real dd_choose_grid(FILE *fplog,
t_commrec *cr,gmx_domdec_t *dd,t_inputrec *ir,
gmx_mtop_t *mtop,matrix box,gmx_ddbox_t *ddbox,
bool bDynLoadBal,real dlb_scale,
real cellsize_limit,real cutoff_dd,
bool bInterCGBondeds,bool bInterCGMultiBody)
{
int npme,nkx,nky;
real limit;
if (MASTER(cr))
{
if (EEL_PME(ir->coulombtype))
{
if (cr->npmenodes >= 0)
{
if (cr->nnodes <= 2 && cr->npmenodes > 0)
{
gmx_fatal(FARGS,
"Can not have separate PME nodes with 2 or less nodes");
}
}
else
{
if (cr->nnodes < 12 &&
pme_inconvenient_nnodes(ir->nkx,ir->nky,cr->nnodes) == 0)
{
cr->npmenodes = 0;
}
else
{
cr->npmenodes = guess_npme(fplog,mtop,ir,box,cr->nnodes);
}
}
if (fplog)
{
fprintf(fplog,"Using %d separate PME nodes\n",cr->npmenodes);
}
}
else
{
if (cr->npmenodes < 0)
{
cr->npmenodes = 0;
}
}
limit = optimize_ncells(fplog,cr->nnodes,cr->npmenodes,
bDynLoadBal,dlb_scale,
mtop,box,ddbox,ir,dd,
cellsize_limit,cutoff_dd,
bInterCGBondeds,bInterCGMultiBody,
dd->nc);
}
else
{
limit = 0;
}
/* Communicate the information set by the master to all nodes */
gmx_bcast(sizeof(dd->nc),dd->nc,cr);
if (EEL_PME(ir->coulombtype))
{
gmx_bcast(sizeof(ir->nkx),&ir->nkx,cr);
gmx_bcast(sizeof(ir->nky),&ir->nky,cr);
gmx_bcast(sizeof(cr->npmenodes),&cr->npmenodes,cr);
}
else
{
cr->npmenodes = 0;
}
return limit;
}
real dd_choose_grid(FILE *fplog,
t_commrec *cr, gmx_domdec_t *dd, t_inputrec *ir,
gmx_mtop_t *mtop, matrix box, gmx_ddbox_t *ddbox,
gmx_bool bDynLoadBal, real dlb_scale,
real cellsize_limit, real cutoff_dd,
gmx_bool bInterCGBondeds)
{
gmx_int64_t nnodes_div, ldiv;
real limit;
if (MASTER(cr))
{
nnodes_div = cr->nnodes;
if (EEL_PME(ir->coulombtype))
{
if (cr->npmenodes > 0)
{
if (cr->npmenodes >= cr->nnodes)
{
gmx_fatal(FARGS,
"Cannot have %d separate PME ranks with just %d total ranks",
cr->npmenodes, cr->nnodes);
}
/* If the user purposely selected the number of PME nodes,
* only check for large primes in the PP node count.
*/
nnodes_div -= cr->npmenodes;
}
}
else
{
cr->npmenodes = 0;
}
if (nnodes_div > 12)
{
ldiv = largest_divisor(nnodes_div);
/* Check if the largest divisor is more than nnodes^2/3 */
if (ldiv*ldiv*ldiv > nnodes_div*nnodes_div)
{
gmx_fatal(FARGS, "The number of ranks you selected (%d) contains a large prime factor %d. In most cases this will lead to bad performance. Choose a number with smaller prime factors or set the decomposition (option -dd) manually.",
nnodes_div, ldiv);
}
}
if (EEL_PME(ir->coulombtype))
{
if (cr->npmenodes < 0)
{
/* Use PME nodes when the number of nodes is more than 16 */
if (cr->nnodes <= 18)
{
cr->npmenodes = 0;
if (fplog)
{
fprintf(fplog, "Using %d separate PME ranks, as there are too few total\n ranks for efficient splitting\n", cr->npmenodes);
}
}
else
{
cr->npmenodes = guess_npme(fplog, mtop, ir, box, cr->nnodes);
if (fplog)
{
fprintf(fplog, "Using %d separate PME ranks, as guessed by mdrun\n", cr->npmenodes);
}
}
}
else
{
if (fplog)
{
fprintf(fplog, "Using %d separate PME ranks, per user request\n", cr->npmenodes);
}
}
}
limit = optimize_ncells(fplog, cr->nnodes, cr->npmenodes,
bDynLoadBal, dlb_scale,
mtop, box, ddbox, ir, dd,
cellsize_limit, cutoff_dd,
bInterCGBondeds,
dd->nc);
}
else
{
limit = 0;
}
/* Communicate the information set by the master to all nodes */
gmx_bcast(sizeof(dd->nc), dd->nc, cr);
if (EEL_PME(ir->coulombtype))
{
gmx_bcast(sizeof(ir->nkx), &ir->nkx, cr);
gmx_bcast(sizeof(ir->nky), &ir->nky, cr);
gmx_bcast(sizeof(cr->npmenodes), &cr->npmenodes, cr);
}
else
{
cr->npmenodes = 0;
}
return limit;
}
real dd_choose_grid(FILE *fplog,
t_commrec *cr,gmx_domdec_t *dd,t_inputrec *ir,
gmx_mtop_t *mtop,matrix box,gmx_ddbox_t *ddbox,
gmx_bool bDynLoadBal,real dlb_scale,
real cellsize_limit,real cutoff_dd,
gmx_bool bInterCGBondeds,gmx_bool bInterCGMultiBody)
{
int npme,nkx,nky;
int ldiv;
real limit;
if (MASTER(cr))
{
if (cr->nnodes > 12)
{
ldiv = largest_divisor(cr->nnodes);
/* Check if the largest divisor is more than nnodes^2/3 */
if (ldiv*ldiv*ldiv > cr->nnodes*cr->nnodes)
{
gmx_fatal(FARGS,"The number of nodes you selected (%d) contains a large prime factor %d. In most cases this will lead to bad performance. Choose a number with smaller prime factors or set the decomposition (option -dd) manually.",
cr->nnodes,ldiv);
}
}
if (EEL_PME(ir->coulombtype))
{
if (cr->npmenodes >= 0)
{
if (cr->nnodes <= 2 && cr->npmenodes > 0)
{
gmx_fatal(FARGS,
"Can not have separate PME nodes with 2 or less nodes");
}
}
else
{
if (cr->nnodes <= 10)
{
cr->npmenodes = 0;
}
else
{
cr->npmenodes = guess_npme(fplog,mtop,ir,box,cr->nnodes);
}
}
if (fplog)
{
fprintf(fplog,"Using %d separate PME nodes\n",cr->npmenodes);
}
}
else
{
if (cr->npmenodes < 0)
{
cr->npmenodes = 0;
}
}
limit = optimize_ncells(fplog,cr->nnodes,cr->npmenodes,
bDynLoadBal,dlb_scale,
mtop,box,ddbox,ir,dd,
cellsize_limit,cutoff_dd,
bInterCGBondeds,bInterCGMultiBody,
dd->nc);
}
else
{
limit = 0;
}
/* Communicate the information set by the master to all nodes */
gmx_bcast(sizeof(dd->nc),dd->nc,cr);
if (EEL_PME(ir->coulombtype))
{
gmx_bcast(sizeof(ir->nkx),&ir->nkx,cr);
gmx_bcast(sizeof(ir->nky),&ir->nky,cr);
gmx_bcast(sizeof(cr->npmenodes),&cr->npmenodes,cr);
}
else
{
cr->npmenodes = 0;
}
return limit;
}
