src/mdlib/gmx_parallel_3dfft.c

   1 /* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
   2 *
   3 *
   4 * Gromacs                               Copyright (c) 1991-2005
   5 * David van der Spoel, Erik Lindahl, University of Groningen.
   6 *
   7 * This program is free software; you can redistribute it and/or
   8 * modify it under the terms of the GNU General Public License
   9 * as published by the Free Software Foundation; either version 2
  10 * of the License, or (at your option) any later version.
  11 *
  12 * To help us fund GROMACS development, we humbly ask that you cite
  13 * the research papers on the package. Check out http://www.gromacs.org
  14 *
  15 * And Hey:
  16 * Gnomes, ROck Monsters And Chili Sauce
  17 */
  18 #ifdef HAVE_CONFIG_H
  19 #include <config.h>
  20 #endif
  21
  22 #include <stdlib.h>
  23 #include <string.h>
  24 #include <errno.h>
  25
  26 #ifdef GMX_LIB_MPI
  27 #include <mpi.h>
  28 #endif
  29 #ifdef GMX_THREAD_MPI
  30 #include "tmpi.h"
  31 #endif
  32
  33 #include "smalloc.h"
  34 #include "gmx_parallel_3dfft.h"
  35 #include "gmx_fft.h"
  36 #include "gmxcomplex.h"
  37 #include "gmx_fatal.h"
  38
  39 #include "fft5d.h"
  40
  41 struct gmx_parallel_3dfft  {
  42     fft5d_plan p1,p2;
  43 };
  44
  45 int
  46 gmx_parallel_3dfft_init   (gmx_parallel_3dfft_t *    pfft_setup,
  47                            ivec                      ndata,
  48                                                    real **                   real_data,
  49                                                    t_complex **              complex_data,
  50                            MPI_Comm                  comm[2],
  51                            int *                     slab2index_major,
  52                            int *                     slab2index_minor,
  53                            gmx_bool                      bReproducible,
  54                            int nthreads)
  55 {
  56     int rN=ndata[2],M=ndata[1],K=ndata[0];
  57     int flags = FFT5D_REALCOMPLEX | FFT5D_ORDER_YZ; /* FFT5D_DEBUG */
  58     MPI_Comm rcomm[]={comm[1],comm[0]};
  59     int Nb,Mb,Kb; /* dimension for backtransform (in starting order) */
  60     t_complex *buf1, *buf2; /*intermediate buffers - used internally.*/
  61
  62     snew(*pfft_setup,1);
  63     if (bReproducible) flags |= FFT5D_NOMEASURE;
  64
  65     if (!(flags&FFT5D_ORDER_YZ)) {
  66         Nb=M;Mb=K;Kb=rN;
  67     } else {
  68         Nb=K;Mb=rN;Kb=M;  /* currently always true because ORDER_YZ always set */
  69     }
  70
  71     (*pfft_setup)->p1 = fft5d_plan_3d(rN,M,K,rcomm, flags, (t_complex**)real_data, complex_data, &buf1, &buf2, nthreads);
  72
  73     (*pfft_setup)->p2 = fft5d_plan_3d(Nb,Mb,Kb,rcomm,
  74                                       (flags|FFT5D_BACKWARD|FFT5D_NOMALLOC)^FFT5D_ORDER_YZ, complex_data, (t_complex**)real_data, &buf1, &buf2, nthreads);
  75
  76     return (*pfft_setup)->p1 != 0 && (*pfft_setup)->p2 !=0;
  77 }
  78
  79
  80 static int
  81 fft5d_limits(fft5d_plan p,
  82              ivec                      local_ndata,
  83              ivec                      local_offset,
  84              ivec                      local_size)
  85 {
  86     int N1,M0,K0,K1,*coor;
  87     fft5d_local_size(p,&N1,&M0,&K0,&K1,&coor);  /* M0=MG/P[0], K1=KG/P[1], NG,MG,KG global sizes */
  88
  89     local_offset[2]=0;
  90     local_offset[1]=p->oM[0];  /*=p->coor[0]*p->MG/p->P[0]; */
  91     local_offset[0]=p->oK[0];  /*=p->coor[1]*p->KG/p->P[1]; */
  92
  93     local_ndata[2]=p->rC[0];
  94     local_ndata[1]=p->pM[0];
  95     local_ndata[0]=p->pK[0];
  96
  97     if ((!(p->flags&FFT5D_BACKWARD)) && (p->flags&FFT5D_REALCOMPLEX)) {
  98         local_size[2]=p->C[0]*2;
  99     } else {
 100         local_size[2]=p->C[0];
 101     }
 102     local_size[1]=p->pM[0];
 103     local_size[0]=p->pK[0];
 104     return 0;
 105 }
 106
 107 int
 108 gmx_parallel_3dfft_real_limits(gmx_parallel_3dfft_t      pfft_setup,
 109                                ivec                      local_ndata,
 110                                ivec                      local_offset,
 111                                ivec                      local_size) {
 112     return fft5d_limits(pfft_setup->p1,local_ndata,local_offset,local_size);
 113 }
 114
 115 static void reorder_ivec_yzx(ivec v)
 116 {
 117     real tmp;
 118
 119     tmp   = v[0];
 120     v[XX] = v[2];
 121     v[ZZ] = v[1];
 122     v[YY] = tmp;
 123 }
 124
 125 int
 126 gmx_parallel_3dfft_complex_limits(gmx_parallel_3dfft_t      pfft_setup,
 127                                   ivec                      complex_order,
 128                                   ivec                      local_ndata,
 129                                   ivec                      local_offset,
 130                                   ivec                      local_size)
 131 {
 132     int ret;
 133
 134     /* For now everything is in-order, but prepare to save communication by avoiding transposes */
 135     complex_order[0] = 0;
 136     complex_order[1] = 1;
 137     complex_order[2] = 2;
 138
 139     ret = fft5d_limits(pfft_setup->p2,local_ndata,local_offset,local_size);
 140
 141     reorder_ivec_yzx(local_ndata);
 142     reorder_ivec_yzx(local_offset);
 143     reorder_ivec_yzx(local_size);
 144
 145     return ret;
 146 }
 147
 148
 149 int
 150 gmx_parallel_3dfft_execute(gmx_parallel_3dfft_t    pfft_setup,
 151                            enum gmx_fft_direction  dir,
 152                            void *                  in_data,
 153                            void *                  out_data,
 154                            int                     thread,
 155                            gmx_wallcycle_t         wcycle) {
 156     if ((!(pfft_setup->p1->flags&FFT5D_REALCOMPLEX)) ^ (dir==GMX_FFT_FORWARD ||dir==GMX_FFT_BACKWARD))
 157     {
 158         gmx_fatal(FARGS,"Invalid transform. Plan and execution don't match regarding reel/complex");
 159     }
 160     if (dir==GMX_FFT_FORWARD || dir==GMX_FFT_REAL_TO_COMPLEX) {
 161         fft5d_execute(pfft_setup->p1,thread,wcycle);
 162     } else {
 163         fft5d_execute(pfft_setup->p2,thread,wcycle);
 164     }
 165     return 0;
 166 }
 167
 168 int
 169 gmx_parallel_3dfft_destroy(gmx_parallel_3dfft_t    pfft_setup) {
 170     fft5d_destroy(pfft_setup->p2);
 171     fft5d_destroy(pfft_setup->p1);
 172     sfree(pfft_setup);
 173     return 0;
 174 }
 175
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