#include "gromacs/math/functions.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdlib/forcerec.h"
+#include "gromacs/mdlib/nb_verlet.h"
#include "gromacs/mdlib/nbnxn_gpu_data_mgmt.h"
+#include "gromacs/mdlib/nbnxn_pairlist.h"
#include "gromacs/mdlib/sim_util.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/inputrec.h"
/*! \brief Parameters and settings for one PP-PME setup */
struct pme_setup_t {
real rcut_coulomb; /**< Coulomb cut-off */
- real rlist; /**< pair-list cut-off */
+ real rlistOuter; /**< cut-off for the outer pair-list */
+ real rlistInner; /**< cut-off for the inner pair-list */
real spacing; /**< (largest) PME grid spacing */
ivec grid; /**< the PME grid dimensions */
real grid_efficiency; /**< ineffiency factor for non-uniform grids <= 1 */
real cut_spacing; /**< the minimum cutoff / PME grid spacing ratio */
real rcut_vdw; /**< Vdw cutoff (does not change) */
real rcut_coulomb_start; /**< Initial electrostatics cutoff */
- real rbuf_coulomb; /**< the pairlist buffer size */
- real rbuf_vdw; /**< the pairlist buffer size */
+ real rbufOuter_coulomb; /**< the outer pairlist buffer size */
+ real rbufOuter_vdw; /**< the outer pairlist buffer size */
+ real rbufInner_coulomb; /**< the inner pairlist buffer size */
+ real rbufInner_vdw; /**< the inner pairlist buffer size */
matrix box_start; /**< the initial simulation box */
int n; /**< the count of setup as well as the allocation size */
pme_setup_t *setup; /**< the PME+cutoff setups */
const t_inputrec *ir,
matrix box,
const interaction_const_t *ic,
+ const NbnxnListParameters *listParams,
gmx_pme_t *pmedata,
gmx_bool bUseGPU,
gmx_bool *bPrinting)
snew(pme_lb, 1);
- pme_lb->bSepPMERanks = !(cr->duty & DUTY_PME);
+ pme_lb->bSepPMERanks = !(cr->duty & DUTY_PME);
/* Initially we turn on balancing directly on based on PP/PME imbalance */
- pme_lb->bTriggerOnDLB = FALSE;
+ pme_lb->bTriggerOnDLB = FALSE;
/* Any number of stages >= 2 is supported */
- pme_lb->nstage = 2;
+ pme_lb->nstage = 2;
- pme_lb->cutoff_scheme = ir->cutoff_scheme;
+ pme_lb->cutoff_scheme = ir->cutoff_scheme;
- pme_lb->rbuf_coulomb = ic->rlist - ic->rcoulomb;
- pme_lb->rbuf_vdw = ic->rlist - ic->rvdw;
+ pme_lb->rbufOuter_coulomb = listParams->rlistOuter - ic->rcoulomb;
+ pme_lb->rbufOuter_vdw = listParams->rlistOuter - ic->rvdw;
+ pme_lb->rbufInner_coulomb = listParams->rlistInner - ic->rcoulomb;
+ pme_lb->rbufInner_vdw = listParams->rlistInner - ic->rvdw;
copy_mat(box, pme_lb->box_start);
if (ir->ePBC == epbcXY && ir->nwall == 2)
pme_lb->cur = 0;
pme_lb->setup[0].rcut_coulomb = ic->rcoulomb;
- pme_lb->setup[0].rlist = ic->rlist;
+ pme_lb->setup[0].rlistOuter = listParams->rlistOuter;
+ pme_lb->setup[0].rlistInner = listParams->rlistInner;
pme_lb->setup[0].grid[XX] = ir->nkx;
pme_lb->setup[0].grid[YY] = ir->nky;
pme_lb->setup[0].grid[ZZ] = ir->nkz;
if (pme_lb->cutoff_scheme == ecutsVERLET)
{
/* Never decrease the Coulomb and VdW list buffers */
- set->rlist = std::max(set->rcut_coulomb + pme_lb->rbuf_coulomb,
- pme_lb->rcut_vdw + pme_lb->rbuf_vdw);
+ set->rlistOuter = std::max(set->rcut_coulomb + pme_lb->rbufOuter_coulomb,
+ pme_lb->rcut_vdw + pme_lb->rbufOuter_vdw);
+ set->rlistInner = std::max(set->rcut_coulomb + pme_lb->rbufInner_coulomb,
+ pme_lb->rcut_vdw + pme_lb->rbufInner_vdw);
}
else
{
- tmpr_coulomb = set->rcut_coulomb + pme_lb->rbuf_coulomb;
- tmpr_vdw = pme_lb->rcut_vdw + pme_lb->rbuf_vdw;
- set->rlist = std::min(tmpr_coulomb, tmpr_vdw);
+ tmpr_coulomb = set->rcut_coulomb + pme_lb->rbufOuter_coulomb;
+ tmpr_vdw = pme_lb->rcut_vdw + pme_lb->rbufOuter_vdw;
+ set->rlistOuter = std::min(tmpr_coulomb, tmpr_vdw);
+ set->rlistInner = set->rlistOuter;
}
- set->spacing = sp;
+ set->spacing = sp;
/* The grid efficiency is the size wrt a grid with uniform x/y/z spacing */
set->grid_efficiency = 1;
for (d = 0; d < DIM; d++)
* better overal performance can be obtained with a slightly
* shorter cut-off and better DD load balancing.
*/
- set_dd_dlb_max_cutoff(cr, pme_lb->setup[pme_lb->fastest].rlist);
+ set_dd_dlb_max_cutoff(cr, pme_lb->setup[pme_lb->fastest].rlistOuter);
}
}
cycles_fast = pme_lb->setup[pme_lb->fastest].cycles;
if (OK && ir->ePBC != epbcNONE)
{
- OK = (gmx::square(pme_lb->setup[pme_lb->cur+1].rlist)
+ OK = (gmx::square(pme_lb->setup[pme_lb->cur+1].rlistOuter)
<= max_cutoff2(ir->ePBC, state->box));
if (!OK)
{
if (DOMAINDECOMP(cr))
{
OK = change_dd_cutoff(cr, state, ir,
- pme_lb->setup[pme_lb->cur].rlist);
+ pme_lb->setup[pme_lb->cur].rlistOuter);
if (!OK)
{
/* Failed: do not use this setup */
if (DOMAINDECOMP(cr) && pme_lb->stage > 0)
{
- OK = change_dd_cutoff(cr, state, ir, pme_lb->setup[pme_lb->cur].rlist);
+ OK = change_dd_cutoff(cr, state, ir, pme_lb->setup[pme_lb->cur].rlistOuter);
if (!OK)
{
/* For some reason the chosen cut-off is incompatible with DD.
set = &pme_lb->setup[pme_lb->cur];
- ic->rcoulomb = set->rcut_coulomb;
- ic->rlist = set->rlist;
- ic->ewaldcoeff_q = set->ewaldcoeff_q;
+ NbnxnListParameters *listParams = nbv->listParams.get();
+
+ ic->rcoulomb = set->rcut_coulomb;
+ listParams->rlistOuter = set->rlistOuter;
+ listParams->rlistInner = set->rlistInner;
+ ic->ewaldcoeff_q = set->ewaldcoeff_q;
/* TODO: centralize the code that sets the potentials shifts */
if (ic->coulomb_modifier == eintmodPOTSHIFT)
{
/* We always re-initialize the tables whether they are used or not */
init_interaction_const_tables(nullptr, ic, rtab);
- nbnxn_gpu_pme_loadbal_update_param(nbv, ic);
+ nbnxn_gpu_pme_loadbal_update_param(nbv, ic, listParams);
/* With tMPI + GPUs some ranks may be sharing GPU(s) and therefore
* also sharing texture references. To keep the code simple, we don't
* This also ensures that we won't disable the currently
* optimal setting during a second round of PME balancing.
*/
- set_dd_dlb_max_cutoff(cr, fr->ic->rlist);
+ set_dd_dlb_max_cutoff(cr, fr->nbv->listParams->rlistOuter);
}
}
/* Update constants in forcerec/inputrec to keep them in sync with fr->ic */
fr->ewaldcoeff_q = fr->ic->ewaldcoeff_q;
fr->ewaldcoeff_lj = fr->ic->ewaldcoeff_lj;
- fr->rlist = fr->ic->rlist;
+ fr->rlist = fr->nbv->listParams->rlistOuter;
fr->rcoulomb = fr->ic->rcoulomb;
fr->rvdw = fr->ic->rvdw;
fprintf(fplog,
" %-7s %6.3f nm %6.3f nm %3d %3d %3d %5.3f nm %5.3f nm\n",
name,
- setup->rcut_coulomb, setup->rlist,
+ setup->rcut_coulomb, setup->rlistInner,
setup->grid[XX], setup->grid[YY], setup->grid[ZZ],
setup->spacing, 1/setup->ewaldcoeff_q);
}
double pp_ratio, grid_ratio;
real pp_ratio_temporary;
- pp_ratio_temporary = pme_lb->setup[pme_lb->cur].rlist / pme_lb->setup[0].rlist;
+ pp_ratio_temporary = pme_lb->setup[pme_lb->cur].rlistInner / pme_lb->setup[0].rlistInner;
pp_ratio = gmx::power3(pp_ratio_temporary);
grid_ratio = pme_grid_points(&pme_lb->setup[pme_lb->cur])/
(double)pme_grid_points(&pme_lb->setup[0]);
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff