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37 * \brief Implements DD cell-size related functions.
39 * \author Berk Hess <hess@kth.se>
40 * \author Roland Schulz <roland.schulz@intel.com>
41 * \ingroup module_domdec
46 #include "cellsizes.h"
50 #include "gromacs/gmxlib/network.h"
51 #include "gromacs/math/vec.h"
52 #include "gromacs/mdtypes/commrec.h"
53 #include "gromacs/utility/cstringutil.h"
54 #include "gromacs/utility/fatalerror.h"
56 #include "atomdistribution.h"
57 #include "domdec_internal.h"
60 static void set_pme_maxshift(gmx_domdec_t *dd, gmx_ddpme_t *ddpme,
61 gmx_bool bUniform, const gmx_ddbox_t *ddbox,
64 gmx_domdec_comm_t *comm;
67 real range, pme_boundary;
71 nc = dd->nc[ddpme->dim];
74 if (!ddpme->dim_match)
76 /* PP decomposition is not along dim: the worst situation */
79 else if (ns <= 3 || (bUniform && ns == nc))
81 /* The optimal situation */
86 /* We need to check for all pme nodes which nodes they
87 * could possibly need to communicate with.
91 /* Allow for atoms to be maximally 2/3 times the cut-off
92 * out of their DD cell. This is a reasonable balance between
93 * between performance and support for most charge-group/cut-off
96 range = 2.0/3.0*comm->systemInfo.cutoff/ddbox->box_size[ddpme->dim];
97 /* Avoid extra communication when we are exactly at a boundary */
101 for (s = 0; s < ns; s++)
103 /* PME slab s spreads atoms between box frac. s/ns and (s+1)/ns */
104 pme_boundary = static_cast<real>(s)/ns;
105 while (sh + 1 < ns &&
106 ((s - (sh + 1) >= 0 &&
107 cellFrac[xmax[s - (sh + 1) ] + 1] + range > pme_boundary) ||
109 cellFrac[xmax[s - (sh + 1) + ns] + 1] - 1 + range > pme_boundary)))
113 pme_boundary = static_cast<real>(s+1)/ns;
114 while (sh + 1 < ns &&
115 ((s + (sh + 1) < ns &&
116 cellFrac[xmin[s + (sh + 1) ] ] - range < pme_boundary) ||
117 (s + (sh + 1) >= ns &&
118 cellFrac[xmin[s +(sh + 1) - ns] ] + 1 - range < pme_boundary)))
125 ddpme->maxshift = sh;
129 fprintf(debug, "PME slab communication range for dim %d is %d\n",
130 ddpme->dim, ddpme->maxshift);
134 static void check_box_size(const gmx_domdec_t *dd,
135 const gmx_ddbox_t *ddbox)
139 for (d = 0; d < dd->ndim; d++)
142 if (dim < ddbox->nboundeddim &&
143 ddbox->box_size[dim]*ddbox->skew_fac[dim] <
144 dd->nc[dim]*dd->comm->cellsize_limit*DD_CELL_MARGIN)
146 gmx_fatal(FARGS, "The %c-size of the box (%f) times the triclinic skew factor (%f) is smaller than the number of DD cells (%d) times the smallest allowed cell size (%f)\n",
147 dim2char(dim), ddbox->box_size[dim], ddbox->skew_fac[dim],
148 dd->nc[dim], dd->comm->cellsize_limit);
153 real grid_jump_limit(const gmx_domdec_comm_t *comm,
157 real grid_jump_limit;
159 /* The distance between the boundaries of cells at distance
160 * x+-1,y+-1 or y+-1,z+-1 is limited by the cut-off restrictions
161 * and by the fact that cells should not be shifted by more than
162 * half their size, such that cg's only shift by one cell
163 * at redecomposition.
165 grid_jump_limit = comm->cellsize_limit;
166 if (!comm->bVacDLBNoLimit)
168 if (comm->bPMELoadBalDLBLimits)
170 cutoff = std::max(cutoff, comm->PMELoadBal_max_cutoff);
172 grid_jump_limit = std::max(grid_jump_limit,
173 cutoff/comm->cd[dim_ind].numPulses());
176 return grid_jump_limit;
179 /* This function should be used for moving the domain boudaries during DLB,
180 * for obtaining the minimum cell size. It checks the initially set limit
181 * comm->cellsize_min, for bonded and initial non-bonded cut-offs,
182 * and, possibly, a longer cut-off limit set for PME load balancing.
184 static real cellsize_min_dlb(gmx_domdec_comm_t *comm, int dim_ind, int dim)
188 cellsize_min = comm->cellsize_min[dim];
190 if (!comm->bVacDLBNoLimit)
192 /* The cut-off might have changed, e.g. by PME load balacning,
193 * from the value used to set comm->cellsize_min, so check it.
195 cellsize_min = std::max(cellsize_min, comm->systemInfo.cutoff/comm->cd[dim_ind].np_dlb);
197 if (comm->bPMELoadBalDLBLimits)
199 /* Check for the cut-off limit set by the PME load balancing */
200 cellsize_min = std::max(cellsize_min, comm->PMELoadBal_max_cutoff/comm->cd[dim_ind].np_dlb);
207 /* Set the domain boundaries. Use for static (or no) load balancing,
208 * and also for the starting state for dynamic load balancing.
209 * setmode determine if and where the boundaries are stored, use enum above.
210 * Returns the number communication pulses in npulse.
212 gmx::ArrayRef < const std::vector < real>>
213 set_dd_cell_sizes_slb(gmx_domdec_t *dd, const gmx_ddbox_t *ddbox,
214 int setmode, ivec npulse)
216 gmx_domdec_comm_t *comm = dd->comm;
218 gmx::ArrayRef < std::vector < real>> cell_x_master;
219 if (setmode == setcellsizeslbMASTER)
221 cell_x_master = dd->ma->cellSizesBuffer;
225 for (int d = 0; d < DIM; d++)
227 cellsize_min[d] = ddbox->box_size[d]*ddbox->skew_fac[d];
229 if (dd->nc[d] == 1 || comm->slb_frac[d] == nullptr)
232 real cell_dx = ddbox->box_size[d]/dd->nc[d];
235 case setcellsizeslbMASTER:
236 for (int j = 0; j < dd->nc[d]+1; j++)
238 cell_x_master[d][j] = ddbox->box0[d] + j*cell_dx;
241 case setcellsizeslbLOCAL:
242 comm->cell_x0[d] = ddbox->box0[d] + (dd->ci[d] )*cell_dx;
243 comm->cell_x1[d] = ddbox->box0[d] + (dd->ci[d]+1)*cell_dx;
248 real cellsize = cell_dx*ddbox->skew_fac[d];
249 while (cellsize*npulse[d] < comm->systemInfo.cutoff)
253 cellsize_min[d] = cellsize;
257 /* Statically load balanced grid */
258 /* Also when we are not doing a master distribution we determine
259 * all cell borders in a loop to obtain identical values
260 * to the master distribution case and to determine npulse.
262 gmx::ArrayRef<real> cell_x;
263 std::vector<real> cell_x_buffer;
264 if (setmode == setcellsizeslbMASTER)
266 cell_x = cell_x_master[d];
270 cell_x_buffer.resize(dd->nc[d] + 1);
271 cell_x = cell_x_buffer;
273 cell_x[0] = ddbox->box0[d];
274 for (int j = 0; j < dd->nc[d]; j++)
276 real cell_dx = ddbox->box_size[d]*comm->slb_frac[d][j];
277 cell_x[j+1] = cell_x[j] + cell_dx;
278 real cellsize = cell_dx*ddbox->skew_fac[d];
279 while (cellsize*npulse[d] < comm->systemInfo.cutoff &&
280 npulse[d] < dd->nc[d]-1)
284 cellsize_min[d] = std::min(cellsize_min[d], cellsize);
286 if (setmode == setcellsizeslbLOCAL)
288 comm->cell_x0[d] = cell_x[dd->ci[d]];
289 comm->cell_x1[d] = cell_x[dd->ci[d]+1];
292 /* The following limitation is to avoid that a cell would receive
293 * some of its own home charge groups back over the periodic boundary.
294 * Double charge groups cause trouble with the global indices.
296 if (d < ddbox->npbcdim &&
297 dd->nc[d] > 1 && npulse[d] >= dd->nc[d])
299 char error_string[STRLEN];
301 sprintf(error_string,
302 "The box size in direction %c (%f) times the triclinic skew factor (%f) is too small for a cut-off of %f with %d domain decomposition cells, use 1 or more than %d %s or increase the box size in this direction",
303 dim2char(d), ddbox->box_size[d], ddbox->skew_fac[d],
304 comm->systemInfo.cutoff,
305 dd->nc[d], dd->nc[d],
306 dd->nnodes > dd->nc[d] ? "cells" : "ranks");
308 if (setmode == setcellsizeslbLOCAL)
310 gmx_fatal_collective(FARGS, dd->mpi_comm_all, DDMASTER(dd),
315 gmx_fatal(FARGS, "%s", error_string);
322 copy_rvec(cellsize_min, comm->cellsize_min);
325 DDRankSetup &ddRankSetup = comm->ddRankSetup;
326 for (int d = 0; d < ddRankSetup.npmedecompdim; d++)
328 set_pme_maxshift(dd, &ddRankSetup.ddpme[d],
329 comm->slb_frac[dd->dim[d]] == nullptr, ddbox,
330 ddRankSetup.ddpme[d].slb_dim_f);
333 return cell_x_master;
337 static void dd_cell_sizes_dlb_root_enforce_limits(gmx_domdec_t *dd,
338 int d, int dim, RowMaster *rowMaster,
339 const gmx_ddbox_t *ddbox,
340 gmx_bool bUniform, int64_t step, real cellsize_limit_f, int range[])
342 gmx_domdec_comm_t *comm;
343 real halfway, cellsize_limit_f_i, region_size;
344 gmx_bool bLastHi = FALSE;
345 int nrange[] = {range[0], range[1]};
347 region_size = rowMaster->cellFrac[range[1]] - rowMaster->cellFrac[range[0]];
349 GMX_ASSERT(region_size >= (range[1] - range[0])*cellsize_limit_f,
350 "The region should fit all cells at minimum size");
354 const int ncd = dd->nc[dim];
356 const bool dimHasPbc = (dim < ddbox->npbcdim);
358 gmx::ArrayRef<real> cell_size = rowMaster->buf_ncd;
362 fprintf(debug, "enforce_limits: %d %d\n", range[0], range[1]);
365 /* First we need to check if the scaling does not make cells
366 * smaller than the smallest allowed size.
367 * We need to do this iteratively, since if a cell is too small,
368 * it needs to be enlarged, which makes all the other cells smaller,
369 * which could in turn make another cell smaller than allowed.
371 for (int i = range[0]; i < range[1]; i++)
373 rowMaster->isCellMin[i] = false;
380 /* We need the total for normalization */
382 for (int i = range[0]; i < range[1]; i++)
384 if (!rowMaster->isCellMin[i])
389 /* This condition is ensured by the assertion at the end of the loop */
390 GMX_ASSERT(fac > 0, "We cannot have 0 size to work with");
391 fac = (region_size - nmin*cellsize_limit_f)/fac; /* substracting cells already set to cellsize_limit_f */
392 /* Determine the cell boundaries */
393 for (int i = range[0]; i < range[1]; i++)
395 if (!rowMaster->isCellMin[i])
398 if (!dimHasPbc && (i == 0 || i == dd->nc[dim] - 1))
400 cellsize_limit_f_i = 0;
404 cellsize_limit_f_i = cellsize_limit_f;
406 if (cell_size[i] < cellsize_limit_f_i)
408 rowMaster->isCellMin[i] = true;
409 cell_size[i] = cellsize_limit_f_i;
413 rowMaster->cellFrac[i + 1] = rowMaster->cellFrac[i] + cell_size[i];
416 /* This is ensured by the assertion at the beginning of this function */
417 GMX_ASSERT(nmin < range[1] - range[0], "We can not have all cells limited");
419 while (nmin > nmin_old);
421 const int i = range[1] - 1;
422 cell_size[i] = rowMaster->cellFrac[i + 1] - rowMaster->cellFrac[i];
423 /* For this check we should not use DD_CELL_MARGIN,
424 * but a slightly smaller factor,
425 * since rounding could get use below the limit.
428 cell_size[i] < cellsize_limit_f*DD_CELL_MARGIN2/DD_CELL_MARGIN)
431 gmx_fatal(FARGS, "step %s: the dynamic load balancing could not balance dimension %c: box size %f, triclinic skew factor %f, #cells %d, minimum cell size %f\n",
432 gmx_step_str(step, buf),
433 dim2char(dim), ddbox->box_size[dim], ddbox->skew_fac[dim],
434 ncd, comm->cellsize_min[dim]);
437 rowMaster->dlbIsLimited = (nmin > 0) || (range[0] > 0) || (range[1] < ncd);
441 /* Check if the boundary did not displace more than halfway
442 * each of the cells it bounds, as this could cause problems,
443 * especially when the differences between cell sizes are large.
444 * If changes are applied, they will not make cells smaller
445 * than the cut-off, as we check all the boundaries which
446 * might be affected by a change and if the old state was ok,
447 * the cells will at most be shrunk back to their old size.
449 for (int i = range[0]+1; i < range[1]; i++)
451 halfway = 0.5*(rowMaster->oldCellFrac[i] + rowMaster->oldCellFrac[i - 1]);
452 if (rowMaster->cellFrac[i] < halfway)
454 rowMaster->cellFrac[i] = halfway;
455 /* Check if the change also causes shifts of the next boundaries */
456 for (int j = i + 1; j < range[1]; j++)
458 if (rowMaster->cellFrac[j] < rowMaster->cellFrac[j - 1] + cellsize_limit_f)
460 rowMaster->cellFrac[j] = rowMaster->cellFrac[j - 1] + cellsize_limit_f;
464 halfway = 0.5*(rowMaster->oldCellFrac[i] + rowMaster->oldCellFrac[i + 1]);
465 if (rowMaster->cellFrac[i] > halfway)
467 rowMaster->cellFrac[i] = halfway;
468 /* Check if the change also causes shifts of the next boundaries */
469 for (int j = i - 1; j >= range[0] + 1; j--)
471 if (rowMaster->cellFrac[j] > rowMaster->cellFrac[j + 1] - cellsize_limit_f)
473 rowMaster->cellFrac[j] = rowMaster->cellFrac[j + 1] - cellsize_limit_f;
480 /* nrange is defined as [lower, upper) range for new call to enforce_limits */
481 /* find highest violation of LimLo (a) and the following violation of LimHi (thus the lowest following) (b)
482 * then call enforce_limits for (oldb,a), (a,b). In the next step: (b,nexta). oldb and nexta can be the boundaries.
483 * for a and b nrange is used */
486 /* Take care of the staggering of the cell boundaries */
489 for (int i = range[0]; i < range[1]; i++)
491 rowMaster->bounds[i].cellFracLowerMax = rowMaster->cellFrac[i];
492 rowMaster->bounds[i].cellFracUpperMin = rowMaster->cellFrac[i + 1];
497 for (int i = range[0] + 1; i < range[1]; i++)
499 const RowMaster::Bounds &bounds = rowMaster->bounds[i];
501 bool bLimLo = (rowMaster->cellFrac[i] < bounds.boundMin);
502 bool bLimHi = (rowMaster->cellFrac[i] > bounds.boundMax);
503 if (bLimLo && bLimHi)
505 /* Both limits violated, try the best we can */
506 /* For this case we split the original range (range) in two parts and care about the other limitiations in the next iteration. */
507 rowMaster->cellFrac[i] = 0.5*(bounds.boundMin + bounds.boundMax);
508 nrange[0] = range[0];
510 dd_cell_sizes_dlb_root_enforce_limits(dd, d, dim, rowMaster, ddbox, bUniform, step, cellsize_limit_f, nrange);
513 nrange[1] = range[1];
514 dd_cell_sizes_dlb_root_enforce_limits(dd, d, dim, rowMaster, ddbox, bUniform, step, cellsize_limit_f, nrange);
520 /* rowMaster->cellFrac[i] = rowMaster->boundMin[i]; */
521 nrange[1] = i; /* only store violation location. There could be a LimLo violation following with an higher index */
524 else if (bLimHi && !bLastHi)
527 if (nrange[1] < range[1]) /* found a LimLo before */
529 rowMaster->cellFrac[nrange[1]] = rowMaster->bounds[nrange[1]].boundMin;
530 dd_cell_sizes_dlb_root_enforce_limits(dd, d, dim, rowMaster, ddbox, bUniform, step, cellsize_limit_f, nrange);
531 nrange[0] = nrange[1];
533 rowMaster->cellFrac[i] = rowMaster->bounds[i].boundMax;
535 dd_cell_sizes_dlb_root_enforce_limits(dd, d, dim, rowMaster, ddbox, bUniform, step, cellsize_limit_f, nrange);
537 nrange[1] = range[1];
540 if (nrange[1] < range[1]) /* found last a LimLo */
542 rowMaster->cellFrac[nrange[1]] = rowMaster->bounds[nrange[1]].boundMin;
543 dd_cell_sizes_dlb_root_enforce_limits(dd, d, dim, rowMaster, ddbox, bUniform, step, cellsize_limit_f, nrange);
544 nrange[0] = nrange[1];
545 nrange[1] = range[1];
546 dd_cell_sizes_dlb_root_enforce_limits(dd, d, dim, rowMaster, ddbox, bUniform, step, cellsize_limit_f, nrange);
548 else if (nrange[0] > range[0]) /* found at least one LimHi */
550 dd_cell_sizes_dlb_root_enforce_limits(dd, d, dim, rowMaster, ddbox, bUniform, step, cellsize_limit_f, nrange);
557 static void set_dd_cell_sizes_dlb_root(gmx_domdec_t *dd,
558 int d, int dim, RowMaster *rowMaster,
559 const gmx_ddbox_t *ddbox,
560 gmx_bool bDynamicBox,
561 gmx_bool bUniform, int64_t step)
563 gmx_domdec_comm_t *comm = dd->comm;
564 constexpr real c_relax = 0.5;
565 int range[] = { 0, 0 };
567 /* Convert the maximum change from the input percentage to a fraction */
568 const real change_limit = comm->ddSettings.dlb_scale_lim*0.01;
570 const int ncd = dd->nc[dim];
572 const bool bPBC = (dim < ddbox->npbcdim);
574 gmx::ArrayRef<real> cell_size = rowMaster->buf_ncd;
576 /* Store the original boundaries */
577 for (int i = 0; i < ncd + 1; i++)
579 rowMaster->oldCellFrac[i] = rowMaster->cellFrac[i];
583 for (int i = 0; i < ncd; i++)
585 cell_size[i] = 1.0/ncd;
588 else if (dd_load_count(comm) > 0)
590 real load_aver = comm->load[d].sum_m/ncd;
594 for (int i = 0; i < ncd; i++)
596 /* Determine the relative imbalance of cell i */
597 load_i = comm->load[d].load[i*comm->load[d].nload+2];
598 real imbalance = (load_i - load_aver)/(load_aver > 0 ? load_aver : 1);
599 /* Determine the change of the cell size using underrelaxation */
600 change = -c_relax*imbalance;
601 change_max = std::max(change_max, std::max(change, -change));
603 /* Limit the amount of scaling.
604 * We need to use the same rescaling for all cells in one row,
605 * otherwise the load balancing might not converge.
608 if (change_max > change_limit)
610 sc *= change_limit/change_max;
612 for (int i = 0; i < ncd; i++)
614 /* Determine the relative imbalance of cell i */
615 load_i = comm->load[d].load[i*comm->load[d].nload+2];
616 real imbalance = (load_i - load_aver)/(load_aver > 0 ? load_aver : 1);
617 /* Determine the change of the cell size using underrelaxation */
618 change = -sc*imbalance;
619 cell_size[i] = (rowMaster->cellFrac[i + 1] - rowMaster->cellFrac[i])*(1 + change);
623 real cellsize_limit_f = cellsize_min_dlb(comm, d, dim)/ddbox->box_size[dim];
624 cellsize_limit_f *= DD_CELL_MARGIN;
625 real dist_min_f_hard = grid_jump_limit(comm, comm->systemInfo.cutoff, d)/ddbox->box_size[dim];
626 real dist_min_f = dist_min_f_hard * DD_CELL_MARGIN;
627 if (ddbox->tric_dir[dim])
629 cellsize_limit_f /= ddbox->skew_fac[dim];
630 dist_min_f /= ddbox->skew_fac[dim];
632 if (bDynamicBox && d > 0)
634 dist_min_f *= DD_PRES_SCALE_MARGIN;
636 if (d > 0 && !bUniform)
638 /* Make sure that the grid is not shifted too much */
639 for (int i = 1; i < ncd; i++)
641 const RowMaster::Bounds &boundsNeighbor = rowMaster->bounds[i - 1];
642 RowMaster::Bounds &bounds = rowMaster->bounds[i];
644 if (bounds.cellFracUpperMin - boundsNeighbor.cellFracLowerMax < 2 * dist_min_f_hard)
646 gmx_incons("Inconsistent DD boundary staggering limits!");
648 bounds.boundMin = boundsNeighbor.cellFracLowerMax + dist_min_f;
649 real space = rowMaster->cellFrac[i] - (boundsNeighbor.cellFracLowerMax + dist_min_f);
652 bounds.boundMin += 0.5*space;
654 bounds.boundMax = bounds.cellFracUpperMin - dist_min_f;
655 space = rowMaster->cellFrac[i] - (bounds.cellFracUpperMin - dist_min_f);
658 rowMaster->bounds[i].boundMax += 0.5*space;
663 "dim %d boundary %d %.3f < %.3f < %.3f < %.3f < %.3f\n",
665 boundsNeighbor.cellFracLowerMax + dist_min_f,
666 bounds.boundMin, rowMaster->cellFrac[i], bounds.boundMax,
667 bounds.cellFracUpperMin - dist_min_f);
672 rowMaster->cellFrac[0] = 0;
673 rowMaster->cellFrac[ncd] = 1;
674 dd_cell_sizes_dlb_root_enforce_limits(dd, d, dim, rowMaster, ddbox, bUniform, step, cellsize_limit_f, range);
677 /* After the checks above, the cells should obey the cut-off
678 * restrictions, but it does not hurt to check.
680 for (int i = 0; i < ncd; i++)
684 fprintf(debug, "Relative bounds dim %d cell %d: %f %f\n",
685 dim, i, rowMaster->cellFrac[i], rowMaster->cellFrac[i + 1]);
688 if ((bPBC || (i != 0 && i != dd->nc[dim]-1)) &&
689 rowMaster->cellFrac[i + 1] - rowMaster->cellFrac[i] <
690 cellsize_limit_f/DD_CELL_MARGIN)
694 "\nWARNING step %s: direction %c, cell %d too small: %f\n",
695 gmx_step_str(step, buf), dim2char(dim), i,
696 (rowMaster->cellFrac[i + 1] - rowMaster->cellFrac[i])
697 *ddbox->box_size[dim]*ddbox->skew_fac[dim]);
702 /* Store the cell boundaries of the lower dimensions at the end */
703 for (int d1 = 0; d1 < d; d1++)
705 rowMaster->cellFrac[pos++] = comm->cellsizesWithDlb[d1].fracLower;
706 rowMaster->cellFrac[pos++] = comm->cellsizesWithDlb[d1].fracUpper;
709 DDRankSetup &ddRankSetup = comm->ddRankSetup;
710 if (d < ddRankSetup.npmedecompdim)
712 /* The master determines the maximum shift for
713 * the coordinate communication between separate PME nodes.
715 set_pme_maxshift(dd, &ddRankSetup.ddpme[d], bUniform, ddbox, rowMaster->cellFrac.data());
717 rowMaster->cellFrac[pos++] = ddRankSetup.ddpme[0].maxshift;
720 rowMaster->cellFrac[pos++] = ddRankSetup.ddpme[1].maxshift;
724 static void relative_to_absolute_cell_bounds(gmx_domdec_t *dd,
725 const gmx_ddbox_t *ddbox,
728 gmx_domdec_comm_t *comm = dd->comm;
729 const DDCellsizesWithDlb &cellsizes = comm->cellsizesWithDlb[dimind];
731 /* Set the cell dimensions */
732 int dim = dd->dim[dimind];
733 comm->cell_x0[dim] = cellsizes.fracLower*ddbox->box_size[dim];
734 comm->cell_x1[dim] = cellsizes.fracUpper*ddbox->box_size[dim];
735 if (dim >= ddbox->nboundeddim)
737 comm->cell_x0[dim] += ddbox->box0[dim];
738 comm->cell_x1[dim] += ddbox->box0[dim];
742 static void distribute_dd_cell_sizes_dlb(gmx_domdec_t *dd,
744 gmx::ArrayRef<real> cellFracRow,
745 const gmx_ddbox_t *ddbox)
747 gmx_domdec_comm_t &comm = *dd->comm;
750 /* Each node would only need to know two fractions,
751 * but it is probably cheaper to broadcast the whole array.
753 MPI_Bcast(cellFracRow.data(), ddCellFractionBufferSize(dd, d)*sizeof(real), MPI_BYTE,
754 0, comm.mpi_comm_load[d]);
756 /* Copy the fractions for this dimension from the buffer */
757 comm.cellsizesWithDlb[d].fracLower = cellFracRow[dd->ci[dim] ];
758 comm.cellsizesWithDlb[d].fracUpper = cellFracRow[dd->ci[dim] + 1];
759 /* The whole array was communicated, so set the buffer position */
760 int pos = dd->nc[dim] + 1;
761 for (int d1 = 0; d1 <= d; d1++)
765 /* Copy the cell fractions of the lower dimensions */
766 comm.cellsizesWithDlb[d1].fracLower = cellFracRow[pos++];
767 comm.cellsizesWithDlb[d1].fracUpper = cellFracRow[pos++];
769 relative_to_absolute_cell_bounds(dd, ddbox, d1);
771 /* Convert the communicated shift from float to int */
772 comm.ddRankSetup.ddpme[0].maxshift = gmx::roundToInt(cellFracRow[pos++]);
775 comm.ddRankSetup.ddpme[1].maxshift = gmx::roundToInt(cellFracRow[pos++]);
779 static void set_dd_cell_sizes_dlb_change(gmx_domdec_t *dd,
780 const gmx_ddbox_t *ddbox,
781 gmx_bool bDynamicBox,
782 gmx_bool bUniform, int64_t step)
784 for (int d = 0; d < dd->ndim; d++)
786 const int dim = dd->dim[d];
787 bool isRowMember = true;
788 bool isRowRoot = true;
789 for (int d1 = d; d1 < dd->ndim; d1++)
791 if (dd->ci[dd->dim[d1]] > 0)
802 DDCellsizesWithDlb &cellsizes = dd->comm->cellsizesWithDlb[d];
803 gmx::ArrayRef<real> cellFracRow;
807 RowMaster *rowMaster = cellsizes.rowMaster.get();
808 set_dd_cell_sizes_dlb_root(dd, d, dim, rowMaster,
809 ddbox, bDynamicBox, bUniform, step);
810 cellFracRow = rowMaster->cellFrac;
814 cellFracRow = cellsizes.fracRow;
816 distribute_dd_cell_sizes_dlb(dd, d, dim, cellFracRow, ddbox);
821 static void set_dd_cell_sizes_dlb_nochange(gmx_domdec_t *dd,
822 const gmx_ddbox_t *ddbox)
826 /* This function assumes the box is static and should therefore
827 * not be called when the box has changed since the last
828 * call to dd_partition_system.
830 for (d = 0; d < dd->ndim; d++)
832 relative_to_absolute_cell_bounds(dd, ddbox, d);
838 static void set_dd_cell_sizes_dlb(gmx_domdec_t *dd,
839 const gmx_ddbox_t *ddbox, gmx_bool bDynamicBox,
840 gmx_bool bUniform, gmx_bool bDoDLB, int64_t step,
841 gmx_wallcycle_t wcycle)
843 gmx_domdec_comm_t *comm;
850 wallcycle_start(wcycle, ewcDDCOMMBOUND);
851 set_dd_cell_sizes_dlb_change(dd, ddbox, bDynamicBox, bUniform, step);
852 wallcycle_stop(wcycle, ewcDDCOMMBOUND);
854 else if (bDynamicBox)
856 set_dd_cell_sizes_dlb_nochange(dd, ddbox);
859 /* Set the dimensions for which no DD is used */
860 for (dim = 0; dim < DIM; dim++)
862 if (dd->nc[dim] == 1)
864 comm->cell_x0[dim] = 0;
865 comm->cell_x1[dim] = ddbox->box_size[dim];
866 if (dim >= ddbox->nboundeddim)
868 comm->cell_x0[dim] += ddbox->box0[dim];
869 comm->cell_x1[dim] += ddbox->box0[dim];
875 void set_dd_cell_sizes(gmx_domdec_t *dd,
876 const gmx_ddbox_t *ddbox, gmx_bool bDynamicBox,
877 gmx_bool bUniform, gmx_bool bDoDLB, int64_t step,
878 gmx_wallcycle_t wcycle)
880 gmx_domdec_comm_t *comm = dd->comm;
882 /* Copy the old cell boundaries for the cg displacement check */
883 copy_rvec(comm->cell_x0, comm->old_cell_x0);
884 copy_rvec(comm->cell_x1, comm->old_cell_x1);
890 check_box_size(dd, ddbox);
892 set_dd_cell_sizes_dlb(dd, ddbox, bDynamicBox, bUniform, bDoDLB, step, wcycle);
897 set_dd_cell_sizes_slb(dd, ddbox, setcellsizeslbLOCAL, numPulses);
899 /* Check if the change in cell size requires a different number
900 * of communication pulses and if so change the number.
902 for (int d = 0; d < dd->ndim; d++)
904 gmx_domdec_comm_dim_t &cd = comm->cd[d];
905 int numPulsesDim = numPulses[dd->dim[d]];
906 if (cd.numPulses() != numPulsesDim)
910 fprintf(debug, "Changing the number of halo communication pulses along dim %c from %d to %d\n",
911 dim2char(dd->dim[d]), cd.numPulses(), numPulsesDim);
913 cd.ind.resize(numPulsesDim);
920 for (int d = 0; d < DIM; d++)
922 fprintf(debug, "cell_x[%d] %f - %f skew_fac %f\n",
923 d, comm->cell_x0[d], comm->cell_x1[d], ddbox->skew_fac[d]);