src/mdlib/timefft.c

   1 /*
   2  * $Id$
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  *          GROningen MAchine for Chemical Simulations
   9  *
  10  *                        VERSION 3.1
  11  * Copyright (c) 1991-2001, University of Groningen, The Netherlands
  12  * This program is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU General Public License
  14  * as published by the Free Software Foundation; either version 2
  15  * of the License, or (at your option) any later version.
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  17  * If you want to redistribute modifications, please consider that
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  23  *
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  31  */
  32
  33 #include <math.h>
  34 #include <stdio.h>
  35 #include <time.h>
  36 #include "typedefs.h"
  37 #include "macros.h"
  38 #include "smalloc.h"
  39 #include "xvgr.h"
  40 #include "complex.h"
  41 #include "copyrite.h"
  42 #include "fftgrid.h"
  43 #include "mdrun.h"
  44 #include "main.h"
  45 #include "statutil.h"
  46
  47 int main(int argc,char *argv[])
  48 {
  49   int       mmm[] = { 8, 10, 12, 15, 16, 18, 20, 24, 25, 27, 30, 32, 36, 40,
  50                       45, 48, 50, 54, 60, 64, 72, 75, 80, 81, 90, 100 };
  51   int       nnn[] = { 24, 32, 48, 60, 72, 84, 96 };
  52 #define NNN asize(nnn)
  53   FILE      *fp;
  54   int       *niter;
  55   int       i,j,n,nit,ntot,n3,rsize;
  56   double    t,nflop,start;
  57   double    *rt,*ct;
  58   t_fftgrid *g;
  59   t_commrec *cr;
  60   static bool bOptFFT = FALSE;
  61   static int  nnode    = 1;
  62   static int  nitfac  = 1;
  63   t_pargs pa[] = {
  64     { "-opt",   FALSE, etBOOL, {&bOptFFT},
  65       "Optimize FFT" },
  66     { "-np",    FALSE, etINT, {&nnode},
  67       "Number of NODEs" },
  68     { "-itfac", FALSE, etINT, {&nitfac},
  69       "Multiply number of iterations by this" }
  70   };
  71   static t_filenm fnm[] = {
  72     { efLOG, "-g", "fft",      ffWRITE },
  73     { efXVG, "-o", "fft",      ffWRITE }
  74   };
  75 #define NFILE asize(fnm)
  76
  77   cr = init_par(&argc,&argv);
  78   if (MASTER(cr))
  79     CopyRight(stdout,argv[0]);
  80   parse_common_args(&argc,argv,
  81                     PCA_CAN_SET_DEFFNM | (MASTER(cr) ? 0 : PCA_QUIET),
  82                     TRUE,NFILE,fnm,asize(pa),pa,0,NULL,0,NULL);
  83   open_log(ftp2fn(efLOG,NFILE,fnm),cr);
  84
  85   snew(niter,NNN);
  86   snew(ct,NNN);
  87   snew(rt,NNN);
  88   rsize = sizeof(real);
  89   for(i=0; (i<NNN); i++) {
  90     n  = nnn[i];
  91     if (n < 16)
  92       niter[i] = 50;
  93     else if (n < 26)
  94       niter[i] = 20;
  95     else if (n < 51)
  96       niter[i] = 10;
  97     else
  98       niter[i] = 5;
  99     niter[i] *= nitfac;
 100     nit = niter[i];
 101
 102     if (MASTER(cr))
 103       fprintf(stderr,"\r3D FFT (%s precision) %3d^3, niter %3d     ",
 104               (rsize == 8) ? "Double" : "Single",n,nit);
 105
 106     g  = mk_fftgrid(stdlog,(nnode > 1),n,n,n,bOptFFT);
 107
 108     if (PAR(cr))
 109       start = time(NULL);
 110     else
 111       start_time();
 112     for(j=0; (j<nit); j++) {
 113       gmxfft3D(g,FFTW_FORWARD,cr);
 114       gmxfft3D(g,FFTW_BACKWARD,cr);
 115     }
 116     if (PAR(cr))
 117       rt[i] = time(NULL)-start;
 118     else {
 119       update_time();
 120       rt[i] = node_time();
 121     }
 122     done_fftgrid(g);
 123     sfree(g);
 124   }
 125   if (MASTER(cr)) {
 126     fprintf(stderr,"\n");
 127     fp=xvgropen(ftp2fn(efXVG,NFILE,fnm),
 128                 "FFT timings","n^3","t (s)");
 129     for(i=0; (i<NNN); i++) {
 130       n3 = 2*niter[i]*nnn[i]*nnn[i]*nnn[i];
 131       fprintf(fp,"%10d  %10g\n",nnn[i],rt[i]/(2*niter[i]));
 132     }
 133     fclose(fp);
 134   }
 135   return 0;
 136 }