/* Parameters and setting for one PP-PME setup */
typedef struct {
- real rcut; /* Coulomb cut-off */
+ real rcut_coulomb; /* Coulomb cut-off */
real rlist; /* pair-list cut-off */
+ real rlistlong; /* LR pair-list cut-off */
+ int nstcalclr; /* frequency of evaluating long-range forces for group scheme */
real spacing; /* (largest) PME grid spacing */
ivec grid; /* the PME grid dimensions */
real grid_efficiency; /* ineffiency factor for non-uniform grids <= 1 */
int nstage; /* the current maximum number of stages */
real cut_spacing; /* the minimum cutoff / PME grid spacing ratio */
- real rbuf; /* the pairlist buffer size */
+ real rcut_vdw; /* Vdw cutoff (does not change) */
+ real rcut_coulomb_start; /* Initial electrostatics cutoff */
+ int nstcalclr_start; /* Initial electrostatics cutoff */
+ real rbuf_coulomb; /* the pairlist buffer size */
+ real rbuf_vdw; /* the 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 */
int start; /* start of setup range to consider in stage>0 */
int end; /* end of setup range to consider in stage>0 */
int elimited; /* was the balancing limited, uses enum above */
+ int cutoff_scheme; /* Verlet or group cut-offs */
int stage; /* the current stage */
};
/* Any number of stages >= 2 is supported */
pme_lb->nstage = 2;
- pme_lb->rbuf = ic->rlist - ic->rcoulomb;
+ pme_lb->cutoff_scheme = ir->cutoff_scheme;
+
+ if(pme_lb->cutoff_scheme == ecutsVERLET)
+ {
+ pme_lb->rbuf_coulomb = ic->rlist - ic->rcoulomb;
+ pme_lb->rbuf_vdw = pme_lb->rbuf_coulomb;
+ }
+ else
+ {
+ if(ic->rcoulomb > ic->rlist)
+ {
+ pme_lb->rbuf_coulomb = ic->rlistlong - ic->rcoulomb;
+ }
+ else
+ {
+ pme_lb->rbuf_coulomb = ic->rlist - ic->rcoulomb;
+ }
+ if(ic->rvdw > ic->rlist)
+ {
+ pme_lb->rbuf_vdw = ic->rlistlong - ic->rvdw;
+ }
+ else
+ {
+ pme_lb->rbuf_vdw = ic->rlist - ic->rvdw;
+ }
+ }
copy_mat(box,pme_lb->box_start);
if (ir->ePBC==epbcXY && ir->nwall==2)
pme_lb->n = 1;
snew(pme_lb->setup,pme_lb->n);
+ pme_lb->rcut_vdw = ic->rvdw;
+ pme_lb->rcut_coulomb_start = ir->rcoulomb;
+ pme_lb->nstcalclr_start = ir->nstcalclr;
+
pme_lb->cur = 0;
- pme_lb->setup[0].rcut = ic->rcoulomb;
- pme_lb->setup[0].rlist = ic->rlist;
- pme_lb->setup[0].grid[XX] = ir->nkx;
- pme_lb->setup[0].grid[YY] = ir->nky;
- pme_lb->setup[0].grid[ZZ] = ir->nkz;
- pme_lb->setup[0].ewaldcoeff = ic->ewaldcoeff;
+ pme_lb->setup[0].rcut_coulomb = ic->rcoulomb;
+ pme_lb->setup[0].rlist = ic->rlist;
+ pme_lb->setup[0].rlistlong = ic->rlistlong;
+ pme_lb->setup[0].nstcalclr = ir->nstcalclr;
+ pme_lb->setup[0].grid[XX] = ir->nkx;
+ pme_lb->setup[0].grid[YY] = ir->nky;
+ pme_lb->setup[0].grid[ZZ] = ir->nkz;
+ pme_lb->setup[0].ewaldcoeff = ic->ewaldcoeff;
pme_lb->setup[0].pmedata = pmedata;
{
pme_setup_t *set;
real fac,sp;
+ real tmpr_coulomb,tmpr_vdw;
int d;
/* Try to add a new setup with next larger cut-off to the list */
}
while (sp <= 1.001*pme_lb->setup[pme_lb->cur].spacing);
- set->rcut = pme_lb->cut_spacing*sp;
- set->rlist = set->rcut + pme_lb->rbuf;
- set->spacing = sp;
+ set->rcut_coulomb = pme_lb->cut_spacing*sp;
+
+ if(pme_lb->cutoff_scheme == ecutsVERLET)
+ {
+ set->rlist = set->rcut_coulomb + pme_lb->rbuf_coulomb;
+ /* We dont use LR lists with Verlet, but this avoids if-statements in further checks */
+ set->rlistlong = set->rlist;
+ }
+ else
+ {
+ tmpr_coulomb = set->rcut_coulomb + pme_lb->rbuf_coulomb;
+ tmpr_vdw = pme_lb->rcut_vdw + pme_lb->rbuf_vdw;
+ set->rlist = min(tmpr_coulomb,tmpr_vdw);
+ set->rlistlong = max(tmpr_coulomb,tmpr_vdw);
+
+ /* Set the long-range update frequency */
+ if(set->rlist == set->rlistlong)
+ {
+ /* No long-range interactions if the short-/long-range cutoffs are identical */
+ set->nstcalclr = 0;
+ }
+ else if(pme_lb->nstcalclr_start==0 || pme_lb->nstcalclr_start==1)
+ {
+ /* We were not doing long-range before, but now we are since rlist!=rlistlong */
+ set->nstcalclr = 1;
+ }
+ else
+ {
+ /* We were already doing long-range interactions from the start */
+ if(pme_lb->rcut_vdw > pme_lb->rcut_coulomb_start)
+ {
+ /* We were originally doing long-range VdW-only interactions.
+ * If rvdw is still longer than rcoulomb we keep the original nstcalclr,
+ * but if the coulomb cutoff has become longer we should update the long-range
+ * part every step.
+ */
+ set->nstcalclr = (tmpr_vdw > tmpr_coulomb) ? pme_lb->nstcalclr_start : 1;
+ }
+ else
+ {
+ /* We were not doing any long-range interaction from the start,
+ * since it is not possible to do twin-range coulomb for the PME interaction.
+ */
+ set->nstcalclr = 1;
+ }
+ }
+ }
+
+ 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++)
}
/* The Ewald coefficient is inversly proportional to the cut-off */
set->ewaldcoeff =
- pme_lb->setup[0].ewaldcoeff*pme_lb->setup[0].rcut/set->rcut;
+ pme_lb->setup[0].ewaldcoeff*pme_lb->setup[0].rcut_coulomb/set->rcut_coulomb;
set->count = 0;
set->cycles = 0;
if (debug)
{
- fprintf(debug,"PME loadbal: grid %d %d %d, cutoff %f\n",
- set->grid[XX],set->grid[YY],set->grid[ZZ],set->rcut);
+ fprintf(debug,"PME loadbal: grid %d %d %d, coulomb cutoff %f\n",
+ set->grid[XX],set->grid[YY],set->grid[ZZ],set->rcut_coulomb);
}
-
return TRUE;
}
double cycles)
{
char buf[STRLEN],buft[STRLEN];
-
+
if (cycles >= 0)
{
sprintf(buft,": %.1f M-cycles",cycles*1e-6);
{
buft[0] = '\0';
}
- sprintf(buf,"%-11s%10s pme grid %d %d %d, cutoff %.3f%s",
+ sprintf(buf,"%-11s%10s pme grid %d %d %d, coulomb cutoff %.3f%s",
pre,
- desc,set->grid[XX],set->grid[YY],set->grid[ZZ],set->rcut,
+ desc,set->grid[XX],set->grid[YY],set->grid[ZZ],set->rcut_coulomb,
buft);
if (fp_err != NULL)
{
{
char buf[STRLEN],sbuf[22];
- sprintf(buf,"step %4s: the %s limited the PME load balancing to a cut-off of %.3f",
+ sprintf(buf,"step %4s: the %s limited the PME load balancing to a coulomb cut-off of %.3f",
gmx_step_str(step,sbuf),
pmelblim_str[pme_lb->elimited],
- pme_lb->setup[pme_loadbal_end(pme_lb)-1].rcut);
+ pme_lb->setup[pme_loadbal_end(pme_lb)-1].rcut_coulomb);
if (fp_err != NULL)
{
fprintf(fp_err,"\r%s\n",buf);
pme_setup_t *set;
double cycles_fast;
char buf[STRLEN],sbuf[22];
+ real rtab;
+ gmx_bool bUsesSimpleTables = TRUE;
if (pme_lb->stage == pme_lb->nstage)
{
}
set = &pme_lb->setup[pme_lb->cur];
-
set->count++;
+
+ rtab = ir->rlistlong + ir->tabext;
+
if (set->count % 2 == 1)
{
/* Skip the first cycle, because the first step after a switch
/* Find the next setup */
OK = pme_loadbal_increase_cutoff(pme_lb,ir->pme_order);
}
-
+
if (OK && ir->ePBC != epbcNONE)
{
- OK = (sqr(pme_lb->setup[pme_lb->cur+1].rlist)
+ OK = (sqr(pme_lb->setup[pme_lb->cur+1].rlistlong)
<= 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].rlistlong);
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].rlistlong);
if (!OK)
{
/* Failsafe solution */
set = &pme_lb->setup[pme_lb->cur];
- ic->rcoulomb = set->rcut;
+ ic->rcoulomb = set->rcut_coulomb;
ic->rlist = set->rlist;
+ ic->rlistlong = set->rlistlong;
+ ir->nstcalclr = set->nstcalclr;
ic->ewaldcoeff = set->ewaldcoeff;
- if (nbv->grp[0].kernel_type == nbk8x8x8_CUDA)
+ bUsesSimpleTables = uses_simple_tables(ir->cutoff_scheme, nbv, 0);
+ if (pme_lb->cutoff_scheme == ecutsVERLET && nbv->grp[0].kernel_type == nbk8x8x8_CUDA)
{
nbnxn_cuda_pme_loadbal_update_param(nbv->cu_nbv,ic);
}
else
{
- init_interaction_const_tables(NULL,ic,nbv->grp[0].kernel_type);
+ init_interaction_const_tables(NULL,ic,bUsesSimpleTables,
+ rtab);
}
- if (nbv->ngrp > 1)
+ if (pme_lb->cutoff_scheme == ecutsVERLET && nbv->ngrp > 1)
{
- init_interaction_const_tables(NULL,ic,nbv->grp[1].kernel_type);
+ init_interaction_const_tables(NULL,ic,bUsesSimpleTables,
+ rtab);
}
if (cr->duty & DUTY_PME)
fprintf(fplog,
" %-7s %6.3f nm %6.3f nm %3d %3d %3d %5.3f nm %5.3f nm\n",
name,
- setup->rcut,setup->rlist,
+ setup->rcut_coulomb,setup->rlist,
setup->grid[XX],setup->grid[YY],setup->grid[ZZ],
setup->spacing,1/setup->ewaldcoeff);
}
{
double pp_ratio,grid_ratio;
- pp_ratio = pow(pme_lb->setup[pme_lb->cur].rlist/pme_lb->setup[0].rlist,3.0);
+ pp_ratio = pow(pme_lb->setup[pme_lb->cur].rlist/pme_lb->setup[0].rlistlong,3.0);
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