void init_pppm(FILE *log,t_commrec *cr,t_nsborder *nsb,
bool bVerbose,bool bOld,rvec box,char *ghatfn,t_inputrec *ir)
{
int nx,ny,nz,m,porder;
ivec grids;
real r1,rc;
const real tol = 1e-5;
rvec spacing;
#ifdef WITHOUT_FFTW
fatal_error(0,"PPPM used, but GROMACS was compiled without FFTW support!\n");
#endif
if (cr != NULL) {
if (cr->nnodes > 1)
fprintf(log,"Initializing parallel PPPM.\n");
}
fprintf(log,"Will use the PPPM algorithm for long-range electrostatics\n");
if (!fexist(ghatfn)) {
beta[XX]=beta[YY]=beta[ZZ]= 1.85;
nx = ir->nkx;
ny = ir->nky;
nz = ir->nkz;
fprintf(log,"Generating Ghat function\n");
fprintf(log,"Grid size is %d x %d x %d\n",nx,ny,nz);
if ((nx < 4) || (ny < 4) || (nz < 4))
fatal_error(0,"Grid must be at least 4 points in all directions");
ghat = mk_rgrid(nx,ny,nz);
mk_ghat(NULL,nx,ny,nz,ghat,box,ir->rcoulomb_switch,ir->rcoulomb,TRUE,bOld);
if (bVerbose)
pr_scalar_gk("generghat.xvg",nx,ny,nz,box,ghat);
}
else {
fprintf(stderr,"Reading Ghat function from %s\n",ghatfn);
ghat = rd_ghat(log,ghatfn,grids,spacing,beta,&porder,&r1,&rc);
/* Check whether cut-offs correspond */
if ((fabs(r1-ir->rcoulomb_switch)>tol) || (fabs(rc-ir->rcoulomb)>tol)) {
fprintf(log,"rcoulomb_switch = %10.3e rcoulomb = %10.3e"
" r1 = %10.3e rc = %10.3e\n",
ir->rcoulomb_switch,ir->rcoulomb,r1,rc);
fflush(log);
fatal_error(0,"Cut-off lengths in tpb file and Ghat file %s "
"do not match\nCheck your log file!",ghatfn);
}
/* Check whether boxes correspond */
for(m=0; (m<DIM); m++)
if (fabs(box[m]-grids[m]*spacing[m]) > tol) {
pr_rvec(log,0,"box",box,DIM);
pr_rvec(log,0,"grid-spacing",spacing,DIM);
pr_ivec(log,0,"grid size",grids,DIM);
fflush(log);
fatal_error(0,"Box sizes in tpb file and Ghat file %s do not match\n"
"Check your log file!",ghatfn);
}
if (porder != 2)
fatal_error(0,"porder = %d, should be 2 in %s",porder,ghatfn);
nx = grids[XX];
ny = grids[YY];
nz = grids[ZZ];
if (bVerbose)
pr_scalar_gk("optimghat.xvg",nx,ny,nz,box,ghat);
}
/* Now setup the FFT things */
grid = mk_fftgrid(log,PAR(cr),nx,ny,nz,ir->bOptFFT);
}
int gmx_pppm_init(FILE *log, t_commrec *cr,
const output_env_t oenv, gmx_bool bVerbose,
gmx_bool bOld, matrix box,
char *ghatfn, t_inputrec *ir,
gmx_bool bReproducible)
{
int nx,ny,nz,m,porder;
ivec grids;
real r1,rc;
const real tol = 1e-5;
rvec box_diag,spacing;
#ifdef DISABLE_PPPM
gmx_fatal(FARGS,"PPPM is not functional in the current version, we plan to implement PPPM through a small modification of the PME code.");
return -1;
#else
#ifdef GMX_WITHOUT_FFTW
gmx_fatal(FARGS,"PPPM used, but GROMACS was compiled without FFTW support!\n");
#endif
if (log) {
if (cr != NULL) {
if (cr->nnodes > 1)
fprintf(log,"Initializing parallel PPPM.\n");
}
fprintf(log,
"Will use the PPPM algorithm for long-range electrostatics\n");
}
for(m=0; m<DIM; m++)
box_diag[m] = box[m][m];
if (!gmx_fexist(ghatfn)) {
beta[XX]=beta[YY]=beta[ZZ]= 1.85;
nx = ir->nkx;
ny = ir->nky;
nz = ir->nkz;
if (log) {
fprintf(log,"Generating Ghat function\n");
fprintf(log,"Grid size is %d x %d x %d\n",nx,ny,nz);
}
if ((nx < 4) || (ny < 4) || (nz < 4))
gmx_fatal(FARGS,"Grid must be at least 4 points in all directions");
ghat = mk_rgrid(nx,ny,nz);
mk_ghat(NULL,nx,ny,nz,ghat,box_diag,
ir->rcoulomb_switch,ir->rcoulomb,TRUE,bOld);
if (bVerbose)
pr_scalar_gk("generghat.xvg",oenv,nx,ny,nz,box_diag,ghat);
}
else {
fprintf(stderr,"Reading Ghat function from %s\n",ghatfn);
ghat = rd_ghat(log,oenv,ghatfn,grids,spacing,beta,&porder,&r1,&rc);
/* Check whether cut-offs correspond */
if ((fabs(r1-ir->rcoulomb_switch)>tol) || (fabs(rc-ir->rcoulomb)>tol)) {
if (log) {
fprintf(log,"rcoulomb_switch = %10.3e rcoulomb = %10.3e"
" r1 = %10.3e rc = %10.3e\n",
ir->rcoulomb_switch,ir->rcoulomb,r1,rc);
fflush(log);
}
gmx_fatal(FARGS,"Cut-off lengths in tpb file and Ghat file %s "
"do not match\nCheck your log file!",ghatfn);
}
/* Check whether boxes correspond */
for(m=0; (m<DIM); m++)
if (fabs(box_diag[m]-grids[m]*spacing[m]) > tol) {
if (log) {
pr_rvec(log,0,"box",box_diag,DIM,TRUE);
pr_rvec(log,0,"grid-spacing",spacing,DIM,TRUE);
pr_ivec(log,0,"grid size",grids,DIM,TRUE);
fflush(log);
}
gmx_fatal(FARGS,"Box sizes in tpb file and Ghat file %s do not match\n"
"Check your log file!",ghatfn);
}
if (porder != 2)
gmx_fatal(FARGS,"porder = %d, should be 2 in %s",porder,ghatfn);
nx = grids[XX];
ny = grids[YY];
nz = grids[ZZ];
if (bVerbose)
pr_scalar_gk("optimghat.xvg",oenv,nx,ny,nz,box_diag,ghat);
}
/* Now setup the FFT things */
#ifdef GMX_MPI
cr->mpi_comm_mygroup=cr->mpi_comm_mysim;
#endif
grid = mk_fftgrid(nx,ny,nz,NULL,NULL,cr,bReproducible);
return 0;
#endif
}