int main(int argc,char *argv[])
{
FILE *fp;
int nnn[] = { 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 };
#define NNN asize(nnn)
int *niter;
int i,j,n,nit,ntot,n3;
double t,nflop;
double *rt,*ct;
t_complex ***g;
real ***h;
snew(rt,NNN);
snew(ct,NNN);
snew(niter,NNN);
for(i=0; (i<NNN); i++) {
n = nnn[i];
fprintf(stderr,"\rReal %d ",n);
if (n < 16)
niter[i] = 100;
else if (n < 26)
niter[i] = 50;
else if (n < 51)
niter[i] = 10;
else
niter[i] = 5;
nit = niter[i];
h = mk_rgrid(n+2,n,n);
start_time();
for(j=0; (j<nit); j++) {
testrft(stdout,h,n,n,n,(j==0));
}
update_time();
rt[i] = node_time();
free_rgrid(h,n,n);
fprintf(stderr,"\rComplex %d ",n);
g = mk_cgrid(n,n,n);
start_time();
for(j=0; (j<nit); j++) {
testfft(stdout,g,n,n,n,(j==0));
}
update_time();
ct[i] = node_time();
free_cgrid(g,n,n);
}
fprintf(stderr,"\n");
fp=xvgropen("timing.xvg","FFT timings per grid point","n","t (s)");
for(i=0; (i<NNN); i++) {
n3 = 2*niter[i]*nnn[i]*nnn[i]*nnn[i];
fprintf(fp,"%10d %10g %10g\n",nnn[i],rt[i]/n3,ct[i]/n3);
}
gmx_fio_fclose(fp);
return 0;
}
real do_opt_pppm(FILE *log, bool bVerbose,
t_inputrec *ir, int natoms,
rvec x[], rvec f[],
real charge[], rvec box,
real phi[], t_commrec *cr,
t_nrnb *nrnb, rvec beta,
t_fftgrid *grid, bool bOld)
{
real ***ghat;
int nx,ny,nz;
real ener;
ener = 0.0;
fprintf(log,"Generating Ghat function\n");
nx = ir->nkx;
ny = ir->nky;
nz = ir->nkz;
ghat = mk_rgrid(nx,ny,nz);
mk_ghat(NULL,nx,ny,nz,ghat,box,ir->rcoulomb_switch,ir->rcoulomb,TRUE,bOld);
/* pr_scalar_gk("generghat.xvg",nx,ny,nz,box,ghat); */
/* Now start the actual PPPM procedure.
* First step: spreading the charges over the grid.
*/
/* Make the grid empty */
clear_fftgrid(grid);
spread_q(log,bVerbose,0,natoms,x,charge,box,grid,nrnb);
/* Second step: solving the poisson equation in Fourier space */
solve_pppm(log,cr,grid,ghat,box,bVerbose,nrnb);
/* Third and last step: gather the forces, energies and potential
* from the grid.
*/
ener=gather_f(log,bVerbose,0,natoms,x,f,charge,box,phi,grid,beta,nrnb);
free_rgrid(ghat,nx,ny);
return ener;
}
