Commit 5caeb2c2 authored by Steve Plimpton's avatar Steve Plimpton
Browse files

generalize to allow GridComm to be called from Fixes or Computes

parent 8b76e47d

src/KSPACE/gridcomm2.cpp

+36 −32
Original line number Diff line number Diff line
@@ -879,18 +879,19 @@ int GridComm2::ghost_adjacent_tiled() 
   use swap list in forward order to acquire copy of all needed ghost grid pts

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



void GridComm2::forward_comm(KSpace *kspace, int nper, int nbyte, int which,

void GridComm2::forward_comm_kspace(KSpace *kspace, int nper, int nbyte, int which,

				    void *buf1, void *buf2, MPI_Datatype datatype)

{

  if (layout == REGULAR)

    forward_comm_regular(kspace,nper,nbyte,which,buf1,buf2,datatype);

    forward_comm_kspace_regular(kspace,nper,nbyte,which,buf1,buf2,datatype);

  else

    forward_comm_tiled(kspace,nper,nbyte,which,buf1,buf2,datatype);

    forward_comm_kspace_tiled(kspace,nper,nbyte,which,buf1,buf2,datatype);

}



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



void GridComm2::forward_comm_regular(KSpace *kspace, int nper, int nbyte, int which,

void GridComm2::

forward_comm_kspace_regular(KSpace *kspace, int nper, int nbyte, int which,

			    void *buf1, void *buf2, MPI_Datatype datatype)

{

  int m;
@@ -898,9 +899,9 @@ void GridComm2::forward_comm_regular(KSpace *kspace, int nper, int nbyte, int wh 


  for (m = 0; m < nswap; m++) {

    if (swap[m].sendproc == me)

      kspace->pack_forward2(which,buf2,swap[m].npack,swap[m].packlist);

      kspace->pack_forward_grid(which,buf2,swap[m].npack,swap[m].packlist);

    else

      kspace->pack_forward2(which,buf1,swap[m].npack,swap[m].packlist);

      kspace->pack_forward_grid(which,buf1,swap[m].npack,swap[m].packlist);



    if (swap[m].sendproc != me) {

      if (swap[m].nunpack) MPI_Irecv(buf2,nper*swap[m].nunpack,datatype,
@@ -910,13 +911,14 @@ void GridComm2::forward_comm_regular(KSpace *kspace, int nper, int nbyte, int wh 
      if (swap[m].nunpack) MPI_Wait(&request,MPI_STATUS_IGNORE);

    }



    kspace->unpack_forward2(which,buf2,swap[m].nunpack,swap[m].unpacklist);

    kspace->unpack_forward_grid(which,buf2,swap[m].nunpack,swap[m].unpacklist);

  }

}



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



void GridComm2::forward_comm_tiled(KSpace *kspace, int nper, int nbyte, int which,

void GridComm2::

forward_comm_kspace_tiled(KSpace *kspace, int nper, int nbyte, int which,

			  void *buf1, void *vbuf2, MPI_Datatype datatype)

{

  int i,m,offset;
@@ -934,15 +936,15 @@ void GridComm2::forward_comm_tiled(KSpace *kspace, int nper, int nbyte, int whic 
  // perform all sends to other procs



  for (m = 0; m < nsend; m++) {

    kspace->pack_forward2(which,buf1,send[m].npack,send[m].packlist);

    kspace->pack_forward_grid(which,buf1,send[m].npack,send[m].packlist);

    MPI_Send(buf1,nper*send[m].npack,datatype,send[m].proc,0,gridcomm);

  }



  // perform all copies to self



  for (m = 0; m < ncopy; m++) {

    kspace->pack_forward2(which,buf1,copy[m].npack,copy[m].packlist);

    kspace->unpack_forward2(which,buf1,copy[m].nunpack,copy[m].unpacklist);

    kspace->pack_forward_grid(which,buf1,copy[m].npack,copy[m].packlist);

    kspace->unpack_forward_grid(which,buf1,copy[m].nunpack,copy[m].unpacklist);

  }



  // unpack all received data
@@ -950,7 +952,7 @@ void GridComm2::forward_comm_tiled(KSpace *kspace, int nper, int nbyte, int whic 
  for (i = 0; i < nrecv; i++) {

    MPI_Waitany(nrecv,requests,&m,MPI_STATUS_IGNORE);

    offset = nper * recv[m].offset * nbyte;

    kspace->unpack_forward2(which,(void *) &buf2[offset],

    kspace->unpack_forward_grid(which,(void *) &buf2[offset],

				recv[m].nunpack,recv[m].unpacklist);

  }

}
@@ -960,18 +962,19 @@ void GridComm2::forward_comm_tiled(KSpace *kspace, int nper, int nbyte, int whic 
   for each owned grid pt that some other proc has copy of as a ghost grid pt

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



void GridComm2::reverse_comm(KSpace *kspace, int nper, int nbyte, int which,

void GridComm2::reverse_comm_kspace(KSpace *kspace, int nper, int nbyte, int which,

				    void *buf1, void *buf2, MPI_Datatype datatype)

{

  if (layout == REGULAR)

    reverse_comm_regular(kspace,nper,nbyte,which,buf1,buf2,datatype);

    reverse_comm_kspace_regular(kspace,nper,nbyte,which,buf1,buf2,datatype);

  else

    reverse_comm_tiled(kspace,nper,nbyte,which,buf1,buf2,datatype);

    reverse_comm_kspace_tiled(kspace,nper,nbyte,which,buf1,buf2,datatype);

}



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



void GridComm2::reverse_comm_regular(KSpace *kspace, int nper, int nbyte, int which,

void GridComm2::

reverse_comm_kspace_regular(KSpace *kspace, int nper, int nbyte, int which,

			    void *buf1, void *buf2, MPI_Datatype datatype)

{

  int m;
@@ -979,9 +982,9 @@ void GridComm2::reverse_comm_regular(KSpace *kspace, int nper, int nbyte, int wh 


  for (m = nswap-1; m >= 0; m--) {

    if (swap[m].recvproc == me)

      kspace->pack_reverse2(which,buf2,swap[m].nunpack,swap[m].unpacklist);

      kspace->pack_reverse_grid(which,buf2,swap[m].nunpack,swap[m].unpacklist);

    else

      kspace->pack_reverse2(which,buf1,swap[m].nunpack,swap[m].unpacklist);

      kspace->pack_reverse_grid(which,buf1,swap[m].nunpack,swap[m].unpacklist);



    if (swap[m].recvproc != me) {

      if (swap[m].npack) MPI_Irecv(buf2,nper*swap[m].npack,datatype,
@@ -991,13 +994,14 @@ void GridComm2::reverse_comm_regular(KSpace *kspace, int nper, int nbyte, int wh 
      if (swap[m].npack) MPI_Wait(&request,MPI_STATUS_IGNORE);

    }



    kspace->unpack_reverse2(which,buf2,swap[m].npack,swap[m].packlist);

    kspace->unpack_reverse_grid(which,buf2,swap[m].npack,swap[m].packlist);

  }

}



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



void GridComm2::reverse_comm_tiled(KSpace *kspace, int nper, int nbyte, int which,

void GridComm2::

reverse_comm_kspace_tiled(KSpace *kspace, int nper, int nbyte, int which,

			  void *buf1, void *vbuf2, MPI_Datatype datatype)

{

  int i,m,offset;
@@ -1015,15 +1019,15 @@ void GridComm2::reverse_comm_tiled(KSpace *kspace, int nper, int nbyte, int whic 
  // perform all sends to other procs



  for (m = 0; m < nrecv; m++) {

    kspace->pack_reverse2(which,buf1,recv[m].nunpack,recv[m].unpacklist);

    kspace->pack_reverse_grid(which,buf1,recv[m].nunpack,recv[m].unpacklist);

    MPI_Send(buf1,nper*recv[m].nunpack,datatype,recv[m].proc,0,gridcomm);

  }



  // perform all copies to self



  for (m = 0; m < ncopy; m++) {

    kspace->pack_reverse2(which,buf1,copy[m].nunpack,copy[m].unpacklist);

    kspace->unpack_reverse2(which,buf1,copy[m].npack,copy[m].packlist);

    kspace->pack_reverse_grid(which,buf1,copy[m].nunpack,copy[m].unpacklist);

    kspace->unpack_reverse_grid(which,buf1,copy[m].npack,copy[m].packlist);

  }



  // unpack all received data
@@ -1031,7 +1035,7 @@ void GridComm2::reverse_comm_tiled(KSpace *kspace, int nper, int nbyte, int whic 
  for (i = 0; i < nsend; i++) {

    MPI_Waitany(nsend,requests,&m,MPI_STATUS_IGNORE);

    offset = nper * send[m].offset * nbyte;

    kspace->unpack_reverse2(which,(void *) &buf2[offset],

    kspace->unpack_reverse_grid(which,(void *) &buf2[offset],

				send[m].npack,send[m].packlist);

  }

}

src/KSPACE/gridcomm2.h

+12 −10
Original line number Diff line number Diff line
@@ -30,8 +30,10 @@ class GridComm2 : protected Pointers { 
  ~GridComm2();

  void setup(int &, int &);

  int ghost_adjacent();

  void forward_comm(class KSpace *, int, int, int, void *, void *, MPI_Datatype);

  void reverse_comm(class KSpace *, int, int, int, void *, void *, MPI_Datatype);

  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,nprocs;
@@ -181,13 +183,13 @@ class GridComm2 : protected Pointers { 
  int ghost_adjacent_regular();

  int ghost_adjacent_tiled();

  

  void forward_comm_regular(class KSpace *, int, int, int,

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

				   void *, void *, MPI_Datatype);

  void forward_comm_tiled(class KSpace *, int, int, int,

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

				 void *, void *, MPI_Datatype);

  void reverse_comm_regular(class KSpace *, int, int, int,

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

				   void *, void *, MPI_Datatype);

  void reverse_comm_tiled(class KSpace *, int, int, int,

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

				 void *, void *, MPI_Datatype);



  void grow_swap();

src/KSPACE/pppm2.cpp

+18 −18
Original line number Diff line number Diff line
@@ -642,7 +642,7 @@ void PPPM2::compute(int eflag, int vflag) 
  //   to fully sum contribution in their 3d bricks

  // remap from 3d decomposition to FFT decomposition



  gc->reverse_comm(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,

  gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,

			  gc_buf1,gc_buf2,MPI_FFT_SCALAR);

  brick2fft();
@@ -657,20 +657,20 @@ void PPPM2::compute(int eflag, int vflag) 
  // to fill ghost cells surrounding their 3d bricks



  if (differentiation_flag == 1)

    gc->forward_comm(this,1,sizeof(FFT_SCALAR),FORWARD_AD,

    gc->forward_comm_kspace(this,1,sizeof(FFT_SCALAR),FORWARD_AD,

			    gc_buf1,gc_buf2,MPI_FFT_SCALAR);

  else

    gc->forward_comm(this,3,sizeof(FFT_SCALAR),FORWARD_IK,

    gc->forward_comm_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK,

			    gc_buf1,gc_buf2,MPI_FFT_SCALAR);



  // extra per-atom energy/virial communication



  if (evflag_atom) {

    if (differentiation_flag == 1 && vflag_atom)

      gc->forward_comm(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM,

      gc->forward_comm_kspace(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM,

			      gc_buf1,gc_buf2,MPI_FFT_SCALAR);

    else if (differentiation_flag == 0)

      gc->forward_comm(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM,

      gc->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM,

			      gc_buf1,gc_buf2,MPI_FFT_SCALAR);

  }
@@ -2633,7 +2633,7 @@ void PPPM2::fieldforce_peratom() 
   pack own values to buf to send to another proc

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



void PPPM2::pack_forward2(int flag, void *pbuf, int nlist, int *list)

void PPPM2::pack_forward_grid(int flag, void *pbuf, int nlist, int *list)

{

  FFT_SCALAR *buf = (FFT_SCALAR *) pbuf;
@@ -2693,7 +2693,7 @@ void PPPM2::pack_forward2(int flag, void *pbuf, int nlist, int *list) 
   unpack another proc's own values from buf and set own ghost values

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



void PPPM2::unpack_forward2(int flag, void *pbuf, int nlist, int *list)

void PPPM2::unpack_forward_grid(int flag, void *pbuf, int nlist, int *list)

{

  FFT_SCALAR *buf = (FFT_SCALAR *) pbuf;
@@ -2753,7 +2753,7 @@ void PPPM2::unpack_forward2(int flag, void *pbuf, int nlist, int *list) 
   pack ghost values into buf to send to another proc

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



void PPPM2::pack_reverse2(int flag, void *pbuf, int nlist, int *list)

void PPPM2::pack_reverse_grid(int flag, void *pbuf, int nlist, int *list)

{

  FFT_SCALAR *buf = (FFT_SCALAR *) pbuf;
@@ -2768,7 +2768,7 @@ void PPPM2::pack_reverse2(int flag, void *pbuf, int nlist, int *list) 
   unpack another proc's ghost values from buf and add to own values

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



void PPPM2::unpack_reverse2(int flag, void *pbuf, int nlist, int *list)

void PPPM2::unpack_reverse_grid(int flag, void *pbuf, int nlist, int *list)

{

  FFT_SCALAR *buf = (FFT_SCALAR *) pbuf;
@@ -3142,7 +3142,7 @@ void PPPM2::compute_group_group(int groupbit_A, int groupbit_B, int AA_flag) 
  density_brick = density_A_brick;

  density_fft = density_A_fft;



  gc->reverse_comm(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,

  gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,

			  gc_buf1,gc_buf2,MPI_FFT_SCALAR);

  brick2fft();
@@ -3151,7 +3151,7 @@ void PPPM2::compute_group_group(int groupbit_A, int groupbit_B, int AA_flag) 
  density_brick = density_B_brick;

  density_fft = density_B_fft;



  gc->reverse_comm(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,

  gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,

			  gc_buf1,gc_buf2,MPI_FFT_SCALAR);

  brick2fft();

src/KSPACE/pppm2.h

+4 −4
Original line number Diff line number Diff line
@@ -163,10 +163,10 @@ class PPPM2 : public KSpace { 


  // grid communication



  virtual void pack_forward2(int, void *, int, int *);

  virtual void unpack_forward2(int, void *, int, int *);

  virtual void pack_reverse2(int, void *, int, int *);

  virtual void unpack_reverse2(int, void *, int, int *);

  virtual void pack_forward_grid(int, void *, int, int *);

  virtual void unpack_forward_grid(int, void *, int, int *);

  virtual void pack_reverse_grid(int, void *, int, int *);

  virtual void unpack_reverse_grid(int, void *, int, int *);



  // triclinic

src/kspace.h

+5 −4
Original line number Diff line number Diff line
@@ -121,15 +121,16 @@ class KSpace : protected Pointers { 
  virtual void compute(int, int) = 0;

  virtual void compute_group_group(int, int, int) {};



  // can remove these 4 when done with new GridComm

  virtual void pack_forward(int, FFT_SCALAR *, int, int *) {};

  virtual void unpack_forward(int, FFT_SCALAR *, int, int *) {};

  virtual void pack_reverse(int, FFT_SCALAR *, int, int *) {};

  virtual void unpack_reverse(int, FFT_SCALAR *, int, int *) {};



  virtual void pack_forward2(int, void *, int, int *) {};

  virtual void unpack_forward2(int, void *, int, int *) {};

  virtual void pack_reverse2(int, void *, int, int *) {};

  virtual void unpack_reverse2(int, void *, int, int *) {};

  virtual void pack_forward_grid(int, void *, int, int *) {};

  virtual void unpack_forward_grid(int, void *, int, int *) {};

  virtual void pack_reverse_grid(int, void *, int, int *) {};

  virtual void unpack_reverse_grid(int, void *, int, int *) {};



  virtual int timing(int, double &, double &) {return 0;}

  virtual int timing_1d(int, double &) {return 0;}

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