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);
}
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;
}