo,outzhi;

  int outxlo_max,outxhi_max,outylo_max,outyhi_max,outzlo_max,outzhi_max;

  int procxlo,procxhi,procylo,procyhi,proczlo,proczhi;

  int ghostxlo,ghostxhi,ghostylo,ghostyhi,ghostzlo,ghostzhi;



  int nbuf;

  //FFT_SCALAR *buf1,*buf2;

  FFT_DAT::tdual_FFT_SCALAR_1d k_buf1;

  FFT_DAT::tdual_FFT_SCALAR_1d k_buf2;



  struct Swap {

    int sendproc;       // proc to send to for forward comm

    int recvproc;       // proc to recv from for forward comm

    int npack;          // # of datums to pack

    int nunpack;        // # of datums to unpack

    //int *packlist;      // 3d array offsets to pack

    //int *unpacklist;    // 3d array offsets to unpack

  };

  DAT::tdual_int_2d k_swap_packlist;

  DAT::tdual_int_2d k_swap_unpacklist;



  DAT::tdual_int_2d k_send_packlist;



  DAT::tdual_int_2d k_recv_unpacklist;



  DAT::tdual_int_2d k_copy_packlist;

  DAT::tdual_int_2d k_copy_unpacklist;



  // -------------------------------------------

  // internal methods

  // -------------------------------------------



  void setup_regular(int &, int &);

  void setup_tiled(int &, int &);



  DAT::tdual_int_2d k_packlist;

  DAT::tdual_int_2d k_unpacklist;

  void forward_comm_kspace_regular(class KSpace *, int, int, int,

                                   void *, void *, MPI_Datatype);

  void forward_comm_kspace_tiled(class KSpace *, int, int, int,

                                 void *, void *, MPI_Datatype);

  void reverse_comm_kspace_regular(class KSpace *, int, int, int,

                                   void *, void *, MPI_Datatype);

  void reverse_comm_kspace_tiled(class KSpace *, int, int, int,

                                 void *, void *, MPI_Datatype);



  int nswap;

  Swap *swap;

  void grow_swap();

  

  int indices(DAT::tdual_int_2d &, int, int, int, int, int, int, int);

  int indices_kokkos(DAT::tdual_int_2d &, int, int, int, int, int, int, int);

};



}

src/KOKKOS/kokkos_base_fft.h

+2 −2
Original line number Diff line number Diff line
@@ -24,9 +24,9 @@ class KokkosBaseFFT { 


  //Kspace

  virtual void pack_forward_kspace_kokkos(int, FFT_DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};

  virtual void unpack_forward_kspace_kokkos(int, FFT_DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};

  virtual void unpack_forward_kspace_kokkos(int, FFT_DAT::tdual_FFT_SCALAR_1d &, int, int, DAT::tdual_int_2d &, int) {};

  virtual void pack_reverse_kspace_kokkos(int, FFT_DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};

  virtual void unpack_reverse_kspace_kokkos(int, FFT_DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};

  virtual void unpack_reverse_kspace_kokkos(int, FFT_DAT::tdual_FFT_SCALAR_1d &, int, int, DAT::tdual_int_2d &, int) {};

};



}

src/KOKKOS/pppm_kokkos.cpp

+10 −8
Original line number Diff line number Diff line
@@ -2568,7 +2568,7 @@ void PPPMKokkos<DeviceType>::operator()(TagPPPM_fieldforce_peratom, const int &i 
------------------------------------------------------------------------- */



template<class DeviceType>

void PPPMKokkos<DeviceType>::pack_forward_kspace_kokkos(int flag, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)

void PPPMKokkos<DeviceType>::pack_forward_grid_kokkos(int flag, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)

{

  typename AT::t_int_2d_um d_list = k_list.view<DeviceType>();

  d_list_index = Kokkos::subview(d_list,index,Kokkos::ALL());
@@ -2624,11 +2624,12 @@ void PPPMKokkos<DeviceType>::operator()(TagPPPM_pack_forward2, const int &i) con 
------------------------------------------------------------------------- */



template<class DeviceType>

void PPPMKokkos<DeviceType>::unpack_forward_kspace_kokkos(int flag, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)

void PPPMKokkos<DeviceType>::unpack_forward_grid_kokkos(int flag, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf, int offset, int nlist, DAT::tdual_int_2d &k_list, int index)

{

  typename AT::t_int_2d_um d_list = k_list.view<DeviceType>();

  d_list_index = Kokkos::subview(d_list,index,Kokkos::ALL());

  d_buf = k_buf.view<DeviceType>();

  unpack_offset = offset;



  nx = (nxhi_out-nxlo_out+1);

  ny = (nyhi_out-nylo_out+1);
@@ -2652,9 +2653,9 @@ void PPPMKokkos<DeviceType>::operator()(TagPPPM_unpack_forward1, const int &i) c 
  const int iz = (int) (dlist/(nx*ny));

  const int iy = (int) ((dlist - iz*nx*ny)/nx);

  const int ix = d_list_index[i] - iz*nx*ny - iy*nx;

  d_vdx_brick(iz,iy,ix) = d_buf[3*i];

  d_vdy_brick(iz,iy,ix) = d_buf[3*i+1];

  d_vdz_brick(iz,iy,ix) = d_buf[3*i+2];

  d_vdx_brick(iz,iy,ix) = d_buf[3*i + unpack_offset];

  d_vdy_brick(iz,iy,ix) = d_buf[3*i+1 + unpack_offset];

  d_vdz_brick(iz,iy,ix) = d_buf[3*i+2 + unpack_offset];

}



template<class DeviceType>
@@ -2681,7 +2682,7 @@ void PPPMKokkos<DeviceType>::operator()(TagPPPM_unpack_forward2, const int &i) c 
------------------------------------------------------------------------- */



template<class DeviceType>

void PPPMKokkos<DeviceType>::pack_reverse_kspace_kokkos(int flag, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)

void PPPMKokkos<DeviceType>::pack_reverse_grid_kokkos(int flag, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)

{

  typename AT::t_int_2d_um d_list = k_list.view<DeviceType>();

  d_list_index = Kokkos::subview(d_list,index,Kokkos::ALL());
@@ -2711,11 +2712,12 @@ void PPPMKokkos<DeviceType>::operator()(TagPPPM_pack_reverse, const int &i) cons 
------------------------------------------------------------------------- */



template<class DeviceType>

void PPPMKokkos<DeviceType>::unpack_reverse_kspace_kokkos(int flag, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)

void PPPMKokkos<DeviceType>::unpack_reverse_grid_kokkos(int flag, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf, int offset, int nlist, DAT::tdual_int_2d &k_list, int index)

{

  typename AT::t_int_2d_um d_list = k_list.view<DeviceType>();

  d_list_index = Kokkos::subview(d_list,index,Kokkos::ALL());

  d_buf = k_buf.view<DeviceType>();

  unpack_offset = offset;



  nx = (nxhi_out-nxlo_out+1);

  ny = (nyhi_out-nylo_out+1);
@@ -2733,7 +2735,7 @@ void PPPMKokkos<DeviceType>::operator()(TagPPPM_unpack_reverse, const int &i) co 
  const int iz = (int) (dlist/(nx*ny));

  const int iy = (int) ((dlist - iz*nx*ny)/nx);

  const int ix = d_list_index[i] - iz*nx*ny - iy*nx;

  d_density_brick(iz,iy,ix) += d_buf[i];

  d_density_brick(iz,iy,ix) += d_buf[i + unpack_offset];

}



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

src/KOKKOS/pppm_kokkos.h

+3 −2
Original line number Diff line number Diff line
@@ -311,6 +311,7 @@ class PPPMKokkos : public PPPM, public KokkosBaseFFT { 
  int nx,ny,nz;

  typename AT::t_int_1d_um d_list_index;

  typename FFT_AT::t_FFT_SCALAR_1d_um d_buf;

  int unpack_offset;



  DAT::tdual_int_scalar k_flag;
@@ -404,9 +405,9 @@ class PPPMKokkos : public PPPM, public KokkosBaseFFT { 
  // grid communication



  void pack_forward_kspace_kokkos(int, FFT_DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int);

  void unpack_forward_kspace_kokkos(int, FFT_DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int);

  void unpack_forward_kspace_kokkos(int, FFT_DAT::tdual_FFT_SCALAR_1d &, int, int, DAT::tdual_int_2d &, int);

  void pack_reverse_kspace_kokkos(int, FFT_DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int);

  void unpack_reverse_kspace_kokkos(int, FFT_DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int);

  void unpack_reverse_kspace_kokkos(int, FFT_DAT::tdual_FFT_SCALAR_1d &, int, int, DAT::tdual_int_2d &, int);



  // triclinic

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