lammps/src/KSPACE/remap.cpp

/* ----------------------------------------------------------------------
   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.
------------------------------------------------------------------------- */

#include "mpi.h"
#include "stdio.h"
#include "stdlib.h"
#include "remap.h"
#include "pack.h"

#define MIN(A,B) ((A) < (B)) ? (A) : (B)
#define MAX(A,B) ((A) > (B)) ? (A) : (B)

/* ----------------------------------------------------------------------
   Data layout for 3d remaps:

   data set of Nfast x Nmid x Nslow elements is owned by P procs
   each element = nqty contiguous datums
   on input, each proc owns a subsection of the elements
   on output, each proc will own a (presumably different) subsection
   my subsection must not overlap with any other proc's subsection,
     i.e. the union of all proc's input (or output) subsections must
     exactly tile the global Nfast x Nmid x Nslow data set
   when called from C, all subsection indices are 
     C-style from 0 to N-1 where N = Nfast or Nmid or Nslow
   when called from F77, all subsection indices are 
     F77-style from 1 to N where N = Nfast or Nmid or Nslow
   a proc can own 0 elements on input or output
     by specifying hi index < lo index
   on both input and output, data is stored contiguously on a processor
     with a fast-varying, mid-varying, and slow-varying index
------------------------------------------------------------------------- */

/* ----------------------------------------------------------------------
   Perform 3d remap 

   Arguments:
   in           starting address of input data on this proc
   out          starting address of where output data for this proc
                  will be placed (can be same as in)
   buf          extra memory required for remap
                if memory=0 was used in call to remap_3d_create_plan
		  then buf must be big enough to hold output result
		  i.e. nqty * (out_ihi-out_ilo+1) * (out_jhi-out_jlo+1) * 
		              (out_khi-out_klo+1)
		if memory=1 was used in call to remap_3d_create_plan
		  then buf is not used, can just be a dummy pointer
   plan         plan returned by previous call to remap_3d_create_plan
------------------------------------------------------------------------- */

void remap_3d(double *in, double *out, double *buf,
	      struct remap_plan_3d *plan)

{
  MPI_Status status;
  int i,isend,irecv;
  double *scratch;

  if (plan->memory == 0)
    scratch = buf;
  else
    scratch = plan->scratch;

  // post all recvs into scratch space 

  for (irecv = 0; irecv < plan->nrecv; irecv++)
    MPI_Irecv(&scratch[plan->recv_bufloc[irecv]],plan->recv_size[irecv],
	      MPI_DOUBLE,plan->recv_proc[irecv],0,
	      plan->comm,&plan->request[irecv]);

  // send all messages to other procs 

  for (isend = 0; isend < plan->nsend; isend++) {
    plan->pack(&in[plan->send_offset[isend]],
	       plan->sendbuf,&plan->packplan[isend]);
    MPI_Send(plan->sendbuf,plan->send_size[isend],MPI_DOUBLE,
	     plan->send_proc[isend],0,plan->comm);
  }       

  // copy in -> scratch -> out for self data 

  if (plan->self) {
    isend = plan->nsend;
    irecv = plan->nrecv;
    plan->pack(&in[plan->send_offset[isend]],
	       &scratch[plan->recv_bufloc[irecv]],
	       &plan->packplan[isend]);
    plan->unpack(&scratch[plan->recv_bufloc[irecv]],
		 &out[plan->recv_offset[irecv]],&plan->unpackplan[irecv]);
  }

  // unpack all messages from scratch -> out 

  for (i = 0; i < plan->nrecv; i++) {
    MPI_Waitany(plan->nrecv,plan->request,&irecv,&status);
    plan->unpack(&scratch[plan->recv_bufloc[irecv]],
		 &out[plan->recv_offset[irecv]],&plan->unpackplan[irecv]);
  }
}

/* ----------------------------------------------------------------------
   Create plan for performing a 3d remap 

   Arguments:
   comm                 MPI communicator for the P procs which own the data
   in_ilo,in_ihi        input bounds of data I own in fast index
   in_jlo,in_jhi        input bounds of data I own in mid index
   in_klo,in_khi        input bounds of data I own in slow index
   out_ilo,out_ihi      output bounds of data I own in fast index
   out_jlo,out_jhi      output bounds of data I own in mid index
   out_klo,out_khi      output bounds of data I own in slow index
   nqty                 # of datums per element
   permute              permutation in storage order of indices on output
                          0 = no permutation
			  1 = permute once = mid->fast, slow->mid, fast->slow
			  2 = permute twice = slow->fast, fast->mid, mid->slow
   memory               user provides buffer memory for remap or system does
                          0 = user provides memory
			  1 = system provides memory
   precision            precision of data
                          1 = single precision (4 bytes per datum)
			  2 = double precision (8 bytes per datum)
------------------------------------------------------------------------- */

struct remap_plan_3d *remap_3d_create_plan(
       MPI_Comm comm,
       int in_ilo, int in_ihi, int in_jlo, int in_jhi,
       int in_klo, int in_khi,
       int out_ilo, int out_ihi, int out_jlo, int out_jhi,
       int out_klo, int out_khi,
       int nqty, int permute, int memory, int precision)

{
  struct remap_plan_3d *plan;
  struct extent_3d *array;
  struct extent_3d in,out,overlap;
  int i,iproc,nsend,nrecv,ibuf,size,me,nprocs;

  // query MPI info 

  MPI_Comm_rank(comm,&me);
  MPI_Comm_size(comm,&nprocs);

  // single precision not yet supported 

  if (precision == 1) {
    if (me == 0) printf("Single precision not supported\n");
    return NULL;
  }

  // allocate memory for plan data struct 

  plan = (struct remap_plan_3d *) malloc(sizeof(struct remap_plan_3d));
  if (plan == NULL) return NULL;

  // store parameters in local data structs 

  in.ilo = in_ilo;
  in.ihi = in_ihi;
  in.isize = in.ihi - in.ilo + 1;

  in.jlo = in_jlo;
  in.jhi = in_jhi;
  in.jsize = in.jhi - in.jlo + 1;

  in.klo = in_klo;
  in.khi = in_khi;
  in.ksize = in.khi - in.klo + 1;

  out.ilo = out_ilo;
  out.ihi = out_ihi;
  out.isize = out.ihi - out.ilo + 1;

  out.jlo = out_jlo;
  out.jhi = out_jhi;
  out.jsize = out.jhi - out.jlo + 1;

  out.klo = out_klo;
  out.khi = out_khi;
  out.ksize = out.khi - out.klo + 1;

  // combine output extents across all procs 

  array = (struct extent_3d *) malloc(nprocs*sizeof(struct extent_3d));
  if (array == NULL) return NULL;

  MPI_Allgather(&out,sizeof(struct extent_3d),MPI_BYTE,
		array,sizeof(struct extent_3d),MPI_BYTE,comm);

  // count send collides, including self 

  nsend = 0;
  iproc = me;
  for (i = 0; i < nprocs; i++) {
    iproc++;
    if (iproc == nprocs) iproc = 0;
    nsend += remap_3d_collide(&in,&array[iproc],&overlap);
  }

  // malloc space for send info 

  if (nsend) {
    if (precision == 1)
      plan->pack = NULL;
    else
      plan->pack = pack_3d;

    plan->send_offset = (int *) malloc(nsend*sizeof(int));
    plan->send_size = (int *) malloc(nsend*sizeof(int));
    plan->send_proc = (int *) malloc(nsend*sizeof(int));
    plan->packplan = (struct pack_plan_3d *) 
      malloc(nsend*sizeof(struct pack_plan_3d));

    if (plan->send_offset == NULL || plan->send_size == NULL || 
	plan->send_proc == NULL || plan->packplan == NULL) return NULL;
  }

  // store send info, with self as last entry 

  nsend = 0;
  iproc = me;
  for (i = 0; i < nprocs; i++) {
    iproc++;
    if (iproc == nprocs) iproc = 0;
    if (remap_3d_collide(&in,&array[iproc],&overlap)) {
      plan->send_proc[nsend] = iproc;
      plan->send_offset[nsend] = nqty * 
	((overlap.klo-in.klo)*in.jsize*in.isize + 
	((overlap.jlo-in.jlo)*in.isize + overlap.ilo-in.ilo));
      plan->packplan[nsend].nfast = nqty*overlap.isize;
      plan->packplan[nsend].nmid = overlap.jsize;
      plan->packplan[nsend].nslow = overlap.ksize;
      plan->packplan[nsend].nstride_line = nqty*in.isize;
      plan->packplan[nsend].nstride_plane = nqty*in.jsize*in.isize;
      plan->packplan[nsend].nqty = nqty;
      plan->send_size[nsend] = nqty*overlap.isize*overlap.jsize*overlap.ksize;
      nsend++;
    }
  }

  // plan->nsend = # of sends not including self 

  if (nsend && plan->send_proc[nsend-1] == me)
    plan->nsend = nsend - 1;
  else
    plan->nsend = nsend;

  // combine input extents across all procs 

  MPI_Allgather(&in,sizeof(struct extent_3d),MPI_BYTE,
		array,sizeof(struct extent_3d),MPI_BYTE,comm);

  // count recv collides, including self 

  nrecv = 0;
  iproc = me;
  for (i = 0; i < nprocs; i++) {
    iproc++;
    if (iproc == nprocs) iproc = 0;
    nrecv += remap_3d_collide(&out,&array[iproc],&overlap);
  }
  
  // malloc space for recv info 

  if (nrecv) {
    if (precision == 1) {
      if (permute == 0)
	plan->unpack = NULL;
      else if (permute == 1) {
	if (nqty == 1)
	  plan->unpack = NULL;
	else if (nqty == 2)
	  plan->unpack = NULL;
	else
	  plan->unpack = NULL;
      }
      else if (permute == 2) {
	if (nqty == 1)
	  plan->unpack = NULL;
	else if (nqty == 2)
	  plan->unpack = NULL;
	else
	  plan->unpack = NULL;
      }
    }
    else if (precision == 2) {
      if (permute == 0)
	plan->unpack = unpack_3d;
      else if (permute == 1) {
	if (nqty == 1)
	  plan->unpack = unpack_3d_permute1_1;
	else if (nqty == 2)
	  plan->unpack = unpack_3d_permute1_2;
	else
	  plan->unpack = unpack_3d_permute1_n;
      }
      else if (permute == 2) {
	if (nqty == 1)
	  plan->unpack = unpack_3d_permute2_1;
	else if (nqty == 2)
	  plan->unpack = unpack_3d_permute2_2;
	else
	  plan->unpack = unpack_3d_permute2_n;
      }
    }

    plan->recv_offset = (int *) malloc(nrecv*sizeof(int));
    plan->recv_size = (int *) malloc(nrecv*sizeof(int));
    plan->recv_proc = (int *) malloc(nrecv*sizeof(int));
    plan->recv_bufloc = (int *) malloc(nrecv*sizeof(int));
    plan->request = (MPI_Request *) malloc(nrecv*sizeof(MPI_Request));
    plan->unpackplan = (struct pack_plan_3d *) 
      malloc(nrecv*sizeof(struct pack_plan_3d));

    if (plan->recv_offset == NULL || plan->recv_size == NULL || 
	plan->recv_proc == NULL || plan->recv_bufloc == NULL ||
	plan->request == NULL || plan->unpackplan == NULL) return NULL;
  }

  // store recv info, with self as last entry 

  ibuf = 0;
  nrecv = 0;
  iproc = me;

  for (i = 0; i < nprocs; i++) {
    iproc++;
    if (iproc == nprocs) iproc = 0;
    if (remap_3d_collide(&out,&array[iproc],&overlap)) {
      plan->recv_proc[nrecv] = iproc;
      plan->recv_bufloc[nrecv] = ibuf;

      if (permute == 0) {
	plan->recv_offset[nrecv] = nqty *
	  ((overlap.klo-out.klo)*out.jsize*out.isize +
	   (overlap.jlo-out.jlo)*out.isize + (overlap.ilo-out.ilo));
	plan->unpackplan[nrecv].nfast = nqty*overlap.isize;
	plan->unpackplan[nrecv].nmid = overlap.jsize;
	plan->unpackplan[nrecv].nslow = overlap.ksize;
	plan->unpackplan[nrecv].nstride_line = nqty*out.isize;
	plan->unpackplan[nrecv].nstride_plane = nqty*out.jsize*out.isize;
	plan->unpackplan[nrecv].nqty = nqty;
      }
      else if (permute == 1) {
	plan->recv_offset[nrecv] = nqty *
	  ((overlap.ilo-out.ilo)*out.ksize*out.jsize +
	   (overlap.klo-out.klo)*out.jsize + (overlap.jlo-out.jlo));
	plan->unpackplan[nrecv].nfast = overlap.isize;
	plan->unpackplan[nrecv].nmid = overlap.jsize;
	plan->unpackplan[nrecv].nslow = overlap.ksize;
	plan->unpackplan[nrecv].nstride_line = nqty*out.jsize;
	plan->unpackplan[nrecv].nstride_plane = nqty*out.ksize*out.jsize;
	plan->unpackplan[nrecv].nqty = nqty;
      }
      else {
	plan->recv_offset[nrecv] = nqty *
	  ((overlap.jlo-out.jlo)*out.isize*out.ksize +
	   (overlap.ilo-out.ilo)*out.ksize + (overlap.klo-out.klo));
	plan->unpackplan[nrecv].nfast = overlap.isize;
	plan->unpackplan[nrecv].nmid = overlap.jsize;
	plan->unpackplan[nrecv].nslow = overlap.ksize;
	plan->unpackplan[nrecv].nstride_line = nqty*out.ksize;
	plan->unpackplan[nrecv].nstride_plane = nqty*out.isize*out.ksize;
	plan->unpackplan[nrecv].nqty = nqty;
      }

      plan->recv_size[nrecv] = nqty*overlap.isize*overlap.jsize*overlap.ksize;
      ibuf += plan->recv_size[nrecv];
      nrecv++;
    }
  }

  // plan->nrecv = # of recvs not including self 

  if (nrecv && plan->recv_proc[nrecv-1] == me)
    plan->nrecv = nrecv - 1;
  else
    plan->nrecv = nrecv;

  // init remaining fields in remap plan 

  plan->memory = memory;

  if (nrecv == plan->nrecv)
    plan->self = 0;
  else
    plan->self = 1;

  // free locally malloced space 

  free(array);

  // find biggest send message (not including self) and malloc space for it 

  plan->sendbuf = NULL;

  size = 0;
  for (nsend = 0; nsend < plan->nsend; nsend++)
    size = MAX(size,plan->send_size[nsend]);

  if (size) {
    if (precision == 1)
      plan->sendbuf = NULL;
    else
      plan->sendbuf = (double *) malloc(size*sizeof(double));
    if (plan->sendbuf == NULL) return NULL;
  }

  // if requested, allocate internal scratch space for recvs,
  // only need it if I will receive any data (including self) 

  plan->scratch = NULL;

  if (memory == 1) {
    if (nrecv > 0) {
      if (precision == 1)
	plan->scratch = NULL;
      else
	plan->scratch =
	  (double *) malloc(nqty*out.isize*out.jsize*out.ksize*sizeof(double));
      if (plan->scratch == NULL) return NULL;
    }
  }

  // create new MPI communicator for remap 

  MPI_Comm_dup(comm,&plan->comm);

  // return pointer to plan 

  return plan;
}

/* ----------------------------------------------------------------------
   Destroy a 3d remap plan 
------------------------------------------------------------------------- */

void remap_3d_destroy_plan(struct remap_plan_3d *plan)

{
  // free MPI communicator 

  MPI_Comm_free(&plan->comm);

  // free internal arrays 

  if (plan->nsend || plan->self) {
    free(plan->send_offset);
    free(plan->send_size);
    free(plan->send_proc);
    free(plan->packplan);
    if (plan->sendbuf) free(plan->sendbuf);
  }

  if (plan->nrecv || plan->self) {
    free(plan->recv_offset);
    free(plan->recv_size);
    free(plan->recv_proc);
    free(plan->recv_bufloc);
    free(plan->request);
    free(plan->unpackplan);
    if (plan->scratch) free(plan->scratch);
  }

  // free plan itself 

  free(plan);
}

/* ----------------------------------------------------------------------
   collide 2 sets of indices to determine overlap 
   compare bounds of block1 with block2 to see if they overlap
   return 1 if they do and put bounds of overlapping section in overlap
   return 0 if they do not overlap 
------------------------------------------------------------------------- */

int remap_3d_collide(struct extent_3d *block1, struct extent_3d *block2,
		     struct extent_3d *overlap)

{
  overlap->ilo = MAX(block1->ilo,block2->ilo);
  overlap->ihi = MIN(block1->ihi,block2->ihi);
  overlap->jlo = MAX(block1->jlo,block2->jlo);
  overlap->jhi = MIN(block1->jhi,block2->jhi);
  overlap->klo = MAX(block1->klo,block2->klo);
  overlap->khi = MIN(block1->khi,block2->khi);
  
  if (overlap->ilo > overlap->ihi || 
      overlap->jlo > overlap->jhi ||
      overlap->klo > overlap->khi) return 0;

  overlap->isize = overlap->ihi - overlap->ilo + 1;
  overlap->jsize = overlap->jhi - overlap->jlo + 1;
  overlap->ksize = overlap->khi - overlap->klo + 1;

  return 1;
}