/*! \brief Print all load-balancing settings */
static void print_pme_loadbal_settings(pme_load_balancing_t *pme_lb,
t_commrec *cr,
FILE *fplog,
gmx_bool bNonBondedOnGPU)
{
double pp_ratio, grid_ratio;
real pp_ratio_temporary;
pp_ratio_temporary = pme_loadbal_rlist(&pme_lb->setup[pme_lb->cur])/pme_loadbal_rlist(&pme_lb->setup[0]);
pp_ratio = std::pow(static_cast<double>(pp_ratio_temporary), 3.0);
grid_ratio = pme_grid_points(&pme_lb->setup[pme_lb->cur])/
(double)pme_grid_points(&pme_lb->setup[0]);
fprintf(fplog, "\n");
fprintf(fplog, " P P - P M E L O A D B A L A N C I N G\n");
fprintf(fplog, "\n");
/* Here we only warn when the optimal setting is the last one */
if (pme_lb->elimited != epmelblimNO &&
pme_lb->cur == pme_loadbal_end(pme_lb)-1)
{
fprintf(fplog, " NOTE: The PP/PME load balancing was limited by the %s,\n",
pmelblim_str[pme_lb->elimited]);
fprintf(fplog, " you might not have reached a good load balance.\n");
if (pme_lb->elimited == epmelblimDD)
{
fprintf(fplog, " Try different mdrun -dd settings or lower the -dds value.\n");
}
fprintf(fplog, "\n");
}
fprintf(fplog, " PP/PME load balancing changed the cut-off and PME settings:\n");
fprintf(fplog, " particle-particle PME\n");
fprintf(fplog, " rcoulomb rlist grid spacing 1/beta\n");
print_pme_loadbal_setting(fplog, "initial", &pme_lb->setup[0]);
print_pme_loadbal_setting(fplog, "final", &pme_lb->setup[pme_lb->cur]);
fprintf(fplog, " cost-ratio %4.2f %4.2f\n",
pp_ratio, grid_ratio);
fprintf(fplog, " (note that these numbers concern only part of the total PP and PME load)\n");
if (pp_ratio > 1.5 && !bNonBondedOnGPU)
{
md_print_warn(cr, fplog,
"NOTE: PME load balancing increased the non-bonded workload by more than 50%%.\n"
" For better performance, use (more) PME ranks (mdrun -npme),\n"
" or if you are beyond the scaling limit, use fewer total ranks (or nodes).\n");
}
else
{
fprintf(fplog, "\n");
}
}
static void print_pme_loadbal_setting(FILE *fplog,
char *name,
const pme_setup_t *setup)
{
fprintf(fplog,
" %-7s %6.3f nm %6.3f nm %3d %3d %3d %5.3f nm %5.3f nm\n",
name,
setup->rcut_coulomb, pme_loadbal_rlist(setup),
setup->grid[XX], setup->grid[YY], setup->grid[ZZ],
setup->spacing, 1/setup->ewaldcoeff_q);
}
