src/contrib/testfft.c

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  35 #include <math.h>
  36 #include <stdio.h>
  37 #include "typedefs.h"
  38 #include "macros.h"
  39 #include "gromacs/utility/smalloc.h"
  40 #include "gromacs/fileio/xvgr.h"
  41 #include "complex.h"
  42 #include "fftgrid.h"
  43 #include "mdrun.h"
  44
  45 void testfft(FILE *fp,t_complex ***grid,int nx,int ny,int nz,gmx_bool bFirst)
  46 {
  47 #ifdef USE_SGI_FFT
  48 #if GMX_DOUBLE
  49   static    zomplex   *coeff;
  50 #else
  51   static    complex   *coeff;
  52 #endif
  53   static    int la1,la2;
  54 #endif
  55   t_complex *cptr;
  56   real      *gptr,*fqqq,fg,fac;
  57   int       ntot,i,j,k,m,n,ndim[4];
  58   int       npppm;
  59
  60   ndim[0] = 0;
  61   ndim[1] = nx;
  62   ndim[2] = ny;
  63   ndim[3] = nz;
  64
  65   ntot    = nx*ny*nz;
  66   cptr    = grid[0][0];
  67   fqqq    = &(grid[0][0][0].re);
  68
  69 #ifdef USE_SGI_FFT
  70   if (bFirst) {
  71     fprintf(fp,"Going to use SGI optimized FFT routines.\n");
  72 #if GMX_DOUBLE
  73     coeff  = zfft3di(nx,ny,nz,NULL);
  74 #else
  75     coeff  = cfft3di(nx,ny,nz,NULL);
  76 #endif
  77     bFirst = FALSE;
  78   }
  79   la1 = nx;
  80   la2 = ny;
  81 #if GMX_DOUBLE
  82   zfft3d(1,nx,ny,nz,(zomplex *)cptr,la1,la2,coeff);
  83 #else
  84   cfft3d(1,nx,ny,nz,(complex *)cptr,la1,la2,coeff);
  85 #endif
  86 #else
  87   fourn(fqqq-1,ndim,3,1);
  88 #endif
  89
  90 #ifdef USE_SGI_FFT
  91 #if GMX_DOUBLE
  92   zfft3d(-1,nx,ny,nz,(zomplex *)cptr,la1,la2,coeff);
  93 #else
  94   cfft3d(-1,nx,ny,nz,(complex *)cptr,la1,la2,coeff);
  95 #endif
  96 #else
  97   fourn(fqqq-1,ndim,3,-1);
  98 #endif
  99 }
 100
 101 void testrft(FILE *fp,real ***grid,int nx,int ny,int nz,gmx_bool bFirst)
 102 {
 103 #ifdef USE_SGI_FFT
 104 #if GMX_DOUBLE
 105   static    double *coeff;
 106 #else
 107   static    float *coeff;
 108 #endif
 109   static    int la1,la2;
 110 #endif
 111   real      *cptr;
 112   real      *gptr,*fqqq,fg,fac;
 113   int       ntot,i,j,k,m,n,ndim[4];
 114   int       npppm,job;
 115
 116   ndim[0] = 0;
 117   ndim[1] = nx;
 118   ndim[2] = ny;
 119   ndim[3] = nz;
 120
 121   ntot    = nx*ny*nz;
 122   cptr    = grid[0][0];
 123   fqqq    = &(grid[0][0][0]);
 124
 125 #ifdef USE_SGI_FFT
 126   if (bFirst) {
 127     fprintf(fp,"Going to use SGI optimized FFT routines.\n");
 128 #if GMX_DOUBLE
 129     coeff  = dfft3di(nx,ny,nz,NULL);
 130 #else
 131     coeff  = sfft3di(nx,ny,nz,NULL);
 132 #endif
 133     bFirst = FALSE;
 134   }
 135   job = 1;
 136   la1 = nx+2;
 137   la2 = ny;
 138 #if GMX_DOUBLE
 139   dzfft3d(job,nx,ny,nz,cptr,la1,la2,coeff);
 140 #else
 141   scfft3d(job,nx,ny,nz,cptr,la1,la2,coeff);
 142 #endif
 143 #else
 144   fourn(fqqq-1,ndim,3,1);
 145 #endif
 146
 147   job = -1;
 148
 149 #ifdef USE_SGI_FFT
 150 #if GMX_DOUBLE
 151   zdfft3d(job,nx,ny,nz,cptr,la1,la2,coeff);
 152 #else
 153   csfft3d(job,nx,ny,nz,cptr,la1,la2,coeff);
 154 #endif
 155 #else
 156   fourn(fqqq-1,ndim,3,-1);
 157 #endif
 158 }
 159
 160 int main(int argc,char *argv[])
 161 {
 162   FILE      *fp;
 163   int       nnn[] = { 8, 10, 12, 15, 16, 18, 20, 24, 25, 27, 30, 32, 36, 40,
 164                       45, 48, 50, 54, 60, 64, 72, 75, 80, 81, 90, 100 };
 165 #define NNN asize(nnn)
 166   int       *niter;
 167   int       i,j,n,nit,ntot,n3;
 168   double    t,nflop;
 169   double    *rt,*ct;
 170   t_complex ***g;
 171   real      ***h;
 172
 173   snew(rt,NNN);
 174   snew(ct,NNN);
 175   snew(niter,NNN);
 176
 177   for(i=0; (i<NNN); i++) {
 178     n = nnn[i];
 179     fprintf(stderr,"\rReal %d     ",n);
 180     if (n < 16)
 181       niter[i] = 100;
 182     else if (n < 26)
 183       niter[i] = 50;
 184     else if (n < 51)
 185       niter[i] = 10;
 186     else
 187       niter[i] = 5;
 188     nit = niter[i];
 189
 190     h   = mk_rgrid(n+2,n,n);
 191     start_time();
 192     for(j=0; (j<nit); j++) {
 193       testrft(stdout,h,n,n,n,(j==0));
 194     }
 195     update_time();
 196     rt[i] = node_time();
 197     free_rgrid(h,n,n);
 198
 199     fprintf(stderr,"\rComplex %d     ",n);
 200     g   = mk_cgrid(n,n,n);
 201     start_time();
 202     for(j=0; (j<nit); j++) {
 203       testfft(stdout,g,n,n,n,(j==0));
 204     }
 205     update_time();
 206     ct[i] = node_time();
 207     free_cgrid(g,n,n);
 208   }
 209   fprintf(stderr,"\n");
 210   fp=xvgropen("timing.xvg","FFT timings per grid point","n","t (s)");
 211   for(i=0; (i<NNN); i++) {
 212     n3 = 2*niter[i]*nnn[i]*nnn[i]*nnn[i];
 213     fprintf(fp,"%10d  %10g  %10g\n",nnn[i],rt[i]/n3,ct[i]/n3);
 214   }
 215   gmx_fio_fclose(fp);
 216
 217   return 0;
 218 }