src/contrib/timefft.c

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
  24  * be called official GROMACS. Details are found in the README & COPYING
  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * GROwing Monsters And Cloning Shrimps
  34  */
  35 #include <math.h>
  36 #include <stdio.h>
  37 #include <time.h>
  38
  39 #include "typedefs.h"
  40 #include "macros.h"
  41 #include "gromacs/utility/smalloc.h"
  42 #include "gromacs/fileio/xvgr.h"
  43 #include "copyrite.h"
  44 #include "mdrun.h"
  45 #include "main.h"
  46 #include "gromacs/commandline/pargs.h"
  47 #include "gromacs/fft/fft.h"
  48 #include "gromacs/math/gmxcomplex.h"
  49
  50 #if GMX_MPI
  51 #include "gromacs/fft/parallel_3dfft.h"
  52 #endif
  53
  54 #include "fftgrid.h"
  55
  56
  57 int main(int argc,char *argv[])
  58 {
  59   int       mmm[] = { 8, 10, 12, 15, 16, 18, 20, 24, 25, 27, 30, 32, 36, 40,
  60                       45, 48, 50, 54, 60, 64, 72, 75, 80, 81, 90, 100 };
  61   int       nnn[] = { 24, 32, 48, 60, 72, 84, 96 };
  62 #define NNN asize(nnn)
  63   FILE      *fp,*fplog;
  64   int       *niter;
  65   int       i,j,n,nit,ntot,n3,rsize;
  66   double    t,nflop,start;
  67   double    *rt,*ct;
  68   t_fftgrid *g;
  69   t_commrec *cr;
  70   static gmx_bool bReproducible = FALSE;
  71   static int  nnode    = 1;
  72   static int  nitfac  = 1;
  73   t_pargs pa[] = {
  74     { "-reproducible",   FALSE, etBOOL, {&bReproducible},
  75       "Request binary reproducible results" },
  76     { "-np",    FALSE, etINT, {&nnode},
  77       "Number of NODEs" },
  78     { "-itfac", FALSE, etINT, {&nitfac},
  79       "Multiply number of iterations by this" }
  80   };
  81   static t_filenm fnm[] = {
  82     { efLOG, "-g", "fft",      ffWRITE },
  83     { efXVG, "-o", "fft",      ffWRITE }
  84   };
  85 #define NFILE asize(fnm)
  86
  87   cr = init_par(&argc,&argv);
  88   if (MASTER(cr))
  89     CopyRight(stdout,argv[0]);
  90   parse_common_args(&argc,argv, PCA_CAN_SET_DEFFNM,
  91                     NFILE,fnm,asize(pa),pa,0,NULL,0,NULL);
  92   gmx_log_open(ftp2fn(efLOG,NFILE,fnm),cr,1,0,&fplog);
  93
  94   snew(niter,NNN);
  95   snew(ct,NNN);
  96   snew(rt,NNN);
  97   rsize = sizeof(real);
  98   for(i=0; (i<NNN); i++) {
  99     n  = nnn[i];
 100     if (n < 16)
 101       niter[i] = 50;
 102     else if (n < 26)
 103       niter[i] = 20;
 104     else if (n < 51)
 105       niter[i] = 10;
 106     else
 107       niter[i] = 5;
 108     niter[i] *= nitfac;
 109     nit = niter[i];
 110
 111     if (MASTER(cr))
 112       fprintf(stderr,"\r3D FFT (%s precision) %3d^3, niter %3d     ",
 113               (rsize == 8) ? "Double" : "Single",n,nit);
 114
 115     g  = mk_fftgrid(n,n,n,NULL,NULL,cr,bReproducible);
 116
 117     if (PAR(cr))
 118       start = time(NULL);
 119     else
 120       start_time();
 121     for(j=0; (j<nit); j++) {
 122       gmxfft3D(g,GMX_FFT_REAL_TO_COMPLEX,cr);
 123       gmxfft3D(g,GMX_FFT_COMPLEX_TO_REAL,cr);
 124     }
 125     if (PAR(cr))
 126       rt[i] = time(NULL)-start;
 127     else {
 128       update_time();
 129       rt[i] = node_time();
 130     }
 131     done_fftgrid(g);
 132     sfree(g);
 133   }
 134   if (MASTER(cr)) {
 135     fprintf(stderr,"\n");
 136     fp=xvgropen(ftp2fn(efXVG,NFILE,fnm),
 137                 "FFT timings","n^3","t (s)");
 138     for(i=0; (i<NNN); i++) {
 139       n3 = 2*niter[i]*nnn[i]*nnn[i]*nnn[i];
 140       fprintf(fp,"%10d  %10g\n",nnn[i],rt[i]/(2*niter[i]));
 141     }
 142     gmx_fio_fclose(fp);
 143   }
 144   return 0;
 145 }