コード例 #1
0
ファイル: pppm.c プロジェクト: Chadi-akel/cere
void solve_pppm(FILE *fp,t_commrec *cr,
		t_fftgrid *grid,real ***ghat,rvec box,
		bool bVerbose,t_nrnb *nrnb)
{
  int  ntot,npppm;
  
/*  if (bVerbose) 
    print_fftgrid(fp,"Q-Real",grid,grid->nxyz,"qreal.pdb",box,TRUE);*/
  
  gmxfft3D(grid,FFTW_FORWARD,cr);
  
/*  if (bVerbose) {
    print_fftgrid(fp,"Q-k",grid,1.0,"qk-re.pdb",box,TRUE);
    print_fftgrid(fp,"Q-k",grid,1.0,"qk-im.pdb",box,FALSE);
    fprintf(stderr,"Doing convolution\n");
    }*/
  
  convolution(fp,bVerbose,grid,ghat,cr); 
  
  if (bVerbose) 
/*    print_fftgrid(fp,"Convolution",grid,1.0,
      "convolute.pdb",box,TRUE);*/
  
  gmxfft3D(grid,FFTW_BACKWARD,cr);
  
/*  if (bVerbose) 
    print_fftgrid(fp,"Potential",grid,1.0,"pot.pdb",box,TRUE);*/
  
  ntot  = grid->nxyz;  
  npppm = ntot*log((real)ntot)/log(2.0);
  inc_nrnb(nrnb,eNR_FFT,2*npppm);
  inc_nrnb(nrnb,eNR_CONV,ntot);
}
コード例 #2
0
ファイル: timefft.c プロジェクト: Ruyk/gromacs
int main(int argc,char *argv[])
{
  int       mmm[] = { 8, 10, 12, 15, 16, 18, 20, 24, 25, 27, 30, 32, 36, 40,
		      45, 48, 50, 54, 60, 64, 72, 75, 80, 81, 90, 100 };
  int       nnn[] = { 24, 32, 48, 60, 72, 84, 96 };
#define NNN asize(nnn)
  FILE      *fp,*fplog;
  int       *niter;
  int       i,j,n,nit,ntot,n3,rsize;
  double    t,nflop,start;
  double    *rt,*ct;
  t_fftgrid *g;
  t_commrec *cr;
  static gmx_bool bReproducible = FALSE;
  static int  nnode    = 1;
  static int  nitfac  = 1;
  t_pargs pa[] = {
    { "-reproducible",   FALSE, etBOOL, {&bReproducible}, 
      "Request binary reproducible results" },
    { "-np",    FALSE, etINT, {&nnode},
      "Number of NODEs" },
    { "-itfac", FALSE, etINT, {&nitfac},
      "Multiply number of iterations by this" }
  };
  static t_filenm fnm[] = {
    { efLOG, "-g", "fft",      ffWRITE },
    { efXVG, "-o", "fft",      ffWRITE }
  };
#define NFILE asize(fnm)
  
  cr = init_par(&argc,&argv);
  if (MASTER(cr))
    CopyRight(stdout,argv[0]);
  parse_common_args(&argc,argv,
		    PCA_CAN_SET_DEFFNM | (MASTER(cr) ? 0 : PCA_QUIET),
		    NFILE,fnm,asize(pa),pa,0,NULL,0,NULL);
  gmx_log_open(ftp2fn(efLOG,NFILE,fnm),cr,1,0,&fplog);

  snew(niter,NNN);
  snew(ct,NNN);
  snew(rt,NNN);
  rsize = sizeof(real);
  for(i=0; (i<NNN); i++) {
    n  = nnn[i];
    if (n < 16)
      niter[i] = 50;
    else if (n < 26)
      niter[i] = 20;
    else if (n < 51)
      niter[i] = 10;
    else
      niter[i] = 5;
    niter[i] *= nitfac;
    nit = niter[i];
    
    if (MASTER(cr))
      fprintf(stderr,"\r3D FFT (%s precision) %3d^3, niter %3d     ",
	      (rsize == 8) ? "Double" : "Single",n,nit);
    
    g  = mk_fftgrid(n,n,n,NULL,NULL,cr,bReproducible);

    if (PAR(cr))
      start = time(NULL);
    else
      start_time();
    for(j=0; (j<nit); j++) {
      gmxfft3D(g,GMX_FFT_REAL_TO_COMPLEX,cr);
      gmxfft3D(g,GMX_FFT_COMPLEX_TO_REAL,cr);
    }
    if (PAR(cr)) 
      rt[i] = time(NULL)-start;
    else {
      update_time();
      rt[i] = node_time();
    }
    done_fftgrid(g);
    sfree(g);
  }
  if (MASTER(cr)) {
    fprintf(stderr,"\n");
    fp=xvgropen(ftp2fn(efXVG,NFILE,fnm),
		"FFT timings","n^3","t (s)");
    for(i=0; (i<NNN); i++) {
      n3 = 2*niter[i]*nnn[i]*nnn[i]*nnn[i];
      fprintf(fp,"%10d  %10g\n",nnn[i],rt[i]/(2*niter[i]));
    }
    gmx_fio_fclose(fp);
  }
  return 0;
}