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52 #include "gromacs/compat/make_unique.h"
53 #include "gromacs/domdec/collect.h"
54 #include "gromacs/domdec/dlbtiming.h"
55 #include "gromacs/domdec/domdec_network.h"
56 #include "gromacs/domdec/ga2la.h"
57 #include "gromacs/ewald/pme.h"
58 #include "gromacs/fileio/gmxfio.h"
59 #include "gromacs/fileio/pdbio.h"
60 #include "gromacs/gmxlib/chargegroup.h"
61 #include "gromacs/gmxlib/network.h"
62 #include "gromacs/gmxlib/nrnb.h"
63 #include "gromacs/gpu_utils/gpu_utils.h"
64 #include "gromacs/hardware/hw_info.h"
65 #include "gromacs/imd/imd.h"
66 #include "gromacs/listed-forces/manage-threading.h"
67 #include "gromacs/math/functions.h"
68 #include "gromacs/math/vec.h"
69 #include "gromacs/math/vectypes.h"
70 #include "gromacs/mdlib/constr.h"
71 #include "gromacs/mdlib/constraintrange.h"
72 #include "gromacs/mdlib/forcerec.h"
73 #include "gromacs/mdlib/gmx_omp_nthreads.h"
74 #include "gromacs/mdlib/lincs.h"
75 #include "gromacs/mdlib/mdatoms.h"
76 #include "gromacs/mdlib/mdrun.h"
77 #include "gromacs/mdlib/mdsetup.h"
78 #include "gromacs/mdlib/nb_verlet.h"
79 #include "gromacs/mdlib/nbnxn_grid.h"
80 #include "gromacs/mdlib/nsgrid.h"
81 #include "gromacs/mdlib/vsite.h"
82 #include "gromacs/mdtypes/commrec.h"
83 #include "gromacs/mdtypes/df_history.h"
84 #include "gromacs/mdtypes/forcerec.h"
85 #include "gromacs/mdtypes/inputrec.h"
86 #include "gromacs/mdtypes/md_enums.h"
87 #include "gromacs/mdtypes/mdatom.h"
88 #include "gromacs/mdtypes/nblist.h"
89 #include "gromacs/mdtypes/state.h"
90 #include "gromacs/pbcutil/ishift.h"
91 #include "gromacs/pbcutil/pbc.h"
92 #include "gromacs/pulling/pull.h"
93 #include "gromacs/pulling/pull_rotation.h"
94 #include "gromacs/swap/swapcoords.h"
95 #include "gromacs/timing/wallcycle.h"
96 #include "gromacs/topology/block.h"
97 #include "gromacs/topology/idef.h"
98 #include "gromacs/topology/ifunc.h"
99 #include "gromacs/topology/mtop_lookup.h"
100 #include "gromacs/topology/mtop_util.h"
101 #include "gromacs/topology/topology.h"
102 #include "gromacs/utility/basedefinitions.h"
103 #include "gromacs/utility/basenetwork.h"
104 #include "gromacs/utility/cstringutil.h"
105 #include "gromacs/utility/exceptions.h"
106 #include "gromacs/utility/fatalerror.h"
107 #include "gromacs/utility/gmxmpi.h"
108 #include "gromacs/utility/qsort_threadsafe.h"
109 #include "gromacs/utility/real.h"
110 #include "gromacs/utility/smalloc.h"
111 #include "gromacs/utility/stringutil.h"
113 #include "atomdistribution.h"
114 #include "cellsizes.h"
115 #include "distribute.h"
116 #include "domdec_constraints.h"
117 #include "domdec_internal.h"
118 #include "domdec_vsite.h"
119 #include "redistribute.h"
122 #define DD_NLOAD_MAX 9
124 static const char *edlbs_names[edlbsNR] = { "off", "auto", "locked", "on", "on" };
126 /* The size per charge group of the cggl_flag buffer in gmx_domdec_comm_t */
129 /* The flags for the cggl_flag buffer in gmx_domdec_comm_t */
130 #define DD_FLAG_NRCG 65535
131 #define DD_FLAG_FW(d) (1<<(16+(d)*2))
132 #define DD_FLAG_BW(d) (1<<(16+(d)*2+1))
134 /* The DD zone order */
135 static const ivec dd_zo[DD_MAXZONE] =
136 {{0, 0, 0}, {1, 0, 0}, {1, 1, 0}, {0, 1, 0}, {0, 1, 1}, {0, 0, 1}, {1, 0, 1}, {1, 1, 1}};
138 /* The non-bonded zone-pair setup for domain decomposition
139 * The first number is the i-zone, the second number the first j-zone seen by
140 * this i-zone, the third number the last+1 j-zone seen by this i-zone.
141 * As is, this is for 3D decomposition, where there are 4 i-zones.
142 * With 2D decomposition use only the first 2 i-zones and a last+1 j-zone of 4.
143 * With 1D decomposition use only the first i-zone and a last+1 j-zone of 2.
146 ddNonbondedZonePairRanges[DD_MAXIZONE][3] = {{0, 0, 8},
151 /* Turn on DLB when the load imbalance causes this amount of total loss.
152 * There is a bit of overhead with DLB and it's difficult to achieve
153 * a load imbalance of less than 2% with DLB.
155 #define DD_PERF_LOSS_DLB_ON 0.02
157 /* Warn about imbalance due to PP or PP/PME load imbalance at this loss */
158 #define DD_PERF_LOSS_WARN 0.05
161 /* We check if to turn on DLB at the first and every 100 DD partitionings.
162 * With large imbalance DLB will turn on at the first step, so we can
163 * make the interval so large that the MPI overhead of the check is negligible.
165 static const int c_checkTurnDlbOnInterval = 100;
166 /* We need to check if DLB results in worse performance and then turn it off.
167 * We check this more often then for turning DLB on, because the DLB can scale
168 * the domains very rapidly, so if unlucky the load imbalance can go up quickly
169 * and furthermore, we are already synchronizing often with DLB, so
170 * the overhead of the MPI Bcast is not that high.
172 static const int c_checkTurnDlbOffInterval = 20;
174 /* Forward declaration */
175 static void dd_dlb_set_should_check_whether_to_turn_dlb_on(gmx_domdec_t *dd, gmx_bool bValue);
179 #define dd_index(n,i) ((((i)[ZZ]*(n)[YY] + (i)[YY])*(n)[XX]) + (i)[XX])
181 static void index2xyz(ivec nc,int ind,ivec xyz)
183 xyz[XX] = ind % nc[XX];
184 xyz[YY] = (ind / nc[XX]) % nc[YY];
185 xyz[ZZ] = ind / (nc[YY]*nc[XX]);
189 static void ddindex2xyz(const ivec nc, int ind, ivec xyz)
191 xyz[XX] = ind / (nc[YY]*nc[ZZ]);
192 xyz[YY] = (ind / nc[ZZ]) % nc[YY];
193 xyz[ZZ] = ind % nc[ZZ];
196 static int ddcoord2ddnodeid(gmx_domdec_t *dd, ivec c)
201 ddindex = dd_index(dd->nc, c);
202 if (dd->comm->bCartesianPP_PME)
204 ddnodeid = dd->comm->ddindex2ddnodeid[ddindex];
206 else if (dd->comm->bCartesianPP)
209 MPI_Cart_rank(dd->mpi_comm_all, c, &ddnodeid);
220 static gmx_bool dynamic_dd_box(const gmx_ddbox_t *ddbox, const t_inputrec *ir)
222 return (ddbox->nboundeddim < DIM || inputrecDynamicBox(ir));
225 int ddglatnr(const gmx_domdec_t *dd, int i)
235 if (i >= dd->comm->atomRanges.numAtomsTotal())
237 gmx_fatal(FARGS, "glatnr called with %d, which is larger than the local number of atoms (%d)", i, dd->comm->atomRanges.numAtomsTotal());
239 atnr = dd->globalAtomIndices[i] + 1;
245 t_block *dd_charge_groups_global(gmx_domdec_t *dd)
247 return &dd->comm->cgs_gl;
250 void dd_store_state(gmx_domdec_t *dd, t_state *state)
254 if (state->ddp_count != dd->ddp_count)
256 gmx_incons("The MD state does not match the domain decomposition state");
259 state->cg_gl.resize(dd->ncg_home);
260 for (i = 0; i < dd->ncg_home; i++)
262 state->cg_gl[i] = dd->globalAtomGroupIndices[i];
265 state->ddp_count_cg_gl = dd->ddp_count;
268 gmx_domdec_zones_t *domdec_zones(gmx_domdec_t *dd)
270 return &dd->comm->zones;
273 void dd_get_ns_ranges(const gmx_domdec_t *dd, int icg,
274 int *jcg0, int *jcg1, ivec shift0, ivec shift1)
276 gmx_domdec_zones_t *zones;
279 zones = &dd->comm->zones;
282 while (icg >= zones->izone[izone].cg1)
291 else if (izone < zones->nizone)
293 *jcg0 = zones->izone[izone].jcg0;
297 gmx_fatal(FARGS, "DD icg %d out of range: izone (%d) >= nizone (%d)",
298 icg, izone, zones->nizone);
301 *jcg1 = zones->izone[izone].jcg1;
303 for (d = 0; d < dd->ndim; d++)
306 shift0[dim] = zones->izone[izone].shift0[dim];
307 shift1[dim] = zones->izone[izone].shift1[dim];
308 if (dd->comm->tric_dir[dim] || (isDlbOn(dd->comm) && d > 0))
310 /* A conservative approach, this can be optimized */
317 int dd_numHomeAtoms(const gmx_domdec_t &dd)
319 return dd.comm->atomRanges.numHomeAtoms();
322 int dd_natoms_mdatoms(const gmx_domdec_t *dd)
324 /* We currently set mdatoms entries for all atoms:
325 * local + non-local + communicated for vsite + constraints
328 return dd->comm->atomRanges.numAtomsTotal();
331 int dd_natoms_vsite(const gmx_domdec_t *dd)
333 return dd->comm->atomRanges.end(DDAtomRanges::Type::Vsites);
336 void dd_get_constraint_range(const gmx_domdec_t *dd, int *at_start, int *at_end)
338 *at_start = dd->comm->atomRanges.start(DDAtomRanges::Type::Constraints);
339 *at_end = dd->comm->atomRanges.end(DDAtomRanges::Type::Constraints);
342 void dd_move_x(gmx_domdec_t *dd,
344 gmx::ArrayRef<gmx::RVec> x,
345 gmx_wallcycle *wcycle)
347 wallcycle_start(wcycle, ewcMOVEX);
350 gmx_domdec_comm_t *comm;
351 gmx_domdec_comm_dim_t *cd;
352 rvec shift = {0, 0, 0};
353 gmx_bool bPBC, bScrew;
357 const gmx::RangePartitioning &atomGrouping = dd->atomGrouping();
360 nat_tot = comm->atomRanges.numHomeAtoms();
361 for (int d = 0; d < dd->ndim; d++)
363 bPBC = (dd->ci[dd->dim[d]] == 0);
364 bScrew = (bPBC && dd->bScrewPBC && dd->dim[d] == XX);
367 copy_rvec(box[dd->dim[d]], shift);
370 for (const gmx_domdec_ind_t &ind : cd->ind)
372 DDBufferAccess<gmx::RVec> sendBufferAccess(comm->rvecBuffer, ind.nsend[nzone + 1]);
373 gmx::ArrayRef<gmx::RVec> &sendBuffer = sendBufferAccess.buffer;
377 for (int g : ind.index)
379 for (int j : atomGrouping.block(g))
381 sendBuffer[n] = x[j];
388 for (int g : ind.index)
390 for (int j : atomGrouping.block(g))
392 /* We need to shift the coordinates */
393 for (int d = 0; d < DIM; d++)
395 sendBuffer[n][d] = x[j][d] + shift[d];
403 for (int g : ind.index)
405 for (int j : atomGrouping.block(g))
408 sendBuffer[n][XX] = x[j][XX] + shift[XX];
410 * This operation requires a special shift force
411 * treatment, which is performed in calc_vir.
413 sendBuffer[n][YY] = box[YY][YY] - x[j][YY];
414 sendBuffer[n][ZZ] = box[ZZ][ZZ] - x[j][ZZ];
420 DDBufferAccess<gmx::RVec> receiveBufferAccess(comm->rvecBuffer2, cd->receiveInPlace ? 0 : ind.nrecv[nzone + 1]);
422 gmx::ArrayRef<gmx::RVec> receiveBuffer;
423 if (cd->receiveInPlace)
425 receiveBuffer = gmx::arrayRefFromArray(x.data() + nat_tot, ind.nrecv[nzone + 1]);
429 receiveBuffer = receiveBufferAccess.buffer;
431 /* Send and receive the coordinates */
432 ddSendrecv(dd, d, dddirBackward,
433 sendBuffer, receiveBuffer);
435 if (!cd->receiveInPlace)
438 for (int zone = 0; zone < nzone; zone++)
440 for (int i = ind.cell2at0[zone]; i < ind.cell2at1[zone]; i++)
442 x[i] = receiveBuffer[j++];
446 nat_tot += ind.nrecv[nzone+1];
451 wallcycle_stop(wcycle, ewcMOVEX);
454 void dd_move_f(gmx_domdec_t *dd,
455 gmx::ArrayRef<gmx::RVec> f,
457 gmx_wallcycle *wcycle)
459 wallcycle_start(wcycle, ewcMOVEF);
462 gmx_domdec_comm_t *comm;
463 gmx_domdec_comm_dim_t *cd;
466 gmx_bool bShiftForcesNeedPbc, bScrew;
470 const gmx::RangePartitioning &atomGrouping = dd->atomGrouping();
472 nzone = comm->zones.n/2;
473 nat_tot = comm->atomRanges.end(DDAtomRanges::Type::Zones);
474 for (int d = dd->ndim-1; d >= 0; d--)
476 /* Only forces in domains near the PBC boundaries need to
477 consider PBC in the treatment of fshift */
478 bShiftForcesNeedPbc = (dd->ci[dd->dim[d]] == 0);
479 bScrew = (bShiftForcesNeedPbc && dd->bScrewPBC && dd->dim[d] == XX);
480 if (fshift == nullptr && !bScrew)
482 bShiftForcesNeedPbc = FALSE;
484 /* Determine which shift vector we need */
490 for (int p = cd->numPulses() - 1; p >= 0; p--)
492 const gmx_domdec_ind_t &ind = cd->ind[p];
493 DDBufferAccess<gmx::RVec> receiveBufferAccess(comm->rvecBuffer, ind.nsend[nzone + 1]);
494 gmx::ArrayRef<gmx::RVec> &receiveBuffer = receiveBufferAccess.buffer;
496 nat_tot -= ind.nrecv[nzone+1];
498 DDBufferAccess<gmx::RVec> sendBufferAccess(comm->rvecBuffer2, cd->receiveInPlace ? 0 : ind.nrecv[nzone + 1]);
500 gmx::ArrayRef<gmx::RVec> sendBuffer;
501 if (cd->receiveInPlace)
503 sendBuffer = gmx::arrayRefFromArray(f.data() + nat_tot, ind.nrecv[nzone + 1]);
507 sendBuffer = sendBufferAccess.buffer;
509 for (int zone = 0; zone < nzone; zone++)
511 for (int i = ind.cell2at0[zone]; i < ind.cell2at1[zone]; i++)
513 sendBuffer[j++] = f[i];
517 /* Communicate the forces */
518 ddSendrecv(dd, d, dddirForward,
519 sendBuffer, receiveBuffer);
520 /* Add the received forces */
522 if (!bShiftForcesNeedPbc)
524 for (int g : ind.index)
526 for (int j : atomGrouping.block(g))
528 for (int d = 0; d < DIM; d++)
530 f[j][d] += receiveBuffer[n][d];
538 /* fshift should always be defined if this function is
539 * called when bShiftForcesNeedPbc is true */
540 assert(nullptr != fshift);
541 for (int g : ind.index)
543 for (int j : atomGrouping.block(g))
545 for (int d = 0; d < DIM; d++)
547 f[j][d] += receiveBuffer[n][d];
549 /* Add this force to the shift force */
550 for (int d = 0; d < DIM; d++)
552 fshift[is][d] += receiveBuffer[n][d];
560 for (int g : ind.index)
562 for (int j : atomGrouping.block(g))
564 /* Rotate the force */
565 f[j][XX] += receiveBuffer[n][XX];
566 f[j][YY] -= receiveBuffer[n][YY];
567 f[j][ZZ] -= receiveBuffer[n][ZZ];
570 /* Add this force to the shift force */
571 for (int d = 0; d < DIM; d++)
573 fshift[is][d] += receiveBuffer[n][d];
583 wallcycle_stop(wcycle, ewcMOVEF);
586 /* Convenience function for extracting a real buffer from an rvec buffer
588 * To reduce the number of temporary communication buffers and avoid
589 * cache polution, we reuse gmx::RVec buffers for storing reals.
590 * This functions return a real buffer reference with the same number
591 * of elements as the gmx::RVec buffer (so 1/3 of the size in bytes).
593 static gmx::ArrayRef<real>
594 realArrayRefFromRvecArrayRef(gmx::ArrayRef<gmx::RVec> arrayRef)
596 return gmx::arrayRefFromArray(as_rvec_array(arrayRef.data())[0],
600 void dd_atom_spread_real(gmx_domdec_t *dd, real v[])
603 gmx_domdec_comm_t *comm;
604 gmx_domdec_comm_dim_t *cd;
608 const gmx::RangePartitioning &atomGrouping = dd->atomGrouping();
611 nat_tot = comm->atomRanges.numHomeAtoms();
612 for (int d = 0; d < dd->ndim; d++)
615 for (const gmx_domdec_ind_t &ind : cd->ind)
617 /* Note: We provision for RVec instead of real, so a factor of 3
618 * more than needed. The buffer actually already has this size
619 * and we pass a plain pointer below, so this does not matter.
621 DDBufferAccess<gmx::RVec> sendBufferAccess(comm->rvecBuffer, ind.nsend[nzone + 1]);
622 gmx::ArrayRef<real> sendBuffer = realArrayRefFromRvecArrayRef(sendBufferAccess.buffer);
624 for (int g : ind.index)
626 for (int j : atomGrouping.block(g))
628 sendBuffer[n++] = v[j];
632 DDBufferAccess<gmx::RVec> receiveBufferAccess(comm->rvecBuffer2, cd->receiveInPlace ? 0 : ind.nrecv[nzone + 1]);
634 gmx::ArrayRef<real> receiveBuffer;
635 if (cd->receiveInPlace)
637 receiveBuffer = gmx::arrayRefFromArray(v + nat_tot, ind.nrecv[nzone + 1]);
641 receiveBuffer = realArrayRefFromRvecArrayRef(receiveBufferAccess.buffer);
643 /* Send and receive the data */
644 ddSendrecv(dd, d, dddirBackward,
645 sendBuffer, receiveBuffer);
646 if (!cd->receiveInPlace)
649 for (int zone = 0; zone < nzone; zone++)
651 for (int i = ind.cell2at0[zone]; i < ind.cell2at1[zone]; i++)
653 v[i] = receiveBuffer[j++];
657 nat_tot += ind.nrecv[nzone+1];
663 void dd_atom_sum_real(gmx_domdec_t *dd, real v[])
666 gmx_domdec_comm_t *comm;
667 gmx_domdec_comm_dim_t *cd;
671 const gmx::RangePartitioning &atomGrouping = dd->atomGrouping();
673 nzone = comm->zones.n/2;
674 nat_tot = comm->atomRanges.end(DDAtomRanges::Type::Zones);
675 for (int d = dd->ndim-1; d >= 0; d--)
678 for (int p = cd->numPulses() - 1; p >= 0; p--)
680 const gmx_domdec_ind_t &ind = cd->ind[p];
682 /* Note: We provision for RVec instead of real, so a factor of 3
683 * more than needed. The buffer actually already has this size
684 * and we typecast, so this works as intended.
686 DDBufferAccess<gmx::RVec> receiveBufferAccess(comm->rvecBuffer, ind.nsend[nzone + 1]);
687 gmx::ArrayRef<real> receiveBuffer = realArrayRefFromRvecArrayRef(receiveBufferAccess.buffer);
688 nat_tot -= ind.nrecv[nzone + 1];
690 DDBufferAccess<gmx::RVec> sendBufferAccess(comm->rvecBuffer2, cd->receiveInPlace ? 0 : ind.nrecv[nzone + 1]);
692 gmx::ArrayRef<real> sendBuffer;
693 if (cd->receiveInPlace)
695 sendBuffer = gmx::arrayRefFromArray(v + nat_tot, ind.nrecv[nzone + 1]);
699 sendBuffer = realArrayRefFromRvecArrayRef(sendBufferAccess.buffer);
701 for (int zone = 0; zone < nzone; zone++)
703 for (int i = ind.cell2at0[zone]; i < ind.cell2at1[zone]; i++)
705 sendBuffer[j++] = v[i];
709 /* Communicate the forces */
710 ddSendrecv(dd, d, dddirForward,
711 sendBuffer, receiveBuffer);
712 /* Add the received forces */
714 for (int g : ind.index)
716 for (int j : atomGrouping.block(g))
718 v[j] += receiveBuffer[n];
727 static void print_ddzone(FILE *fp, int d, int i, int j, gmx_ddzone_t *zone)
729 fprintf(fp, "zone d0 %d d1 %d d2 %d min0 %6.3f max1 %6.3f mch0 %6.3f mch1 %6.3f p1_0 %6.3f p1_1 %6.3f\n",
731 zone->min0, zone->max1,
732 zone->mch0, zone->mch0,
733 zone->p1_0, zone->p1_1);
736 /* Using the home grid size as input in cell_ns_x0 and cell_ns_x1
737 * takes the extremes over all home and remote zones in the halo
738 * and returns the results in cell_ns_x0 and cell_ns_x1.
739 * Note: only used with the group cut-off scheme.
741 static void dd_move_cellx(gmx_domdec_t *dd,
742 const gmx_ddbox_t *ddbox,
746 constexpr int c_ddZoneCommMaxNumZones = 5;
747 gmx_ddzone_t buf_s[c_ddZoneCommMaxNumZones];
748 gmx_ddzone_t buf_r[c_ddZoneCommMaxNumZones];
749 gmx_ddzone_t buf_e[c_ddZoneCommMaxNumZones];
750 gmx_domdec_comm_t *comm = dd->comm;
754 for (int d = 1; d < dd->ndim; d++)
756 int dim = dd->dim[d];
757 gmx_ddzone_t &zp = (d == 1) ? comm->zone_d1[0] : comm->zone_d2[0][0];
759 /* Copy the base sizes of the home zone */
760 zp.min0 = cell_ns_x0[dim];
761 zp.max1 = cell_ns_x1[dim];
762 zp.min1 = cell_ns_x1[dim];
763 zp.mch0 = cell_ns_x0[dim];
764 zp.mch1 = cell_ns_x1[dim];
765 zp.p1_0 = cell_ns_x0[dim];
766 zp.p1_1 = cell_ns_x1[dim];
769 gmx::ArrayRef<DDCellsizesWithDlb> cellsizes = comm->cellsizesWithDlb;
771 /* Loop backward over the dimensions and aggregate the extremes
774 for (int d = dd->ndim - 2; d >= 0; d--)
776 const int dim = dd->dim[d];
777 const bool applyPbc = (dim < ddbox->npbcdim);
779 /* Use an rvec to store two reals */
780 extr_s[d][0] = cellsizes[d + 1].fracLower;
781 extr_s[d][1] = cellsizes[d + 1].fracUpper;
782 extr_s[d][2] = cellsizes[d + 1].fracUpper;
785 GMX_ASSERT(pos < c_ddZoneCommMaxNumZones, "The buffers should be sufficiently large");
786 /* Store the extremes in the backward sending buffer,
787 * so they get updated separately from the forward communication.
789 for (int d1 = d; d1 < dd->ndim-1; d1++)
791 /* We invert the order to be able to use the same loop for buf_e */
792 buf_s[pos].min0 = extr_s[d1][1];
793 buf_s[pos].max1 = extr_s[d1][0];
794 buf_s[pos].min1 = extr_s[d1][2];
797 /* Store the cell corner of the dimension we communicate along */
798 buf_s[pos].p1_0 = comm->cell_x0[dim];
803 buf_s[pos] = (dd->ndim == 2) ? comm->zone_d1[0] : comm->zone_d2[0][0];
806 if (dd->ndim == 3 && d == 0)
808 buf_s[pos] = comm->zone_d2[0][1];
810 buf_s[pos] = comm->zone_d1[0];
814 /* We only need to communicate the extremes
815 * in the forward direction
817 int numPulses = comm->cd[d].numPulses();
821 /* Take the minimum to avoid double communication */
822 numPulsesMin = std::min(numPulses, dd->nc[dim] - 1 - numPulses);
826 /* Without PBC we should really not communicate over
827 * the boundaries, but implementing that complicates
828 * the communication setup and therefore we simply
829 * do all communication, but ignore some data.
831 numPulsesMin = numPulses;
833 for (int pulse = 0; pulse < numPulsesMin; pulse++)
835 /* Communicate the extremes forward */
836 bool receiveValidData = (applyPbc || dd->ci[dim] > 0);
838 int numElements = dd->ndim - d - 1;
839 ddSendrecv(dd, d, dddirForward,
840 extr_s + d, numElements,
841 extr_r + d, numElements);
843 if (receiveValidData)
845 for (int d1 = d; d1 < dd->ndim - 1; d1++)
847 extr_s[d1][0] = std::max(extr_s[d1][0], extr_r[d1][0]);
848 extr_s[d1][1] = std::min(extr_s[d1][1], extr_r[d1][1]);
849 extr_s[d1][2] = std::min(extr_s[d1][2], extr_r[d1][2]);
854 const int numElementsInBuffer = pos;
855 for (int pulse = 0; pulse < numPulses; pulse++)
857 /* Communicate all the zone information backward */
858 bool receiveValidData = (applyPbc || dd->ci[dim] < dd->nc[dim] - 1);
860 static_assert(sizeof(gmx_ddzone_t) == c_ddzoneNumReals*sizeof(real), "Here we expect gmx_ddzone_t to consist of c_ddzoneNumReals reals (only)");
862 int numReals = numElementsInBuffer*c_ddzoneNumReals;
863 ddSendrecv(dd, d, dddirBackward,
864 gmx::arrayRefFromArray(&buf_s[0].min0, numReals),
865 gmx::arrayRefFromArray(&buf_r[0].min0, numReals));
870 for (int d1 = d + 1; d1 < dd->ndim; d1++)
872 /* Determine the decrease of maximum required
873 * communication height along d1 due to the distance along d,
874 * this avoids a lot of useless atom communication.
876 real dist_d = comm->cell_x1[dim] - buf_r[0].p1_0;
879 if (ddbox->tric_dir[dim])
881 /* c is the off-diagonal coupling between the cell planes
882 * along directions d and d1.
884 c = ddbox->v[dim][dd->dim[d1]][dim];
890 real det = (1 + c*c)*comm->cutoff*comm->cutoff - dist_d*dist_d;
893 dh[d1] = comm->cutoff - (c*dist_d + std::sqrt(det))/(1 + c*c);
897 /* A negative value signals out of range */
903 /* Accumulate the extremes over all pulses */
904 for (int i = 0; i < numElementsInBuffer; i++)
912 if (receiveValidData)
914 buf_e[i].min0 = std::min(buf_e[i].min0, buf_r[i].min0);
915 buf_e[i].max1 = std::max(buf_e[i].max1, buf_r[i].max1);
916 buf_e[i].min1 = std::min(buf_e[i].min1, buf_r[i].min1);
920 if (dd->ndim == 3 && d == 0 && i == numElementsInBuffer - 1)
928 if (receiveValidData && dh[d1] >= 0)
930 buf_e[i].mch0 = std::max(buf_e[i].mch0, buf_r[i].mch0-dh[d1]);
931 buf_e[i].mch1 = std::max(buf_e[i].mch1, buf_r[i].mch1-dh[d1]);
934 /* Copy the received buffer to the send buffer,
935 * to pass the data through with the next pulse.
939 if (((applyPbc || dd->ci[dim] + numPulses < dd->nc[dim]) && pulse == numPulses - 1) ||
940 (!applyPbc && dd->ci[dim] + 1 + pulse == dd->nc[dim] - 1))
942 /* Store the extremes */
945 for (int d1 = d; d1 < dd->ndim-1; d1++)
947 extr_s[d1][1] = std::min(extr_s[d1][1], buf_e[pos].min0);
948 extr_s[d1][0] = std::max(extr_s[d1][0], buf_e[pos].max1);
949 extr_s[d1][2] = std::min(extr_s[d1][2], buf_e[pos].min1);
953 if (d == 1 || (d == 0 && dd->ndim == 3))
955 for (int i = d; i < 2; i++)
957 comm->zone_d2[1-d][i] = buf_e[pos];
963 comm->zone_d1[1] = buf_e[pos];
972 int dim = dd->dim[1];
973 for (int i = 0; i < 2; i++)
977 print_ddzone(debug, 1, i, 0, &comm->zone_d1[i]);
979 cell_ns_x0[dim] = std::min(cell_ns_x0[dim], comm->zone_d1[i].min0);
980 cell_ns_x1[dim] = std::max(cell_ns_x1[dim], comm->zone_d1[i].max1);
985 int dim = dd->dim[2];
986 for (int i = 0; i < 2; i++)
988 for (int j = 0; j < 2; j++)
992 print_ddzone(debug, 2, i, j, &comm->zone_d2[i][j]);
994 cell_ns_x0[dim] = std::min(cell_ns_x0[dim], comm->zone_d2[i][j].min0);
995 cell_ns_x1[dim] = std::max(cell_ns_x1[dim], comm->zone_d2[i][j].max1);
999 for (int d = 1; d < dd->ndim; d++)
1001 cellsizes[d].fracLowerMax = extr_s[d-1][0];
1002 cellsizes[d].fracUpperMin = extr_s[d-1][1];
1005 fprintf(debug, "Cell fraction d %d, max0 %f, min1 %f\n",
1006 d, cellsizes[d].fracLowerMax, cellsizes[d].fracUpperMin);
1011 static void write_dd_grid_pdb(const char *fn, gmx_int64_t step,
1012 gmx_domdec_t *dd, matrix box, gmx_ddbox_t *ddbox)
1014 rvec grid_s[2], *grid_r = nullptr, cx, r;
1015 char fname[STRLEN], buf[22];
1017 int a, i, d, z, y, x;
1021 copy_rvec(dd->comm->cell_x0, grid_s[0]);
1022 copy_rvec(dd->comm->cell_x1, grid_s[1]);
1026 snew(grid_r, 2*dd->nnodes);
1029 dd_gather(dd, 2*sizeof(rvec), grid_s, DDMASTER(dd) ? grid_r : nullptr);
1033 for (d = 0; d < DIM; d++)
1035 for (i = 0; i < DIM; i++)
1043 if (d < ddbox->npbcdim && dd->nc[d] > 1)
1045 tric[d][i] = box[i][d]/box[i][i];
1054 sprintf(fname, "%s_%s.pdb", fn, gmx_step_str(step, buf));
1055 out = gmx_fio_fopen(fname, "w");
1056 gmx_write_pdb_box(out, dd->bScrewPBC ? epbcSCREW : epbcXYZ, box);
1058 for (i = 0; i < dd->nnodes; i++)
1060 vol = dd->nnodes/(box[XX][XX]*box[YY][YY]*box[ZZ][ZZ]);
1061 for (d = 0; d < DIM; d++)
1063 vol *= grid_r[i*2+1][d] - grid_r[i*2][d];
1065 for (z = 0; z < 2; z++)
1067 for (y = 0; y < 2; y++)
1069 for (x = 0; x < 2; x++)
1071 cx[XX] = grid_r[i*2+x][XX];
1072 cx[YY] = grid_r[i*2+y][YY];
1073 cx[ZZ] = grid_r[i*2+z][ZZ];
1075 gmx_fprintf_pdb_atomline(out, epdbATOM, a++, "CA", ' ', "GLY", ' ', i+1, ' ',
1076 10*r[XX], 10*r[YY], 10*r[ZZ], 1.0, vol, "");
1080 for (d = 0; d < DIM; d++)
1082 for (x = 0; x < 4; x++)
1086 case 0: y = 1 + i*8 + 2*x; break;
1087 case 1: y = 1 + i*8 + 2*x - (x % 2); break;
1088 case 2: y = 1 + i*8 + x; break;
1090 fprintf(out, "%6s%5d%5d\n", "CONECT", y, y+(1<<d));
1094 gmx_fio_fclose(out);
1099 void write_dd_pdb(const char *fn, gmx_int64_t step, const char *title,
1100 const gmx_mtop_t *mtop, const t_commrec *cr,
1101 int natoms, const rvec x[], const matrix box)
1103 char fname[STRLEN], buf[22];
1106 const char *atomname, *resname;
1112 natoms = dd->comm->atomRanges.end(DDAtomRanges::Type::Vsites);
1115 sprintf(fname, "%s_%s_n%d.pdb", fn, gmx_step_str(step, buf), cr->sim_nodeid);
1117 out = gmx_fio_fopen(fname, "w");
1119 fprintf(out, "TITLE %s\n", title);
1120 gmx_write_pdb_box(out, dd->bScrewPBC ? epbcSCREW : epbcXYZ, box);
1122 for (int i = 0; i < natoms; i++)
1124 int ii = dd->globalAtomIndices[i];
1125 mtopGetAtomAndResidueName(mtop, ii, &molb, &atomname, &resnr, &resname, nullptr);
1128 if (i < dd->comm->atomRanges.end(DDAtomRanges::Type::Zones))
1131 while (i >= dd->atomGrouping().subRange(0, dd->comm->zones.cg_range[c + 1]).end())
1137 else if (i < dd->comm->atomRanges.end(DDAtomRanges::Type::Vsites))
1139 b = dd->comm->zones.n;
1143 b = dd->comm->zones.n + 1;
1145 gmx_fprintf_pdb_atomline(out, epdbATOM, ii+1, atomname, ' ', resname, ' ', resnr, ' ',
1146 10*x[i][XX], 10*x[i][YY], 10*x[i][ZZ], 1.0, b, "");
1148 fprintf(out, "TER\n");
1150 gmx_fio_fclose(out);
1153 real dd_cutoff_multibody(const gmx_domdec_t *dd)
1155 gmx_domdec_comm_t *comm;
1162 if (comm->bInterCGBondeds)
1164 if (comm->cutoff_mbody > 0)
1166 r = comm->cutoff_mbody;
1170 /* cutoff_mbody=0 means we do not have DLB */
1171 r = comm->cellsize_min[dd->dim[0]];
1172 for (di = 1; di < dd->ndim; di++)
1174 r = std::min(r, comm->cellsize_min[dd->dim[di]]);
1176 if (comm->bBondComm)
1178 r = std::max(r, comm->cutoff_mbody);
1182 r = std::min(r, comm->cutoff);
1190 real dd_cutoff_twobody(const gmx_domdec_t *dd)
1194 r_mb = dd_cutoff_multibody(dd);
1196 return std::max(dd->comm->cutoff, r_mb);
1200 static void dd_cart_coord2pmecoord(const gmx_domdec_t *dd, const ivec coord,
1205 nc = dd->nc[dd->comm->cartpmedim];
1206 ntot = dd->comm->ntot[dd->comm->cartpmedim];
1207 copy_ivec(coord, coord_pme);
1208 coord_pme[dd->comm->cartpmedim] =
1209 nc + (coord[dd->comm->cartpmedim]*(ntot - nc) + (ntot - nc)/2)/nc;
1212 static int ddindex2pmeindex(const gmx_domdec_t *dd, int ddindex)
1217 npme = dd->comm->npmenodes;
1219 /* Here we assign a PME node to communicate with this DD node
1220 * by assuming that the major index of both is x.
1221 * We add cr->npmenodes/2 to obtain an even distribution.
1223 return (ddindex*npme + npme/2)/npp;
1226 static int *dd_interleaved_pme_ranks(const gmx_domdec_t *dd)
1231 snew(pme_rank, dd->comm->npmenodes);
1233 for (i = 0; i < dd->nnodes; i++)
1235 p0 = ddindex2pmeindex(dd, i);
1236 p1 = ddindex2pmeindex(dd, i+1);
1237 if (i+1 == dd->nnodes || p1 > p0)
1241 fprintf(debug, "pme_rank[%d] = %d\n", n, i+1+n);
1243 pme_rank[n] = i + 1 + n;
1251 static int gmx_ddcoord2pmeindex(const t_commrec *cr, int x, int y, int z)
1259 if (dd->comm->bCartesian) {
1260 gmx_ddindex2xyz(dd->nc,ddindex,coords);
1261 dd_coords2pmecoords(dd,coords,coords_pme);
1262 copy_ivec(dd->ntot,nc);
1263 nc[dd->cartpmedim] -= dd->nc[dd->cartpmedim];
1264 coords_pme[dd->cartpmedim] -= dd->nc[dd->cartpmedim];
1266 slab = (coords_pme[XX]*nc[YY] + coords_pme[YY])*nc[ZZ] + coords_pme[ZZ];
1268 slab = (ddindex*cr->npmenodes + cr->npmenodes/2)/dd->nnodes;
1274 slab = ddindex2pmeindex(dd, dd_index(dd->nc, coords));
1279 static int ddcoord2simnodeid(const t_commrec *cr, int x, int y, int z)
1281 gmx_domdec_comm_t *comm;
1283 int ddindex, nodeid = -1;
1285 comm = cr->dd->comm;
1290 if (comm->bCartesianPP_PME)
1293 MPI_Cart_rank(cr->mpi_comm_mysim, coords, &nodeid);
1298 ddindex = dd_index(cr->dd->nc, coords);
1299 if (comm->bCartesianPP)
1301 nodeid = comm->ddindex2simnodeid[ddindex];
1307 nodeid = ddindex + gmx_ddcoord2pmeindex(cr, x, y, z);
1319 static int dd_simnode2pmenode(const gmx_domdec_t *dd,
1320 const t_commrec gmx_unused *cr,
1325 const gmx_domdec_comm_t *comm = dd->comm;
1327 /* This assumes a uniform x domain decomposition grid cell size */
1328 if (comm->bCartesianPP_PME)
1331 ivec coord, coord_pme;
1332 MPI_Cart_coords(cr->mpi_comm_mysim, sim_nodeid, DIM, coord);
1333 if (coord[comm->cartpmedim] < dd->nc[comm->cartpmedim])
1335 /* This is a PP node */
1336 dd_cart_coord2pmecoord(dd, coord, coord_pme);
1337 MPI_Cart_rank(cr->mpi_comm_mysim, coord_pme, &pmenode);
1341 else if (comm->bCartesianPP)
1343 if (sim_nodeid < dd->nnodes)
1345 pmenode = dd->nnodes + ddindex2pmeindex(dd, sim_nodeid);
1350 /* This assumes DD cells with identical x coordinates
1351 * are numbered sequentially.
1353 if (dd->comm->pmenodes == nullptr)
1355 if (sim_nodeid < dd->nnodes)
1357 /* The DD index equals the nodeid */
1358 pmenode = dd->nnodes + ddindex2pmeindex(dd, sim_nodeid);
1364 while (sim_nodeid > dd->comm->pmenodes[i])
1368 if (sim_nodeid < dd->comm->pmenodes[i])
1370 pmenode = dd->comm->pmenodes[i];
1378 NumPmeDomains getNumPmeDomains(const gmx_domdec_t *dd)
1383 dd->comm->npmenodes_x, dd->comm->npmenodes_y
1394 std::vector<int> get_pme_ddranks(const t_commrec *cr, int pmenodeid)
1398 ivec coord, coord_pme;
1402 std::vector<int> ddranks;
1403 ddranks.reserve((dd->nnodes+cr->npmenodes-1)/cr->npmenodes);
1405 for (x = 0; x < dd->nc[XX]; x++)
1407 for (y = 0; y < dd->nc[YY]; y++)
1409 for (z = 0; z < dd->nc[ZZ]; z++)
1411 if (dd->comm->bCartesianPP_PME)
1416 dd_cart_coord2pmecoord(dd, coord, coord_pme);
1417 if (dd->ci[XX] == coord_pme[XX] &&
1418 dd->ci[YY] == coord_pme[YY] &&
1419 dd->ci[ZZ] == coord_pme[ZZ])
1421 ddranks.push_back(ddcoord2simnodeid(cr, x, y, z));
1426 /* The slab corresponds to the nodeid in the PME group */
1427 if (gmx_ddcoord2pmeindex(cr, x, y, z) == pmenodeid)
1429 ddranks.push_back(ddcoord2simnodeid(cr, x, y, z));
1438 static gmx_bool receive_vir_ener(const gmx_domdec_t *dd, const t_commrec *cr)
1440 gmx_bool bReceive = TRUE;
1442 if (cr->npmenodes < dd->nnodes)
1444 gmx_domdec_comm_t *comm = dd->comm;
1445 if (comm->bCartesianPP_PME)
1448 int pmenode = dd_simnode2pmenode(dd, cr, cr->sim_nodeid);
1450 MPI_Cart_coords(cr->mpi_comm_mysim, cr->sim_nodeid, DIM, coords);
1451 coords[comm->cartpmedim]++;
1452 if (coords[comm->cartpmedim] < dd->nc[comm->cartpmedim])
1455 MPI_Cart_rank(cr->mpi_comm_mysim, coords, &rank);
1456 if (dd_simnode2pmenode(dd, cr, rank) == pmenode)
1458 /* This is not the last PP node for pmenode */
1463 GMX_RELEASE_ASSERT(false, "Without MPI we should not have Cartesian PP-PME with #PMEnodes < #DDnodes");
1468 int pmenode = dd_simnode2pmenode(dd, cr, cr->sim_nodeid);
1469 if (cr->sim_nodeid+1 < cr->nnodes &&
1470 dd_simnode2pmenode(dd, cr, cr->sim_nodeid+1) == pmenode)
1472 /* This is not the last PP node for pmenode */
1481 static void set_zones_ncg_home(gmx_domdec_t *dd)
1483 gmx_domdec_zones_t *zones;
1486 zones = &dd->comm->zones;
1488 zones->cg_range[0] = 0;
1489 for (i = 1; i < zones->n+1; i++)
1491 zones->cg_range[i] = dd->ncg_home;
1493 /* zone_ncg1[0] should always be equal to ncg_home */
1494 dd->comm->zone_ncg1[0] = dd->ncg_home;
1497 static void restoreAtomGroups(gmx_domdec_t *dd,
1498 const int *gcgs_index, const t_state *state)
1500 gmx::ArrayRef<const int> atomGroupsState = state->cg_gl;
1502 std::vector<int> &globalAtomGroupIndices = dd->globalAtomGroupIndices;
1503 gmx::RangePartitioning &atomGrouping = dd->atomGrouping_;
1505 globalAtomGroupIndices.resize(atomGroupsState.size());
1506 atomGrouping.clear();
1508 /* Copy back the global charge group indices from state
1509 * and rebuild the local charge group to atom index.
1511 for (gmx::index i = 0; i < atomGroupsState.size(); i++)
1513 const int atomGroupGlobal = atomGroupsState[i];
1514 const int groupSize = gcgs_index[atomGroupGlobal + 1] - gcgs_index[atomGroupGlobal];
1515 globalAtomGroupIndices[i] = atomGroupGlobal;
1516 atomGrouping.appendBlock(groupSize);
1519 dd->ncg_home = atomGroupsState.size();
1520 dd->comm->atomRanges.setEnd(DDAtomRanges::Type::Home, atomGrouping.fullRange().end());
1522 set_zones_ncg_home(dd);
1525 static void dd_set_cginfo(gmx::ArrayRef<const int> index_gl, int cg0, int cg1,
1526 t_forcerec *fr, char *bLocalCG)
1528 cginfo_mb_t *cginfo_mb;
1534 cginfo_mb = fr->cginfo_mb;
1535 cginfo = fr->cginfo;
1537 for (cg = cg0; cg < cg1; cg++)
1539 cginfo[cg] = ddcginfo(cginfo_mb, index_gl[cg]);
1543 if (bLocalCG != nullptr)
1545 for (cg = cg0; cg < cg1; cg++)
1547 bLocalCG[index_gl[cg]] = TRUE;
1552 static void make_dd_indices(gmx_domdec_t *dd,
1553 const int *gcgs_index, int cg_start)
1555 const int numZones = dd->comm->zones.n;
1556 const int *zone2cg = dd->comm->zones.cg_range;
1557 const int *zone_ncg1 = dd->comm->zone_ncg1;
1558 gmx::ArrayRef<const int> globalAtomGroupIndices = dd->globalAtomGroupIndices;
1559 const gmx_bool bCGs = dd->comm->bCGs;
1561 std::vector<int> &globalAtomIndices = dd->globalAtomIndices;
1563 if (zone2cg[1] != dd->ncg_home)
1565 gmx_incons("dd->ncg_zone is not up to date");
1568 /* Make the local to global and global to local atom index */
1569 int a = dd->atomGrouping().subRange(cg_start, cg_start).begin();
1570 globalAtomIndices.resize(a);
1571 for (int zone = 0; zone < numZones; zone++)
1580 cg0 = zone2cg[zone];
1582 int cg1 = zone2cg[zone+1];
1583 int cg1_p1 = cg0 + zone_ncg1[zone];
1585 for (int cg = cg0; cg < cg1; cg++)
1590 /* Signal that this cg is from more than one pulse away */
1593 int cg_gl = globalAtomGroupIndices[cg];
1596 for (int a_gl = gcgs_index[cg_gl]; a_gl < gcgs_index[cg_gl+1]; a_gl++)
1598 globalAtomIndices.push_back(a_gl);
1599 ga2la_set(dd->ga2la, a_gl, a, zone1);
1605 globalAtomIndices.push_back(cg_gl);
1606 ga2la_set(dd->ga2la, cg_gl, a, zone1);
1613 static int check_bLocalCG(gmx_domdec_t *dd, int ncg_sys, const char *bLocalCG,
1617 if (bLocalCG == nullptr)
1621 for (size_t i = 0; i < dd->globalAtomGroupIndices.size(); i++)
1623 if (!bLocalCG[dd->globalAtomGroupIndices[i]])
1626 "DD rank %d, %s: atom group %zu, global atom group %d is not marked in bLocalCG (ncg_home %d)\n", dd->rank, where, i + 1, dd->globalAtomGroupIndices[i] + 1, dd->ncg_home);
1631 for (int i = 0; i < ncg_sys; i++)
1638 if (ngl != dd->globalAtomGroupIndices.size())
1640 fprintf(stderr, "DD rank %d, %s: In bLocalCG %zu atom groups are marked as local, whereas there are %zu\n", dd->rank, where, ngl, dd->globalAtomGroupIndices.size());
1647 static void check_index_consistency(gmx_domdec_t *dd,
1648 int natoms_sys, int ncg_sys,
1653 const int numAtomsInZones = dd->comm->atomRanges.end(DDAtomRanges::Type::Zones);
1655 if (dd->comm->DD_debug > 1)
1657 std::vector<int> have(natoms_sys);
1658 for (int a = 0; a < numAtomsInZones; a++)
1660 int globalAtomIndex = dd->globalAtomIndices[a];
1661 if (have[globalAtomIndex] > 0)
1663 fprintf(stderr, "DD rank %d: global atom %d occurs twice: index %d and %d\n", dd->rank, globalAtomIndex + 1, have[globalAtomIndex], a+1);
1667 have[globalAtomIndex] = a + 1;
1672 std::vector<int> have(numAtomsInZones);
1675 for (int i = 0; i < natoms_sys; i++)
1679 if (ga2la_get(dd->ga2la, i, &a, &cell))
1681 if (a >= numAtomsInZones)
1683 fprintf(stderr, "DD rank %d: global atom %d marked as local atom %d, which is larger than nat_tot (%d)\n", dd->rank, i+1, a+1, numAtomsInZones);
1689 if (dd->globalAtomIndices[a] != i)
1691 fprintf(stderr, "DD rank %d: global atom %d marked as local atom %d, which has global atom index %d\n", dd->rank, i+1, a+1, dd->globalAtomIndices[a]+1);
1698 if (ngl != numAtomsInZones)
1701 "DD rank %d, %s: %d global atom indices, %d local atoms\n",
1702 dd->rank, where, ngl, numAtomsInZones);
1704 for (int a = 0; a < numAtomsInZones; a++)
1709 "DD rank %d, %s: local atom %d, global %d has no global index\n",
1710 dd->rank, where, a + 1, dd->globalAtomIndices[a] + 1);
1714 nerr += check_bLocalCG(dd, ncg_sys, dd->comm->bLocalCG, where);
1718 gmx_fatal(FARGS, "DD rank %d, %s: %d atom(group) index inconsistencies",
1719 dd->rank, where, nerr);
1723 /* Clear all DD global state indices, starting from \p atomGroupStart and \p atomStart */
1724 static void clearDDStateIndices(gmx_domdec_t *dd,
1730 /* Clear the whole list without searching */
1731 ga2la_clear(dd->ga2la);
1735 const int numAtomsInZones = dd->comm->atomRanges.end(DDAtomRanges::Type::Zones);
1736 for (int i = 0; i < numAtomsInZones; i++)
1738 ga2la_del(dd->ga2la, dd->globalAtomIndices[i]);
1742 char *bLocalCG = dd->comm->bLocalCG;
1745 for (size_t atomGroup = atomGroupStart; atomGroup < dd->globalAtomGroupIndices.size(); atomGroup++)
1747 bLocalCG[dd->globalAtomGroupIndices[atomGroup]] = FALSE;
1751 dd_clear_local_vsite_indices(dd);
1753 if (dd->constraints)
1755 dd_clear_local_constraint_indices(dd);
1759 static bool check_grid_jump(gmx_int64_t step,
1760 const gmx_domdec_t *dd,
1762 const gmx_ddbox_t *ddbox,
1765 gmx_domdec_comm_t *comm = dd->comm;
1766 bool invalid = false;
1768 for (int d = 1; d < dd->ndim; d++)
1770 const DDCellsizesWithDlb &cellsizes = comm->cellsizesWithDlb[d];
1771 const int dim = dd->dim[d];
1772 const real limit = grid_jump_limit(comm, cutoff, d);
1773 real bfac = ddbox->box_size[dim];
1774 if (ddbox->tric_dir[dim])
1776 bfac *= ddbox->skew_fac[dim];
1778 if ((cellsizes.fracUpper - cellsizes.fracLowerMax)*bfac < limit ||
1779 (cellsizes.fracLower - cellsizes.fracUpperMin)*bfac > -limit)
1787 /* This error should never be triggered under normal
1788 * circumstances, but you never know ...
1790 gmx_fatal(FARGS, "step %s: The domain decomposition grid has shifted too much in the %c-direction around cell %d %d %d. This should not have happened. Running with fewer ranks might avoid this issue.",
1791 gmx_step_str(step, buf),
1792 dim2char(dim), dd->ci[XX], dd->ci[YY], dd->ci[ZZ]);
1800 static float dd_force_load(gmx_domdec_comm_t *comm)
1807 if (comm->eFlop > 1)
1809 load *= 1.0 + (comm->eFlop - 1)*(0.1*rand()/RAND_MAX - 0.05);
1814 load = comm->cycl[ddCyclF];
1815 if (comm->cycl_n[ddCyclF] > 1)
1817 /* Subtract the maximum of the last n cycle counts
1818 * to get rid of possible high counts due to other sources,
1819 * for instance system activity, that would otherwise
1820 * affect the dynamic load balancing.
1822 load -= comm->cycl_max[ddCyclF];
1826 if (comm->cycl_n[ddCyclWaitGPU] && comm->nrank_gpu_shared > 1)
1828 float gpu_wait, gpu_wait_sum;
1830 gpu_wait = comm->cycl[ddCyclWaitGPU];
1831 if (comm->cycl_n[ddCyclF] > 1)
1833 /* We should remove the WaitGPU time of the same MD step
1834 * as the one with the maximum F time, since the F time
1835 * and the wait time are not independent.
1836 * Furthermore, the step for the max F time should be chosen
1837 * the same on all ranks that share the same GPU.
1838 * But to keep the code simple, we remove the average instead.
1839 * The main reason for artificially long times at some steps
1840 * is spurious CPU activity or MPI time, so we don't expect
1841 * that changes in the GPU wait time matter a lot here.
1843 gpu_wait *= (comm->cycl_n[ddCyclF] - 1)/(float)comm->cycl_n[ddCyclF];
1845 /* Sum the wait times over the ranks that share the same GPU */
1846 MPI_Allreduce(&gpu_wait, &gpu_wait_sum, 1, MPI_FLOAT, MPI_SUM,
1847 comm->mpi_comm_gpu_shared);
1848 /* Replace the wait time by the average over the ranks */
1849 load += -gpu_wait + gpu_wait_sum/comm->nrank_gpu_shared;
1857 static void set_slb_pme_dim_f(gmx_domdec_t *dd, int dim, real **dim_f)
1859 gmx_domdec_comm_t *comm;
1864 snew(*dim_f, dd->nc[dim]+1);
1866 for (i = 1; i < dd->nc[dim]; i++)
1868 if (comm->slb_frac[dim])
1870 (*dim_f)[i] = (*dim_f)[i-1] + comm->slb_frac[dim][i-1];
1874 (*dim_f)[i] = (real)i/(real)dd->nc[dim];
1877 (*dim_f)[dd->nc[dim]] = 1;
1880 static void init_ddpme(gmx_domdec_t *dd, gmx_ddpme_t *ddpme, int dimind)
1882 int pmeindex, slab, nso, i;
1885 if (dimind == 0 && dd->dim[0] == YY && dd->comm->npmenodes_x == 1)
1891 ddpme->dim = dimind;
1893 ddpme->dim_match = (ddpme->dim == dd->dim[dimind]);
1895 ddpme->nslab = (ddpme->dim == 0 ?
1896 dd->comm->npmenodes_x :
1897 dd->comm->npmenodes_y);
1899 if (ddpme->nslab <= 1)
1904 nso = dd->comm->npmenodes/ddpme->nslab;
1905 /* Determine for each PME slab the PP location range for dimension dim */
1906 snew(ddpme->pp_min, ddpme->nslab);
1907 snew(ddpme->pp_max, ddpme->nslab);
1908 for (slab = 0; slab < ddpme->nslab; slab++)
1910 ddpme->pp_min[slab] = dd->nc[dd->dim[dimind]] - 1;
1911 ddpme->pp_max[slab] = 0;
1913 for (i = 0; i < dd->nnodes; i++)
1915 ddindex2xyz(dd->nc, i, xyz);
1916 /* For y only use our y/z slab.
1917 * This assumes that the PME x grid size matches the DD grid size.
1919 if (dimind == 0 || xyz[XX] == dd->ci[XX])
1921 pmeindex = ddindex2pmeindex(dd, i);
1924 slab = pmeindex/nso;
1928 slab = pmeindex % ddpme->nslab;
1930 ddpme->pp_min[slab] = std::min(ddpme->pp_min[slab], xyz[dimind]);
1931 ddpme->pp_max[slab] = std::max(ddpme->pp_max[slab], xyz[dimind]);
1935 set_slb_pme_dim_f(dd, ddpme->dim, &ddpme->slb_dim_f);
1938 int dd_pme_maxshift_x(const gmx_domdec_t *dd)
1940 if (dd->comm->ddpme[0].dim == XX)
1942 return dd->comm->ddpme[0].maxshift;
1950 int dd_pme_maxshift_y(const gmx_domdec_t *dd)
1952 if (dd->comm->ddpme[0].dim == YY)
1954 return dd->comm->ddpme[0].maxshift;
1956 else if (dd->comm->npmedecompdim >= 2 && dd->comm->ddpme[1].dim == YY)
1958 return dd->comm->ddpme[1].maxshift;
1966 static void comm_dd_ns_cell_sizes(gmx_domdec_t *dd,
1968 rvec cell_ns_x0, rvec cell_ns_x1,
1971 gmx_domdec_comm_t *comm;
1976 for (dim_ind = 0; dim_ind < dd->ndim; dim_ind++)
1978 dim = dd->dim[dim_ind];
1980 /* Without PBC we don't have restrictions on the outer cells */
1981 if (!(dim >= ddbox->npbcdim &&
1982 (dd->ci[dim] == 0 || dd->ci[dim] == dd->nc[dim] - 1)) &&
1984 (comm->cell_x1[dim] - comm->cell_x0[dim])*ddbox->skew_fac[dim] <
1985 comm->cellsize_min[dim])
1988 gmx_fatal(FARGS, "step %s: The %c-size (%f) times the triclinic skew factor (%f) is smaller than the smallest allowed cell size (%f) for domain decomposition grid cell %d %d %d",
1989 gmx_step_str(step, buf), dim2char(dim),
1990 comm->cell_x1[dim] - comm->cell_x0[dim],
1991 ddbox->skew_fac[dim],
1992 dd->comm->cellsize_min[dim],
1993 dd->ci[XX], dd->ci[YY], dd->ci[ZZ]);
1997 if ((isDlbOn(dd->comm) && dd->ndim > 1) || ddbox->nboundeddim < DIM)
1999 /* Communicate the boundaries and update cell_ns_x0/1 */
2000 dd_move_cellx(dd, ddbox, cell_ns_x0, cell_ns_x1);
2001 if (isDlbOn(dd->comm) && dd->ndim > 1)
2003 check_grid_jump(step, dd, dd->comm->cutoff, ddbox, TRUE);
2008 void dd_cycles_add(const gmx_domdec_t *dd, float cycles, int ddCycl)
2010 /* Note that the cycles value can be incorrect, either 0 or some
2011 * extremely large value, when our thread migrated to another core
2012 * with an unsynchronized cycle counter. If this happens less often
2013 * that once per nstlist steps, this will not cause issues, since
2014 * we later subtract the maximum value from the sum over nstlist steps.
2015 * A zero count will slightly lower the total, but that's a small effect.
2016 * Note that the main purpose of the subtraction of the maximum value
2017 * is to avoid throwing off the load balancing when stalls occur due
2018 * e.g. system activity or network congestion.
2020 dd->comm->cycl[ddCycl] += cycles;
2021 dd->comm->cycl_n[ddCycl]++;
2022 if (cycles > dd->comm->cycl_max[ddCycl])
2024 dd->comm->cycl_max[ddCycl] = cycles;
2028 static double force_flop_count(t_nrnb *nrnb)
2035 for (i = 0; i < eNR_NBKERNEL_FREE_ENERGY; i++)
2037 /* To get closer to the real timings, we half the count
2038 * for the normal loops and again half it for water loops.
2041 if (strstr(name, "W3") != nullptr || strstr(name, "W4") != nullptr)
2043 sum += nrnb->n[i]*0.25*cost_nrnb(i);
2047 sum += nrnb->n[i]*0.50*cost_nrnb(i);
2050 for (i = eNR_NBKERNEL_FREE_ENERGY; i <= eNR_NB14; i++)
2053 if (strstr(name, "W3") != nullptr || strstr(name, "W4") != nullptr)
2055 sum += nrnb->n[i]*cost_nrnb(i);
2058 for (i = eNR_BONDS; i <= eNR_WALLS; i++)
2060 sum += nrnb->n[i]*cost_nrnb(i);
2066 void dd_force_flop_start(gmx_domdec_t *dd, t_nrnb *nrnb)
2068 if (dd->comm->eFlop)
2070 dd->comm->flop -= force_flop_count(nrnb);
2073 void dd_force_flop_stop(gmx_domdec_t *dd, t_nrnb *nrnb)
2075 if (dd->comm->eFlop)
2077 dd->comm->flop += force_flop_count(nrnb);
2082 static void clear_dd_cycle_counts(gmx_domdec_t *dd)
2086 for (i = 0; i < ddCyclNr; i++)
2088 dd->comm->cycl[i] = 0;
2089 dd->comm->cycl_n[i] = 0;
2090 dd->comm->cycl_max[i] = 0;
2093 dd->comm->flop_n = 0;
2096 static void get_load_distribution(gmx_domdec_t *dd, gmx_wallcycle_t wcycle)
2098 gmx_domdec_comm_t *comm;
2099 domdec_load_t *load;
2100 float cell_frac = 0, sbuf[DD_NLOAD_MAX];
2105 fprintf(debug, "get_load_distribution start\n");
2108 wallcycle_start(wcycle, ewcDDCOMMLOAD);
2112 bSepPME = (dd->pme_nodeid >= 0);
2114 if (dd->ndim == 0 && bSepPME)
2116 /* Without decomposition, but with PME nodes, we need the load */
2117 comm->load[0].mdf = comm->cycl[ddCyclPPduringPME];
2118 comm->load[0].pme = comm->cycl[ddCyclPME];
2121 for (int d = dd->ndim - 1; d >= 0; d--)
2123 const DDCellsizesWithDlb &cellsizes = comm->cellsizesWithDlb[d];
2124 const int dim = dd->dim[d];
2125 /* Check if we participate in the communication in this dimension */
2126 if (d == dd->ndim-1 ||
2127 (dd->ci[dd->dim[d+1]] == 0 && dd->ci[dd->dim[dd->ndim-1]] == 0))
2129 load = &comm->load[d];
2130 if (isDlbOn(dd->comm))
2132 cell_frac = cellsizes.fracUpper - cellsizes.fracLower;
2135 if (d == dd->ndim-1)
2137 sbuf[pos++] = dd_force_load(comm);
2138 sbuf[pos++] = sbuf[0];
2139 if (isDlbOn(dd->comm))
2141 sbuf[pos++] = sbuf[0];
2142 sbuf[pos++] = cell_frac;
2145 sbuf[pos++] = cellsizes.fracLowerMax;
2146 sbuf[pos++] = cellsizes.fracUpperMin;
2151 sbuf[pos++] = comm->cycl[ddCyclPPduringPME];
2152 sbuf[pos++] = comm->cycl[ddCyclPME];
2157 sbuf[pos++] = comm->load[d+1].sum;
2158 sbuf[pos++] = comm->load[d+1].max;
2159 if (isDlbOn(dd->comm))
2161 sbuf[pos++] = comm->load[d+1].sum_m;
2162 sbuf[pos++] = comm->load[d+1].cvol_min*cell_frac;
2163 sbuf[pos++] = comm->load[d+1].flags;
2166 sbuf[pos++] = cellsizes.fracLowerMax;
2167 sbuf[pos++] = cellsizes.fracUpperMin;
2172 sbuf[pos++] = comm->load[d+1].mdf;
2173 sbuf[pos++] = comm->load[d+1].pme;
2177 /* Communicate a row in DD direction d.
2178 * The communicators are setup such that the root always has rank 0.
2181 MPI_Gather(sbuf, load->nload*sizeof(float), MPI_BYTE,
2182 load->load, load->nload*sizeof(float), MPI_BYTE,
2183 0, comm->mpi_comm_load[d]);
2185 if (dd->ci[dim] == dd->master_ci[dim])
2187 /* We are the master along this row, process this row */
2188 RowMaster *rowMaster = nullptr;
2192 rowMaster = cellsizes.rowMaster.get();
2202 for (int i = 0; i < dd->nc[dim]; i++)
2204 load->sum += load->load[pos++];
2205 load->max = std::max(load->max, load->load[pos]);
2207 if (isDlbOn(dd->comm))
2209 if (rowMaster->dlbIsLimited)
2211 /* This direction could not be load balanced properly,
2212 * therefore we need to use the maximum iso the average load.
2214 load->sum_m = std::max(load->sum_m, load->load[pos]);
2218 load->sum_m += load->load[pos];
2221 load->cvol_min = std::min(load->cvol_min, load->load[pos]);
2225 load->flags = (int)(load->load[pos++] + 0.5);
2229 rowMaster->bounds[i].cellFracLowerMax = load->load[pos++];
2230 rowMaster->bounds[i].cellFracUpperMin = load->load[pos++];
2235 load->mdf = std::max(load->mdf, load->load[pos]);
2237 load->pme = std::max(load->pme, load->load[pos]);
2241 if (isDlbOn(comm) && rowMaster->dlbIsLimited)
2243 load->sum_m *= dd->nc[dim];
2244 load->flags |= (1<<d);
2252 comm->nload += dd_load_count(comm);
2253 comm->load_step += comm->cycl[ddCyclStep];
2254 comm->load_sum += comm->load[0].sum;
2255 comm->load_max += comm->load[0].max;
2258 for (int d = 0; d < dd->ndim; d++)
2260 if (comm->load[0].flags & (1<<d))
2262 comm->load_lim[d]++;
2268 comm->load_mdf += comm->load[0].mdf;
2269 comm->load_pme += comm->load[0].pme;
2273 wallcycle_stop(wcycle, ewcDDCOMMLOAD);
2277 fprintf(debug, "get_load_distribution finished\n");
2281 static float dd_force_load_fraction(gmx_domdec_t *dd)
2283 /* Return the relative performance loss on the total run time
2284 * due to the force calculation load imbalance.
2286 if (dd->comm->nload > 0 && dd->comm->load_step > 0)
2288 return dd->comm->load_sum/(dd->comm->load_step*dd->nnodes);
2296 static float dd_force_imb_perf_loss(gmx_domdec_t *dd)
2298 /* Return the relative performance loss on the total run time
2299 * due to the force calculation load imbalance.
2301 if (dd->comm->nload > 0 && dd->comm->load_step > 0)
2304 (dd->comm->load_max*dd->nnodes - dd->comm->load_sum)/
2305 (dd->comm->load_step*dd->nnodes);
2313 static void print_dd_load_av(FILE *fplog, gmx_domdec_t *dd)
2315 gmx_domdec_comm_t *comm = dd->comm;
2317 /* Only the master rank prints loads and only if we measured loads */
2318 if (!DDMASTER(dd) || comm->nload == 0)
2324 int numPpRanks = dd->nnodes;
2325 int numPmeRanks = (dd->pme_nodeid >= 0) ? comm->npmenodes : 0;
2326 int numRanks = numPpRanks + numPmeRanks;
2327 float lossFraction = 0;
2329 /* Print the average load imbalance and performance loss */
2330 if (dd->nnodes > 1 && comm->load_sum > 0)
2332 float imbalance = comm->load_max*numPpRanks/comm->load_sum - 1;
2333 lossFraction = dd_force_imb_perf_loss(dd);
2335 std::string msg = "\n Dynamic load balancing report:\n";
2336 std::string dlbStateStr;
2338 switch (dd->comm->dlbState)
2341 dlbStateStr = "DLB was off during the run per user request.";
2343 case edlbsOffForever:
2344 /* Currectly this can happen due to performance loss observed, cell size
2345 * limitations or incompatibility with other settings observed during
2346 * determineInitialDlbState(). */
2347 dlbStateStr = "DLB got disabled because it was unsuitable to use.";
2349 case edlbsOffCanTurnOn:
2350 dlbStateStr = "DLB was off during the run due to low measured imbalance.";
2352 case edlbsOffTemporarilyLocked:
2353 dlbStateStr = "DLB was locked at the end of the run due to unfinished PP-PME balancing.";
2355 case edlbsOnCanTurnOff:
2356 dlbStateStr = "DLB was turned on during the run due to measured imbalance.";
2359 dlbStateStr = "DLB was permanently on during the run per user request.";
2362 GMX_ASSERT(false, "Undocumented DLB state");
2365 msg += " " + dlbStateStr + "\n";
2366 msg += gmx::formatString(" Average load imbalance: %.1f%%.\n", imbalance*100);
2367 msg += gmx::formatString(" The balanceable part of the MD step is %d%%, load imbalance is computed from this.\n",
2368 static_cast<int>(dd_force_load_fraction(dd)*100 + 0.5));
2369 msg += gmx::formatString(" Part of the total run time spent waiting due to load imbalance: %.1f%%.\n",
2371 fprintf(fplog, "%s", msg.c_str());
2372 fprintf(stderr, "%s", msg.c_str());
2375 /* Print during what percentage of steps the load balancing was limited */
2376 bool dlbWasLimited = false;
2379 sprintf(buf, " Steps where the load balancing was limited by -rdd, -rcon and/or -dds:");
2380 for (int d = 0; d < dd->ndim; d++)
2382 int limitPercentage = (200*comm->load_lim[d] + 1)/(2*comm->nload);
2383 sprintf(buf+strlen(buf), " %c %d %%",
2384 dim2char(dd->dim[d]), limitPercentage);
2385 if (limitPercentage >= 50)
2387 dlbWasLimited = true;
2390 sprintf(buf + strlen(buf), "\n");
2391 fprintf(fplog, "%s", buf);
2392 fprintf(stderr, "%s", buf);
2395 /* Print the performance loss due to separate PME - PP rank imbalance */
2396 float lossFractionPme = 0;
2397 if (numPmeRanks > 0 && comm->load_mdf > 0 && comm->load_step > 0)
2399 float pmeForceRatio = comm->load_pme/comm->load_mdf;
2400 lossFractionPme = (comm->load_pme - comm->load_mdf)/comm->load_step;
2401 if (lossFractionPme <= 0)
2403 lossFractionPme *= numPmeRanks/static_cast<float>(numRanks);
2407 lossFractionPme *= numPpRanks/static_cast<float>(numRanks);
2409 sprintf(buf, " Average PME mesh/force load: %5.3f\n", pmeForceRatio);
2410 fprintf(fplog, "%s", buf);
2411 fprintf(stderr, "%s", buf);
2412 sprintf(buf, " Part of the total run time spent waiting due to PP/PME imbalance: %.1f %%\n", std::fabs(lossFractionPme)*100);
2413 fprintf(fplog, "%s", buf);
2414 fprintf(stderr, "%s", buf);
2416 fprintf(fplog, "\n");
2417 fprintf(stderr, "\n");
2419 if (lossFraction >= DD_PERF_LOSS_WARN)
2422 "NOTE: %.1f %% of the available CPU time was lost due to load imbalance\n"
2423 " in the domain decomposition.\n", lossFraction*100);
2426 sprintf(buf+strlen(buf), " You might want to use dynamic load balancing (option -dlb.)\n");
2428 else if (dlbWasLimited)
2430 sprintf(buf+strlen(buf), " You might want to decrease the cell size limit (options -rdd, -rcon and/or -dds).\n");
2432 fprintf(fplog, "%s\n", buf);
2433 fprintf(stderr, "%s\n", buf);
2435 if (numPmeRanks > 0 && std::fabs(lossFractionPme) >= DD_PERF_LOSS_WARN)
2438 "NOTE: %.1f %% performance was lost because the PME ranks\n"
2439 " had %s work to do than the PP ranks.\n"
2440 " You might want to %s the number of PME ranks\n"
2441 " or %s the cut-off and the grid spacing.\n",
2442 std::fabs(lossFractionPme*100),
2443 (lossFractionPme < 0) ? "less" : "more",
2444 (lossFractionPme < 0) ? "decrease" : "increase",
2445 (lossFractionPme < 0) ? "decrease" : "increase");
2446 fprintf(fplog, "%s\n", buf);
2447 fprintf(stderr, "%s\n", buf);
2451 static float dd_vol_min(gmx_domdec_t *dd)
2453 return dd->comm->load[0].cvol_min*dd->nnodes;
2456 static gmx_bool dd_load_flags(gmx_domdec_t *dd)
2458 return dd->comm->load[0].flags;
2461 static float dd_f_imbal(gmx_domdec_t *dd)
2463 if (dd->comm->load[0].sum > 0)
2465 return dd->comm->load[0].max*dd->nnodes/dd->comm->load[0].sum - 1.0f;
2469 /* Something is wrong in the cycle counting, report no load imbalance */
2474 float dd_pme_f_ratio(gmx_domdec_t *dd)
2476 /* Should only be called on the DD master rank */
2477 assert(DDMASTER(dd));
2479 if (dd->comm->load[0].mdf > 0 && dd->comm->cycl_n[ddCyclPME] > 0)
2481 return dd->comm->load[0].pme/dd->comm->load[0].mdf;
2489 static void dd_print_load(FILE *fplog, gmx_domdec_t *dd, gmx_int64_t step)
2494 flags = dd_load_flags(dd);
2498 "DD load balancing is limited by minimum cell size in dimension");
2499 for (d = 0; d < dd->ndim; d++)
2503 fprintf(fplog, " %c", dim2char(dd->dim[d]));
2506 fprintf(fplog, "\n");
2508 fprintf(fplog, "DD step %s", gmx_step_str(step, buf));
2509 if (isDlbOn(dd->comm))
2511 fprintf(fplog, " vol min/aver %5.3f%c",
2512 dd_vol_min(dd), flags ? '!' : ' ');
2516 fprintf(fplog, " load imb.: force %4.1f%%", dd_f_imbal(dd)*100);
2518 if (dd->comm->cycl_n[ddCyclPME])
2520 fprintf(fplog, " pme mesh/force %5.3f", dd_pme_f_ratio(dd));
2522 fprintf(fplog, "\n\n");
2525 static void dd_print_load_verbose(gmx_domdec_t *dd)
2527 if (isDlbOn(dd->comm))
2529 fprintf(stderr, "vol %4.2f%c ",
2530 dd_vol_min(dd), dd_load_flags(dd) ? '!' : ' ');
2534 fprintf(stderr, "imb F %2d%% ", (int)(dd_f_imbal(dd)*100+0.5));
2536 if (dd->comm->cycl_n[ddCyclPME])
2538 fprintf(stderr, "pme/F %4.2f ", dd_pme_f_ratio(dd));
2543 static void make_load_communicator(gmx_domdec_t *dd, int dim_ind, ivec loc)
2548 gmx_bool bPartOfGroup = FALSE;
2550 dim = dd->dim[dim_ind];
2551 copy_ivec(loc, loc_c);
2552 for (i = 0; i < dd->nc[dim]; i++)
2555 rank = dd_index(dd->nc, loc_c);
2556 if (rank == dd->rank)
2558 /* This process is part of the group */
2559 bPartOfGroup = TRUE;
2562 MPI_Comm_split(dd->mpi_comm_all, bPartOfGroup ? 0 : MPI_UNDEFINED, dd->rank,
2566 dd->comm->mpi_comm_load[dim_ind] = c_row;
2567 if (!isDlbDisabled(dd->comm))
2569 DDCellsizesWithDlb &cellsizes = dd->comm->cellsizesWithDlb[dim_ind];
2571 if (dd->ci[dim] == dd->master_ci[dim])
2573 /* This is the root process of this row */
2574 cellsizes.rowMaster = gmx::compat::make_unique<RowMaster>();
2576 RowMaster &rowMaster = *cellsizes.rowMaster;
2577 rowMaster.cellFrac.resize(ddCellFractionBufferSize(dd, dim_ind));
2578 rowMaster.oldCellFrac.resize(dd->nc[dim] + 1);
2579 rowMaster.isCellMin.resize(dd->nc[dim]);
2582 rowMaster.bounds.resize(dd->nc[dim]);
2584 rowMaster.buf_ncd.resize(dd->nc[dim]);
2588 /* This is not a root process, we only need to receive cell_f */
2589 cellsizes.fracRow.resize(ddCellFractionBufferSize(dd, dim_ind));
2592 if (dd->ci[dim] == dd->master_ci[dim])
2594 snew(dd->comm->load[dim_ind].load, dd->nc[dim]*DD_NLOAD_MAX);
2600 void dd_setup_dlb_resource_sharing(t_commrec *cr,
2604 int physicalnode_id_hash;
2606 MPI_Comm mpi_comm_pp_physicalnode;
2608 if (!thisRankHasDuty(cr, DUTY_PP) || gpu_id < 0)
2610 /* Only ranks with short-ranged tasks (currently) use GPUs.
2611 * If we don't have GPUs assigned, there are no resources to share.
2616 physicalnode_id_hash = gmx_physicalnode_id_hash();
2622 fprintf(debug, "dd_setup_dd_dlb_gpu_sharing:\n");
2623 fprintf(debug, "DD PP rank %d physical node hash %d gpu_id %d\n",
2624 dd->rank, physicalnode_id_hash, gpu_id);
2626 /* Split the PP communicator over the physical nodes */
2627 /* TODO: See if we should store this (before), as it's also used for
2628 * for the nodecomm summation.
2630 // TODO PhysicalNodeCommunicator could be extended/used to handle
2631 // the need for per-node per-group communicators.
2632 MPI_Comm_split(dd->mpi_comm_all, physicalnode_id_hash, dd->rank,
2633 &mpi_comm_pp_physicalnode);
2634 MPI_Comm_split(mpi_comm_pp_physicalnode, gpu_id, dd->rank,
2635 &dd->comm->mpi_comm_gpu_shared);
2636 MPI_Comm_free(&mpi_comm_pp_physicalnode);
2637 MPI_Comm_size(dd->comm->mpi_comm_gpu_shared, &dd->comm->nrank_gpu_shared);
2641 fprintf(debug, "nrank_gpu_shared %d\n", dd->comm->nrank_gpu_shared);
2644 /* Note that some ranks could share a GPU, while others don't */
2646 if (dd->comm->nrank_gpu_shared == 1)
2648 MPI_Comm_free(&dd->comm->mpi_comm_gpu_shared);
2651 GMX_UNUSED_VALUE(cr);
2652 GMX_UNUSED_VALUE(gpu_id);
2656 static void make_load_communicators(gmx_domdec_t gmx_unused *dd)
2659 int dim0, dim1, i, j;
2664 fprintf(debug, "Making load communicators\n");
2667 snew(dd->comm->load, std::max(dd->ndim, 1));
2668 snew(dd->comm->mpi_comm_load, std::max(dd->ndim, 1));
2676 make_load_communicator(dd, 0, loc);
2680 for (i = 0; i < dd->nc[dim0]; i++)
2683 make_load_communicator(dd, 1, loc);
2689 for (i = 0; i < dd->nc[dim0]; i++)
2693 for (j = 0; j < dd->nc[dim1]; j++)
2696 make_load_communicator(dd, 2, loc);
2703 fprintf(debug, "Finished making load communicators\n");
2708 /*! \brief Sets up the relation between neighboring domains and zones */
2709 static void setup_neighbor_relations(gmx_domdec_t *dd)
2711 int d, dim, i, j, m;
2713 gmx_domdec_zones_t *zones;
2714 gmx_domdec_ns_ranges_t *izone;
2716 for (d = 0; d < dd->ndim; d++)
2719 copy_ivec(dd->ci, tmp);
2720 tmp[dim] = (tmp[dim] + 1) % dd->nc[dim];
2721 dd->neighbor[d][0] = ddcoord2ddnodeid(dd, tmp);
2722 copy_ivec(dd->ci, tmp);
2723 tmp[dim] = (tmp[dim] - 1 + dd->nc[dim]) % dd->nc[dim];
2724 dd->neighbor[d][1] = ddcoord2ddnodeid(dd, tmp);
2727 fprintf(debug, "DD rank %d neighbor ranks in dir %d are + %d - %d\n",
2730 dd->neighbor[d][1]);
2734 int nzone = (1 << dd->ndim);
2735 int nizone = (1 << std::max(dd->ndim - 1, 0));
2736 assert(nizone >= 1 && nizone <= DD_MAXIZONE);
2738 zones = &dd->comm->zones;
2740 for (i = 0; i < nzone; i++)
2743 clear_ivec(zones->shift[i]);
2744 for (d = 0; d < dd->ndim; d++)
2746 zones->shift[i][dd->dim[d]] = dd_zo[i][m++];
2751 for (i = 0; i < nzone; i++)
2753 for (d = 0; d < DIM; d++)
2755 s[d] = dd->ci[d] - zones->shift[i][d];
2760 else if (s[d] >= dd->nc[d])
2766 zones->nizone = nizone;
2767 for (i = 0; i < zones->nizone; i++)
2769 assert(ddNonbondedZonePairRanges[i][0] == i);
2771 izone = &zones->izone[i];
2772 /* dd_zp3 is for 3D decomposition, for fewer dimensions use only
2773 * j-zones up to nzone.
2775 izone->j0 = std::min(ddNonbondedZonePairRanges[i][1], nzone);
2776 izone->j1 = std::min(ddNonbondedZonePairRanges[i][2], nzone);
2777 for (dim = 0; dim < DIM; dim++)
2779 if (dd->nc[dim] == 1)
2781 /* All shifts should be allowed */
2782 izone->shift0[dim] = -1;
2783 izone->shift1[dim] = 1;
2787 /* Determine the min/max j-zone shift wrt the i-zone */
2788 izone->shift0[dim] = 1;
2789 izone->shift1[dim] = -1;
2790 for (j = izone->j0; j < izone->j1; j++)
2792 int shift_diff = zones->shift[j][dim] - zones->shift[i][dim];
2793 if (shift_diff < izone->shift0[dim])
2795 izone->shift0[dim] = shift_diff;
2797 if (shift_diff > izone->shift1[dim])
2799 izone->shift1[dim] = shift_diff;
2806 if (!isDlbDisabled(dd->comm))
2808 dd->comm->cellsizesWithDlb.resize(dd->ndim);
2811 if (dd->comm->bRecordLoad)
2813 make_load_communicators(dd);
2817 static void make_pp_communicator(FILE *fplog,
2819 t_commrec gmx_unused *cr,
2820 int gmx_unused reorder)
2823 gmx_domdec_comm_t *comm;
2830 if (comm->bCartesianPP)
2832 /* Set up cartesian communication for the particle-particle part */
2835 fprintf(fplog, "Will use a Cartesian communicator: %d x %d x %d\n",
2836 dd->nc[XX], dd->nc[YY], dd->nc[ZZ]);
2839 for (int i = 0; i < DIM; i++)
2843 MPI_Cart_create(cr->mpi_comm_mygroup, DIM, dd->nc, periods, reorder,
2845 /* We overwrite the old communicator with the new cartesian one */
2846 cr->mpi_comm_mygroup = comm_cart;
2849 dd->mpi_comm_all = cr->mpi_comm_mygroup;
2850 MPI_Comm_rank(dd->mpi_comm_all, &dd->rank);
2852 if (comm->bCartesianPP_PME)
2854 /* Since we want to use the original cartesian setup for sim,
2855 * and not the one after split, we need to make an index.
2857 snew(comm->ddindex2ddnodeid, dd->nnodes);
2858 comm->ddindex2ddnodeid[dd_index(dd->nc, dd->ci)] = dd->rank;
2859 gmx_sumi(dd->nnodes, comm->ddindex2ddnodeid, cr);
2860 /* Get the rank of the DD master,
2861 * above we made sure that the master node is a PP node.
2871 MPI_Allreduce(&rank, &dd->masterrank, 1, MPI_INT, MPI_SUM, dd->mpi_comm_all);
2873 else if (comm->bCartesianPP)
2875 if (cr->npmenodes == 0)
2877 /* The PP communicator is also
2878 * the communicator for this simulation
2880 cr->mpi_comm_mysim = cr->mpi_comm_mygroup;
2882 cr->nodeid = dd->rank;
2884 MPI_Cart_coords(dd->mpi_comm_all, dd->rank, DIM, dd->ci);
2886 /* We need to make an index to go from the coordinates
2887 * to the nodeid of this simulation.
2889 snew(comm->ddindex2simnodeid, dd->nnodes);
2890 snew(buf, dd->nnodes);
2891 if (thisRankHasDuty(cr, DUTY_PP))
2893 buf[dd_index(dd->nc, dd->ci)] = cr->sim_nodeid;
2895 /* Communicate the ddindex to simulation nodeid index */
2896 MPI_Allreduce(buf, comm->ddindex2simnodeid, dd->nnodes, MPI_INT, MPI_SUM,
2897 cr->mpi_comm_mysim);
2900 /* Determine the master coordinates and rank.
2901 * The DD master should be the same node as the master of this sim.
2903 for (int i = 0; i < dd->nnodes; i++)
2905 if (comm->ddindex2simnodeid[i] == 0)
2907 ddindex2xyz(dd->nc, i, dd->master_ci);
2908 MPI_Cart_rank(dd->mpi_comm_all, dd->master_ci, &dd->masterrank);
2913 fprintf(debug, "The master rank is %d\n", dd->masterrank);
2918 /* No Cartesian communicators */
2919 /* We use the rank in dd->comm->all as DD index */
2920 ddindex2xyz(dd->nc, dd->rank, dd->ci);
2921 /* The simulation master nodeid is 0, so the DD master rank is also 0 */
2923 clear_ivec(dd->master_ci);
2930 "Domain decomposition rank %d, coordinates %d %d %d\n\n",
2931 dd->rank, dd->ci[XX], dd->ci[YY], dd->ci[ZZ]);
2936 "Domain decomposition rank %d, coordinates %d %d %d\n\n",
2937 dd->rank, dd->ci[XX], dd->ci[YY], dd->ci[ZZ]);
2941 static void receive_ddindex2simnodeid(gmx_domdec_t *dd,
2945 gmx_domdec_comm_t *comm = dd->comm;
2947 if (!comm->bCartesianPP_PME && comm->bCartesianPP)
2950 snew(comm->ddindex2simnodeid, dd->nnodes);
2951 snew(buf, dd->nnodes);
2952 if (thisRankHasDuty(cr, DUTY_PP))
2954 buf[dd_index(dd->nc, dd->ci)] = cr->sim_nodeid;
2956 /* Communicate the ddindex to simulation nodeid index */
2957 MPI_Allreduce(buf, comm->ddindex2simnodeid, dd->nnodes, MPI_INT, MPI_SUM,
2958 cr->mpi_comm_mysim);
2962 GMX_UNUSED_VALUE(dd);
2963 GMX_UNUSED_VALUE(cr);
2967 static void split_communicator(FILE *fplog, t_commrec *cr, gmx_domdec_t *dd,
2968 DdRankOrder gmx_unused rankOrder,
2969 int gmx_unused reorder)
2971 gmx_domdec_comm_t *comm;
2980 if (comm->bCartesianPP)
2982 for (i = 1; i < DIM; i++)
2984 bDiv[i] = ((cr->npmenodes*dd->nc[i]) % (dd->nnodes) == 0);
2986 if (bDiv[YY] || bDiv[ZZ])
2988 comm->bCartesianPP_PME = TRUE;
2989 /* If we have 2D PME decomposition, which is always in x+y,
2990 * we stack the PME only nodes in z.
2991 * Otherwise we choose the direction that provides the thinnest slab
2992 * of PME only nodes as this will have the least effect
2993 * on the PP communication.
2994 * But for the PME communication the opposite might be better.
2996 if (bDiv[ZZ] && (comm->npmenodes_y > 1 ||
2998 dd->nc[YY] > dd->nc[ZZ]))
3000 comm->cartpmedim = ZZ;
3004 comm->cartpmedim = YY;
3006 comm->ntot[comm->cartpmedim]
3007 += (cr->npmenodes*dd->nc[comm->cartpmedim])/dd->nnodes;
3011 fprintf(fplog, "Number of PME-only ranks (%d) is not a multiple of nx*ny (%d*%d) or nx*nz (%d*%d)\n", cr->npmenodes, dd->nc[XX], dd->nc[YY], dd->nc[XX], dd->nc[ZZ]);
3013 "Will not use a Cartesian communicator for PP <-> PME\n\n");
3017 if (comm->bCartesianPP_PME)
3025 fprintf(fplog, "Will use a Cartesian communicator for PP <-> PME: %d x %d x %d\n", comm->ntot[XX], comm->ntot[YY], comm->ntot[ZZ]);
3028 for (i = 0; i < DIM; i++)
3032 MPI_Cart_create(cr->mpi_comm_mysim, DIM, comm->ntot, periods, reorder,
3034 MPI_Comm_rank(comm_cart, &rank);
3035 if (MASTER(cr) && rank != 0)
3037 gmx_fatal(FARGS, "MPI rank 0 was renumbered by MPI_Cart_create, we do not allow this");
3040 /* With this assigment we loose the link to the original communicator
3041 * which will usually be MPI_COMM_WORLD, unless have multisim.
3043 cr->mpi_comm_mysim = comm_cart;
3044 cr->sim_nodeid = rank;
3046 MPI_Cart_coords(cr->mpi_comm_mysim, cr->sim_nodeid, DIM, dd->ci);
3050 fprintf(fplog, "Cartesian rank %d, coordinates %d %d %d\n\n",
3051 cr->sim_nodeid, dd->ci[XX], dd->ci[YY], dd->ci[ZZ]);
3054 if (dd->ci[comm->cartpmedim] < dd->nc[comm->cartpmedim])
3058 if (cr->npmenodes == 0 ||
3059 dd->ci[comm->cartpmedim] >= dd->nc[comm->cartpmedim])
3061 cr->duty = DUTY_PME;
3064 /* Split the sim communicator into PP and PME only nodes */
3065 MPI_Comm_split(cr->mpi_comm_mysim,
3066 getThisRankDuties(cr),
3067 dd_index(comm->ntot, dd->ci),
3068 &cr->mpi_comm_mygroup);
3075 case DdRankOrder::pp_pme:
3078 fprintf(fplog, "Order of the ranks: PP first, PME last\n");
3081 case DdRankOrder::interleave:
3082 /* Interleave the PP-only and PME-only ranks */
3085 fprintf(fplog, "Interleaving PP and PME ranks\n");
3087 comm->pmenodes = dd_interleaved_pme_ranks(dd);
3089 case DdRankOrder::cartesian:
3092 gmx_fatal(FARGS, "Invalid ddRankOrder=%d", static_cast<int>(rankOrder));
3095 if (dd_simnode2pmenode(dd, cr, cr->sim_nodeid) == -1)
3097 cr->duty = DUTY_PME;
3104 /* Split the sim communicator into PP and PME only nodes */
3105 MPI_Comm_split(cr->mpi_comm_mysim,
3106 getThisRankDuties(cr),
3108 &cr->mpi_comm_mygroup);
3109 MPI_Comm_rank(cr->mpi_comm_mygroup, &cr->nodeid);
3115 fprintf(fplog, "This rank does only %s work.\n\n",
3116 thisRankHasDuty(cr, DUTY_PP) ? "particle-particle" : "PME-mesh");
3120 /*! \brief Generates the MPI communicators for domain decomposition */
3121 static void make_dd_communicators(FILE *fplog, t_commrec *cr,
3122 gmx_domdec_t *dd, DdRankOrder ddRankOrder)
3124 gmx_domdec_comm_t *comm;
3129 copy_ivec(dd->nc, comm->ntot);
3131 comm->bCartesianPP = (ddRankOrder == DdRankOrder::cartesian);
3132 comm->bCartesianPP_PME = FALSE;
3134 /* Reorder the nodes by default. This might change the MPI ranks.
3135 * Real reordering is only supported on very few architectures,
3136 * Blue Gene is one of them.
3138 CartReorder = (getenv("GMX_NO_CART_REORDER") == nullptr);
3140 if (cr->npmenodes > 0)
3142 /* Split the communicator into a PP and PME part */
3143 split_communicator(fplog, cr, dd, ddRankOrder, CartReorder);
3144 if (comm->bCartesianPP_PME)
3146 /* We (possibly) reordered the nodes in split_communicator,
3147 * so it is no longer required in make_pp_communicator.
3149 CartReorder = FALSE;
3154 /* All nodes do PP and PME */
3156 /* We do not require separate communicators */
3157 cr->mpi_comm_mygroup = cr->mpi_comm_mysim;
3161 if (thisRankHasDuty(cr, DUTY_PP))
3163 /* Copy or make a new PP communicator */
3164 make_pp_communicator(fplog, dd, cr, CartReorder);
3168 receive_ddindex2simnodeid(dd, cr);
3171 if (!thisRankHasDuty(cr, DUTY_PME))
3173 /* Set up the commnuication to our PME node */
3174 dd->pme_nodeid = dd_simnode2pmenode(dd, cr, cr->sim_nodeid);
3175 dd->pme_receive_vir_ener = receive_vir_ener(dd, cr);
3178 fprintf(debug, "My pme_nodeid %d receive ener %d\n",
3179 dd->pme_nodeid, dd->pme_receive_vir_ener);
3184 dd->pme_nodeid = -1;
3189 dd->ma = gmx::compat::make_unique<AtomDistribution>(dd->nc,
3191 comm->cgs_gl.index[comm->cgs_gl.nr]);
3195 static real *get_slb_frac(FILE *fplog, const char *dir, int nc, const char *size_string)
3197 real *slb_frac, tot;
3202 if (nc > 1 && size_string != nullptr)
3206 fprintf(fplog, "Using static load balancing for the %s direction\n",
3211 for (i = 0; i < nc; i++)
3214 sscanf(size_string, "%20lf%n", &dbl, &n);
3217 gmx_fatal(FARGS, "Incorrect or not enough DD cell size entries for direction %s: '%s'", dir, size_string);
3226 fprintf(fplog, "Relative cell sizes:");
3228 for (i = 0; i < nc; i++)
3233 fprintf(fplog, " %5.3f", slb_frac[i]);
3238 fprintf(fplog, "\n");
3245 static int multi_body_bondeds_count(const gmx_mtop_t *mtop)
3248 gmx_mtop_ilistloop_t iloop;
3252 iloop = gmx_mtop_ilistloop_init(mtop);
3253 while (gmx_mtop_ilistloop_next(iloop, &il, &nmol))
3255 for (ftype = 0; ftype < F_NRE; ftype++)
3257 if ((interaction_function[ftype].flags & IF_BOND) &&
3260 n += nmol*il[ftype].nr/(1 + NRAL(ftype));
3268 static int dd_getenv(FILE *fplog, const char *env_var, int def)
3274 val = getenv(env_var);
3277 if (sscanf(val, "%20d", &nst) <= 0)
3283 fprintf(fplog, "Found env.var. %s = %s, using value %d\n",
3291 static void dd_warning(const t_commrec *cr, FILE *fplog, const char *warn_string)
3295 fprintf(stderr, "\n%s\n", warn_string);
3299 fprintf(fplog, "\n%s\n", warn_string);
3303 static void check_dd_restrictions(t_commrec *cr, const gmx_domdec_t *dd,
3304 const t_inputrec *ir, FILE *fplog)
3306 if (ir->ePBC == epbcSCREW &&
3307 (dd->nc[XX] == 1 || dd->nc[YY] > 1 || dd->nc[ZZ] > 1))
3309 gmx_fatal(FARGS, "With pbc=%s can only do domain decomposition in the x-direction", epbc_names[ir->ePBC]);
3312 if (ir->ns_type == ensSIMPLE)
3314 gmx_fatal(FARGS, "Domain decomposition does not support simple neighbor searching, use grid searching or run with one MPI rank");
3317 if (ir->nstlist == 0)
3319 gmx_fatal(FARGS, "Domain decomposition does not work with nstlist=0");
3322 if (ir->comm_mode == ecmANGULAR && ir->ePBC != epbcNONE)
3324 dd_warning(cr, fplog, "comm-mode angular will give incorrect results when the comm group partially crosses a periodic boundary");
3328 static real average_cellsize_min(gmx_domdec_t *dd, gmx_ddbox_t *ddbox)
3333 r = ddbox->box_size[XX];
3334 for (di = 0; di < dd->ndim; di++)
3337 /* Check using the initial average cell size */
3338 r = std::min(r, ddbox->box_size[d]*ddbox->skew_fac[d]/dd->nc[d]);
3344 /*! \brief Depending on the DLB initial value return the DLB switched off state or issue an error.
3346 static int forceDlbOffOrBail(int cmdlineDlbState,
3347 const std::string &reasonStr,
3351 std::string dlbNotSupportedErr = "Dynamic load balancing requested, but ";
3352 std::string dlbDisableNote = "NOTE: disabling dynamic load balancing as ";
3354 if (cmdlineDlbState == edlbsOnUser)
3356 gmx_fatal(FARGS, (dlbNotSupportedErr + reasonStr).c_str());
3358 else if (cmdlineDlbState == edlbsOffCanTurnOn)
3360 dd_warning(cr, fplog, (dlbDisableNote + reasonStr + "\n").c_str());
3362 return edlbsOffForever;
3365 /*! \brief Return the dynamic load balancer's initial state based on initial conditions and user inputs.
3367 * This function parses the parameters of "-dlb" command line option setting
3368 * corresponding state values. Then it checks the consistency of the determined
3369 * state with other run parameters and settings. As a result, the initial state
3370 * may be altered or an error may be thrown if incompatibility of options is detected.
3372 * \param [in] fplog Pointer to mdrun log file.
3373 * \param [in] cr Pointer to MPI communication object.
3374 * \param [in] dlbOption Enum value for the DLB option.
3375 * \param [in] bRecordLoad True if the load balancer is recording load information.
3376 * \param [in] mdrunOptions Options for mdrun.
3377 * \param [in] ir Pointer mdrun to input parameters.
3378 * \returns DLB initial/startup state.
3380 static int determineInitialDlbState(FILE *fplog, t_commrec *cr,
3381 DlbOption dlbOption, gmx_bool bRecordLoad,
3382 const MdrunOptions &mdrunOptions,
3383 const t_inputrec *ir)
3385 int dlbState = edlbsOffCanTurnOn;
3389 case DlbOption::turnOnWhenUseful: dlbState = edlbsOffCanTurnOn; break;
3390 case DlbOption::no: dlbState = edlbsOffUser; break;
3391 case DlbOption::yes: dlbState = edlbsOnUser; break;
3392 default: gmx_incons("Invalid dlbOption enum value");
3395 /* Reruns don't support DLB: bail or override auto mode */
3396 if (mdrunOptions.rerun)
3398 std::string reasonStr = "it is not supported in reruns.";
3399 return forceDlbOffOrBail(dlbState, reasonStr, cr, fplog);
3402 /* Unsupported integrators */
3403 if (!EI_DYNAMICS(ir->eI))
3405 auto reasonStr = gmx::formatString("it is only supported with dynamics, not with integrator '%s'.", EI(ir->eI));
3406 return forceDlbOffOrBail(dlbState, reasonStr, cr, fplog);
3409 /* Without cycle counters we can't time work to balance on */
3412 std::string reasonStr = "cycle counters unsupported or not enabled in the operating system kernel.";
3413 return forceDlbOffOrBail(dlbState, reasonStr, cr, fplog);
3416 if (mdrunOptions.reproducible)
3418 std::string reasonStr = "you started a reproducible run.";
3423 case edlbsOffForever:
3424 GMX_RELEASE_ASSERT(false, "edlbsOffForever is not a valid initial state");
3426 case edlbsOffCanTurnOn:
3427 return forceDlbOffOrBail(dlbState, reasonStr, cr, fplog);
3428 case edlbsOnCanTurnOff:
3429 GMX_RELEASE_ASSERT(false, "edlbsOffCanTurnOff is not a valid initial state");
3432 return forceDlbOffOrBail(dlbState, reasonStr + " In load balanced runs binary reproducibility cannot be ensured.", cr, fplog);
3434 gmx_fatal(FARGS, "Death horror: undefined case (%d) for load balancing choice", dlbState);
3441 static void set_dd_dim(FILE *fplog, gmx_domdec_t *dd)
3444 if (getenv("GMX_DD_ORDER_ZYX") != nullptr)
3446 /* Decomposition order z,y,x */
3449 fprintf(fplog, "Using domain decomposition order z, y, x\n");
3451 for (int dim = DIM-1; dim >= 0; dim--)
3453 if (dd->nc[dim] > 1)
3455 dd->dim[dd->ndim++] = dim;
3461 /* Decomposition order x,y,z */
3462 for (int dim = 0; dim < DIM; dim++)
3464 if (dd->nc[dim] > 1)
3466 dd->dim[dd->ndim++] = dim;
3473 /* Set dim[0] to avoid extra checks on ndim in several places */
3478 static gmx_domdec_comm_t *init_dd_comm()
3480 gmx_domdec_comm_t *comm = new gmx_domdec_comm_t;
3482 comm->n_load_have = 0;
3483 comm->n_load_collect = 0;
3485 comm->haveTurnedOffDlb = false;
3487 for (int i = 0; i < static_cast<int>(DDAtomRanges::Type::Number); i++)
3489 comm->sum_nat[i] = 0;
3493 comm->load_step = 0;
3496 clear_ivec(comm->load_lim);
3500 /* This should be replaced by a unique pointer */
3501 comm->balanceRegion = ddBalanceRegionAllocate();
3506 /*! \brief Set the cell size and interaction limits, as well as the DD grid */
3507 static void set_dd_limits_and_grid(FILE *fplog, t_commrec *cr, gmx_domdec_t *dd,
3508 const DomdecOptions &options,
3509 const MdrunOptions &mdrunOptions,
3510 const gmx_mtop_t *mtop,
3511 const t_inputrec *ir,
3513 gmx::ArrayRef<const gmx::RVec> xGlobal,
3517 real r_bonded_limit = -1;
3518 const real tenPercentMargin = 1.1;
3519 gmx_domdec_comm_t *comm = dd->comm;
3521 dd->npbcdim = ePBC2npbcdim(ir->ePBC);
3522 dd->bScrewPBC = (ir->ePBC == epbcSCREW);
3524 dd->pme_recv_f_alloc = 0;
3525 dd->pme_recv_f_buf = nullptr;
3527 /* Initialize to GPU share count to 0, might change later */
3528 comm->nrank_gpu_shared = 0;
3530 comm->dlbState = determineInitialDlbState(fplog, cr, options.dlbOption, comm->bRecordLoad, mdrunOptions, ir);
3531 dd_dlb_set_should_check_whether_to_turn_dlb_on(dd, TRUE);
3532 /* To consider turning DLB on after 2*nstlist steps we need to check
3533 * at partitioning count 3. Thus we need to increase the first count by 2.
3535 comm->ddPartioningCountFirstDlbOff += 2;
3539 fprintf(fplog, "Dynamic load balancing: %s\n",
3540 edlbs_names[comm->dlbState]);
3542 comm->bPMELoadBalDLBLimits = FALSE;
3544 /* Allocate the charge group/atom sorting struct */
3545 comm->sort = gmx::compat::make_unique<gmx_domdec_sort_t>();
3547 comm->bCGs = (ncg_mtop(mtop) < mtop->natoms);
3549 comm->bInterCGBondeds = ((ncg_mtop(mtop) > gmx_mtop_num_molecules(*mtop)) ||
3550 mtop->bIntermolecularInteractions);
3551 if (comm->bInterCGBondeds)
3553 comm->bInterCGMultiBody = (multi_body_bondeds_count(mtop) > 0);
3557 comm->bInterCGMultiBody = FALSE;
3560 dd->bInterCGcons = gmx::inter_charge_group_constraints(*mtop);
3561 dd->bInterCGsettles = gmx::inter_charge_group_settles(*mtop);
3565 /* Set the cut-off to some very large value,
3566 * so we don't need if statements everywhere in the code.
3567 * We use sqrt, since the cut-off is squared in some places.
3569 comm->cutoff = GMX_CUTOFF_INF;
3573 comm->cutoff = ir->rlist;
3575 comm->cutoff_mbody = 0;
3577 comm->cellsize_limit = 0;
3578 comm->bBondComm = FALSE;
3580 /* Atoms should be able to move by up to half the list buffer size (if > 0)
3581 * within nstlist steps. Since boundaries are allowed to displace by half
3582 * a cell size, DD cells should be at least the size of the list buffer.
3584 comm->cellsize_limit = std::max(comm->cellsize_limit,
3585 ir->rlist - std::max(ir->rvdw, ir->rcoulomb));
3587 if (comm->bInterCGBondeds)
3589 if (options.minimumCommunicationRange > 0)
3591 comm->cutoff_mbody = options.minimumCommunicationRange;
3592 if (options.useBondedCommunication)
3594 comm->bBondComm = (comm->cutoff_mbody > comm->cutoff);
3598 comm->cutoff = std::max(comm->cutoff, comm->cutoff_mbody);
3600 r_bonded_limit = comm->cutoff_mbody;
3602 else if (ir->bPeriodicMols)
3604 /* Can not easily determine the required cut-off */
3605 dd_warning(cr, fplog, "NOTE: Periodic molecules are present in this system. Because of this, the domain decomposition algorithm cannot easily determine the minimum cell size that it requires for treating bonded interactions. Instead, domain decomposition will assume that half the non-bonded cut-off will be a suitable lower bound.\n");
3606 comm->cutoff_mbody = comm->cutoff/2;
3607 r_bonded_limit = comm->cutoff_mbody;
3615 dd_bonded_cg_distance(fplog, mtop, ir, as_rvec_array(xGlobal.data()), box,
3616 options.checkBondedInteractions,
3619 gmx_bcast(sizeof(r_2b), &r_2b, cr);
3620 gmx_bcast(sizeof(r_mb), &r_mb, cr);
3622 /* We use an initial margin of 10% for the minimum cell size,
3623 * except when we are just below the non-bonded cut-off.
3625 if (options.useBondedCommunication)
3627 if (std::max(r_2b, r_mb) > comm->cutoff)
3629 r_bonded = std::max(r_2b, r_mb);
3630 r_bonded_limit = tenPercentMargin*r_bonded;
3631 comm->bBondComm = TRUE;
3636 r_bonded_limit = std::min(tenPercentMargin*r_bonded, comm->cutoff);
3638 /* We determine cutoff_mbody later */
3642 /* No special bonded communication,
3643 * simply increase the DD cut-off.
3645 r_bonded_limit = tenPercentMargin*std::max(r_2b, r_mb);
3646 comm->cutoff_mbody = r_bonded_limit;
3647 comm->cutoff = std::max(comm->cutoff, comm->cutoff_mbody);
3653 "Minimum cell size due to bonded interactions: %.3f nm\n",
3656 comm->cellsize_limit = std::max(comm->cellsize_limit, r_bonded_limit);
3660 if (dd->bInterCGcons && options.constraintCommunicationRange <= 0)
3662 /* There is a cell size limit due to the constraints (P-LINCS) */
3663 rconstr = gmx::constr_r_max(fplog, mtop, ir);
3667 "Estimated maximum distance required for P-LINCS: %.3f nm\n",
3669 if (rconstr > comm->cellsize_limit)
3671 fprintf(fplog, "This distance will limit the DD cell size, you can override this with -rcon\n");
3675 else if (options.constraintCommunicationRange > 0 && fplog)
3677 /* Here we do not check for dd->bInterCGcons,
3678 * because one can also set a cell size limit for virtual sites only
3679 * and at this point we don't know yet if there are intercg v-sites.
3682 "User supplied maximum distance required for P-LINCS: %.3f nm\n",
3683 options.constraintCommunicationRange);
3684 rconstr = options.constraintCommunicationRange;
3686 comm->cellsize_limit = std::max(comm->cellsize_limit, rconstr);
3688 comm->cgs_gl = gmx_mtop_global_cgs(mtop);
3690 if (options.numCells[XX] > 0)
3692 copy_ivec(options.numCells, dd->nc);
3693 set_dd_dim(fplog, dd);
3694 set_ddbox_cr(cr, &dd->nc, ir, box, xGlobal, ddbox);
3696 if (options.numPmeRanks >= 0)
3698 cr->npmenodes = options.numPmeRanks;
3702 /* When the DD grid is set explicitly and -npme is set to auto,
3703 * don't use PME ranks. We check later if the DD grid is
3704 * compatible with the total number of ranks.
3709 real acs = average_cellsize_min(dd, ddbox);
3710 if (acs < comm->cellsize_limit)
3714 fprintf(fplog, "ERROR: The initial cell size (%f) is smaller than the cell size limit (%f)\n", acs, comm->cellsize_limit);
3716 gmx_fatal_collective(FARGS, cr->mpi_comm_mysim, MASTER(cr),
3717 "The initial cell size (%f) is smaller than the cell size limit (%f), change options -dd, -rdd or -rcon, see the log file for details",
3718 acs, comm->cellsize_limit);
3723 set_ddbox_cr(cr, nullptr, ir, box, xGlobal, ddbox);
3725 /* We need to choose the optimal DD grid and possibly PME nodes */
3727 dd_choose_grid(fplog, cr, dd, ir, mtop, box, ddbox,
3728 options.numPmeRanks,
3729 !isDlbDisabled(comm),
3731 comm->cellsize_limit, comm->cutoff,
3732 comm->bInterCGBondeds);
3734 if (dd->nc[XX] == 0)
3737 gmx_bool bC = (dd->bInterCGcons && rconstr > r_bonded_limit);
3738 sprintf(buf, "Change the number of ranks or mdrun option %s%s%s",
3739 !bC ? "-rdd" : "-rcon",
3740 comm->dlbState != edlbsOffUser ? " or -dds" : "",
3741 bC ? " or your LINCS settings" : "");
3743 gmx_fatal_collective(FARGS, cr->mpi_comm_mysim, MASTER(cr),
3744 "There is no domain decomposition for %d ranks that is compatible with the given box and a minimum cell size of %g nm\n"
3746 "Look in the log file for details on the domain decomposition",
3747 cr->nnodes-cr->npmenodes, limit, buf);
3749 set_dd_dim(fplog, dd);
3755 "Domain decomposition grid %d x %d x %d, separate PME ranks %d\n",
3756 dd->nc[XX], dd->nc[YY], dd->nc[ZZ], cr->npmenodes);
3759 dd->nnodes = dd->nc[XX]*dd->nc[YY]*dd->nc[ZZ];
3760 if (cr->nnodes - dd->nnodes != cr->npmenodes)
3762 gmx_fatal_collective(FARGS, cr->mpi_comm_mysim, MASTER(cr),
3763 "The size of the domain decomposition grid (%d) does not match the number of ranks (%d). The total number of ranks is %d",
3764 dd->nnodes, cr->nnodes - cr->npmenodes, cr->nnodes);
3766 if (cr->npmenodes > dd->nnodes)
3768 gmx_fatal_collective(FARGS, cr->mpi_comm_mysim, MASTER(cr),
3769 "The number of separate PME ranks (%d) is larger than the number of PP ranks (%d), this is not supported.", cr->npmenodes, dd->nnodes);
3771 if (cr->npmenodes > 0)
3773 comm->npmenodes = cr->npmenodes;
3777 comm->npmenodes = dd->nnodes;
3780 if (EEL_PME(ir->coulombtype) || EVDW_PME(ir->vdwtype))
3782 /* The following choices should match those
3783 * in comm_cost_est in domdec_setup.c.
3784 * Note that here the checks have to take into account
3785 * that the decomposition might occur in a different order than xyz
3786 * (for instance through the env.var. GMX_DD_ORDER_ZYX),
3787 * in which case they will not match those in comm_cost_est,
3788 * but since that is mainly for testing purposes that's fine.
3790 if (dd->ndim >= 2 && dd->dim[0] == XX && dd->dim[1] == YY &&
3791 comm->npmenodes > dd->nc[XX] && comm->npmenodes % dd->nc[XX] == 0 &&
3792 getenv("GMX_PMEONEDD") == nullptr)
3794 comm->npmedecompdim = 2;
3795 comm->npmenodes_x = dd->nc[XX];
3796 comm->npmenodes_y = comm->npmenodes/comm->npmenodes_x;
3800 /* In case nc is 1 in both x and y we could still choose to
3801 * decompose pme in y instead of x, but we use x for simplicity.
3803 comm->npmedecompdim = 1;
3804 if (dd->dim[0] == YY)
3806 comm->npmenodes_x = 1;
3807 comm->npmenodes_y = comm->npmenodes;
3811 comm->npmenodes_x = comm->npmenodes;
3812 comm->npmenodes_y = 1;
3817 fprintf(fplog, "PME domain decomposition: %d x %d x %d\n",
3818 comm->npmenodes_x, comm->npmenodes_y, 1);
3823 comm->npmedecompdim = 0;
3824 comm->npmenodes_x = 0;
3825 comm->npmenodes_y = 0;
3828 snew(comm->slb_frac, DIM);
3829 if (isDlbDisabled(comm))
3831 comm->slb_frac[XX] = get_slb_frac(fplog, "x", dd->nc[XX], options.cellSizeX);
3832 comm->slb_frac[YY] = get_slb_frac(fplog, "y", dd->nc[YY], options.cellSizeY);
3833 comm->slb_frac[ZZ] = get_slb_frac(fplog, "z", dd->nc[ZZ], options.cellSizeZ);
3836 if (comm->bInterCGBondeds && comm->cutoff_mbody == 0)
3838 if (comm->bBondComm || !isDlbDisabled(comm))
3840 /* Set the bonded communication distance to halfway
3841 * the minimum and the maximum,
3842 * since the extra communication cost is nearly zero.
3844 real acs = average_cellsize_min(dd, ddbox);
3845 comm->cutoff_mbody = 0.5*(r_bonded + acs);
3846 if (!isDlbDisabled(comm))
3848 /* Check if this does not limit the scaling */
3849 comm->cutoff_mbody = std::min(comm->cutoff_mbody,
3850 options.dlbScaling*acs);
3852 if (!comm->bBondComm)
3854 /* Without bBondComm do not go beyond the n.b. cut-off */
3855 comm->cutoff_mbody = std::min(comm->cutoff_mbody, comm->cutoff);
3856 if (comm->cellsize_limit >= comm->cutoff)
3858 /* We don't loose a lot of efficieny
3859 * when increasing it to the n.b. cut-off.
3860 * It can even be slightly faster, because we need
3861 * less checks for the communication setup.
3863 comm->cutoff_mbody = comm->cutoff;
3866 /* Check if we did not end up below our original limit */
3867 comm->cutoff_mbody = std::max(comm->cutoff_mbody, r_bonded_limit);
3869 if (comm->cutoff_mbody > comm->cellsize_limit)
3871 comm->cellsize_limit = comm->cutoff_mbody;
3874 /* Without DLB and cutoff_mbody<cutoff, cutoff_mbody is dynamic */
3879 fprintf(debug, "Bonded atom communication beyond the cut-off: %d\n"
3880 "cellsize limit %f\n",
3881 comm->bBondComm, comm->cellsize_limit);
3886 check_dd_restrictions(cr, dd, ir, fplog);
3890 static void set_dlb_limits(gmx_domdec_t *dd)
3893 for (int d = 0; d < dd->ndim; d++)
3895 /* Set the number of pulses to the value for DLB */
3896 dd->comm->cd[d].ind.resize(dd->comm->cd[d].np_dlb);
3898 dd->comm->cellsize_min[dd->dim[d]] =
3899 dd->comm->cellsize_min_dlb[dd->dim[d]];
3904 static void turn_on_dlb(FILE *fplog, const t_commrec *cr, gmx_int64_t step)
3906 gmx_domdec_t *dd = cr->dd;
3907 gmx_domdec_comm_t *comm = dd->comm;
3909 real cellsize_min = comm->cellsize_min[dd->dim[0]];
3910 for (int d = 1; d < dd->ndim; d++)
3912 cellsize_min = std::min(cellsize_min, comm->cellsize_min[dd->dim[d]]);
3915 /* Turn off DLB if we're too close to the cell size limit. */
3916 if (cellsize_min < comm->cellsize_limit*1.05)
3918 auto str = gmx::formatString("step %" GMX_PRId64 " Measured %.1f %% performance loss due to load imbalance, "
3919 "but the minimum cell size is smaller than 1.05 times the cell size limit."
3920 "Will no longer try dynamic load balancing.\n", step, dd_force_imb_perf_loss(dd)*100);
3921 dd_warning(cr, fplog, str.c_str());
3923 comm->dlbState = edlbsOffForever;
3928 sprintf(buf, "step %" GMX_PRId64 " Turning on dynamic load balancing, because the performance loss due to load imbalance is %.1f %%.\n", step, dd_force_imb_perf_loss(dd)*100);
3929 dd_warning(cr, fplog, buf);
3930 comm->dlbState = edlbsOnCanTurnOff;
3932 /* Store the non-DLB performance, so we can check if DLB actually
3933 * improves performance.
3935 GMX_RELEASE_ASSERT(comm->cycl_n[ddCyclStep] > 0, "When we turned on DLB, we should have measured cycles");
3936 comm->cyclesPerStepBeforeDLB = comm->cycl[ddCyclStep]/comm->cycl_n[ddCyclStep];
3940 /* We can set the required cell size info here,
3941 * so we do not need to communicate this.
3942 * The grid is completely uniform.
3944 for (int d = 0; d < dd->ndim; d++)
3946 RowMaster *rowMaster = comm->cellsizesWithDlb[d].rowMaster.get();
3950 comm->load[d].sum_m = comm->load[d].sum;
3952 int nc = dd->nc[dd->dim[d]];
3953 for (int i = 0; i < nc; i++)
3955 rowMaster->cellFrac[i] = i/static_cast<real>(nc);
3958 rowMaster->bounds[i].cellFracLowerMax = i /static_cast<real>(nc);
3959 rowMaster->bounds[i].cellFracUpperMin = (i + 1)/static_cast<real>(nc);
3962 rowMaster->cellFrac[nc] = 1.0;
3967 static void turn_off_dlb(FILE *fplog, const t_commrec *cr, gmx_int64_t step)
3969 gmx_domdec_t *dd = cr->dd;
3972 sprintf(buf, "step %" GMX_PRId64 " Turning off dynamic load balancing, because it is degrading performance.\n", step);
3973 dd_warning(cr, fplog, buf);
3974 dd->comm->dlbState = edlbsOffCanTurnOn;
3975 dd->comm->haveTurnedOffDlb = true;
3976 dd->comm->ddPartioningCountFirstDlbOff = dd->ddp_count;
3979 static void turn_off_dlb_forever(FILE *fplog, const t_commrec *cr, gmx_int64_t step)
3981 GMX_RELEASE_ASSERT(cr->dd->comm->dlbState == edlbsOffCanTurnOn, "Can only turn off DLB forever when it was in the can-turn-on state");
3983 sprintf(buf, "step %" GMX_PRId64 " Will no longer try dynamic load balancing, as it degraded performance.\n", step);
3984 dd_warning(cr, fplog, buf);
3985 cr->dd->comm->dlbState = edlbsOffForever;
3988 static char *init_bLocalCG(const gmx_mtop_t *mtop)
3993 ncg = ncg_mtop(mtop);
3994 snew(bLocalCG, ncg);
3995 for (cg = 0; cg < ncg; cg++)
3997 bLocalCG[cg] = FALSE;
4003 void dd_init_bondeds(FILE *fplog,
4005 const gmx_mtop_t *mtop,
4006 const gmx_vsite_t *vsite,
4007 const t_inputrec *ir,
4008 gmx_bool bBCheck, cginfo_mb_t *cginfo_mb)
4010 gmx_domdec_comm_t *comm;
4012 dd_make_reverse_top(fplog, dd, mtop, vsite, ir, bBCheck);
4016 if (comm->bBondComm)
4018 /* Communicate atoms beyond the cut-off for bonded interactions */
4021 comm->cglink = make_charge_group_links(mtop, dd, cginfo_mb);
4023 comm->bLocalCG = init_bLocalCG(mtop);
4027 /* Only communicate atoms based on cut-off */
4028 comm->cglink = nullptr;
4029 comm->bLocalCG = nullptr;
4033 static void print_dd_settings(FILE *fplog, gmx_domdec_t *dd,
4034 const gmx_mtop_t *mtop, const t_inputrec *ir,
4035 gmx_bool bDynLoadBal, real dlb_scale,
4036 const gmx_ddbox_t *ddbox)
4038 gmx_domdec_comm_t *comm;
4044 if (fplog == nullptr)
4053 fprintf(fplog, "The maximum number of communication pulses is:");
4054 for (d = 0; d < dd->ndim; d++)
4056 fprintf(fplog, " %c %d", dim2char(dd->dim[d]), comm->cd[d].np_dlb);
4058 fprintf(fplog, "\n");
4059 fprintf(fplog, "The minimum size for domain decomposition cells is %.3f nm\n", comm->cellsize_limit);
4060 fprintf(fplog, "The requested allowed shrink of DD cells (option -dds) is: %.2f\n", dlb_scale);
4061 fprintf(fplog, "The allowed shrink of domain decomposition cells is:");
4062 for (d = 0; d < DIM; d++)
4066 if (d >= ddbox->npbcdim && dd->nc[d] == 2)
4073 comm->cellsize_min_dlb[d]/
4074 (ddbox->box_size[d]*ddbox->skew_fac[d]/dd->nc[d]);
4076 fprintf(fplog, " %c %.2f", dim2char(d), shrink);
4079 fprintf(fplog, "\n");
4083 set_dd_cell_sizes_slb(dd, ddbox, setcellsizeslbPULSE_ONLY, np);
4084 fprintf(fplog, "The initial number of communication pulses is:");
4085 for (d = 0; d < dd->ndim; d++)
4087 fprintf(fplog, " %c %d", dim2char(dd->dim[d]), np[dd->dim[d]]);
4089 fprintf(fplog, "\n");
4090 fprintf(fplog, "The initial domain decomposition cell size is:");
4091 for (d = 0; d < DIM; d++)
4095 fprintf(fplog, " %c %.2f nm",
4096 dim2char(d), dd->comm->cellsize_min[d]);
4099 fprintf(fplog, "\n\n");
4102 gmx_bool bInterCGVsites = count_intercg_vsites(mtop);
4104 if (comm->bInterCGBondeds ||
4106 dd->bInterCGcons || dd->bInterCGsettles)
4108 fprintf(fplog, "The maximum allowed distance for charge groups involved in interactions is:\n");
4109 fprintf(fplog, "%40s %-7s %6.3f nm\n",
4110 "non-bonded interactions", "", comm->cutoff);
4114 limit = dd->comm->cellsize_limit;
4118 if (dynamic_dd_box(ddbox, ir))
4120 fprintf(fplog, "(the following are initial values, they could change due to box deformation)\n");
4122 limit = dd->comm->cellsize_min[XX];
4123 for (d = 1; d < DIM; d++)
4125 limit = std::min(limit, dd->comm->cellsize_min[d]);
4129 if (comm->bInterCGBondeds)
4131 fprintf(fplog, "%40s %-7s %6.3f nm\n",
4132 "two-body bonded interactions", "(-rdd)",
4133 std::max(comm->cutoff, comm->cutoff_mbody));
4134 fprintf(fplog, "%40s %-7s %6.3f nm\n",
4135 "multi-body bonded interactions", "(-rdd)",
4136 (comm->bBondComm || isDlbOn(dd->comm)) ? comm->cutoff_mbody : std::min(comm->cutoff, limit));
4140 fprintf(fplog, "%40s %-7s %6.3f nm\n",
4141 "virtual site constructions", "(-rcon)", limit);
4143 if (dd->bInterCGcons || dd->bInterCGsettles)
4145 sprintf(buf, "atoms separated by up to %d constraints",
4147 fprintf(fplog, "%40s %-7s %6.3f nm\n",
4148 buf, "(-rcon)", limit);
4150 fprintf(fplog, "\n");
4156 static void set_cell_limits_dlb(gmx_domdec_t *dd,
4158 const t_inputrec *ir,
4159 const gmx_ddbox_t *ddbox)
4161 gmx_domdec_comm_t *comm;
4162 int d, dim, npulse, npulse_d_max, npulse_d;
4167 bNoCutOff = (ir->rvdw == 0 || ir->rcoulomb == 0);
4169 /* Determine the maximum number of comm. pulses in one dimension */
4171 comm->cellsize_limit = std::max(comm->cellsize_limit, comm->cutoff_mbody);
4173 /* Determine the maximum required number of grid pulses */
4174 if (comm->cellsize_limit >= comm->cutoff)
4176 /* Only a single pulse is required */
4179 else if (!bNoCutOff && comm->cellsize_limit > 0)
4181 /* We round down slightly here to avoid overhead due to the latency
4182 * of extra communication calls when the cut-off
4183 * would be only slightly longer than the cell size.
4184 * Later cellsize_limit is redetermined,
4185 * so we can not miss interactions due to this rounding.
4187 npulse = (int)(0.96 + comm->cutoff/comm->cellsize_limit);
4191 /* There is no cell size limit */
4192 npulse = std::max(dd->nc[XX]-1, std::max(dd->nc[YY]-1, dd->nc[ZZ]-1));
4195 if (!bNoCutOff && npulse > 1)
4197 /* See if we can do with less pulses, based on dlb_scale */
4199 for (d = 0; d < dd->ndim; d++)
4202 npulse_d = (int)(1 + dd->nc[dim]*comm->cutoff
4203 /(ddbox->box_size[dim]*ddbox->skew_fac[dim]*dlb_scale));
4204 npulse_d_max = std::max(npulse_d_max, npulse_d);
4206 npulse = std::min(npulse, npulse_d_max);
4209 /* This env var can override npulse */
4210 d = dd_getenv(debug, "GMX_DD_NPULSE", 0);
4217 comm->bVacDLBNoLimit = (ir->ePBC == epbcNONE);
4218 for (d = 0; d < dd->ndim; d++)
4220 comm->cd[d].np_dlb = std::min(npulse, dd->nc[dd->dim[d]]-1);
4221 comm->maxpulse = std::max(comm->maxpulse, comm->cd[d].np_dlb);
4222 if (comm->cd[d].np_dlb < dd->nc[dd->dim[d]]-1)
4224 comm->bVacDLBNoLimit = FALSE;
4228 /* cellsize_limit is set for LINCS in init_domain_decomposition */
4229 if (!comm->bVacDLBNoLimit)
4231 comm->cellsize_limit = std::max(comm->cellsize_limit,
4232 comm->cutoff/comm->maxpulse);
4234 comm->cellsize_limit = std::max(comm->cellsize_limit, comm->cutoff_mbody);
4235 /* Set the minimum cell size for each DD dimension */
4236 for (d = 0; d < dd->ndim; d++)
4238 if (comm->bVacDLBNoLimit ||
4239 comm->cd[d].np_dlb*comm->cellsize_limit >= comm->cutoff)
4241 comm->cellsize_min_dlb[dd->dim[d]] = comm->cellsize_limit;
4245 comm->cellsize_min_dlb[dd->dim[d]] =
4246 comm->cutoff/comm->cd[d].np_dlb;
4249 if (comm->cutoff_mbody <= 0)
4251 comm->cutoff_mbody = std::min(comm->cutoff, comm->cellsize_limit);
4259 gmx_bool dd_bonded_molpbc(const gmx_domdec_t *dd, int ePBC)
4261 /* If each molecule is a single charge group
4262 * or we use domain decomposition for each periodic dimension,
4263 * we do not need to take pbc into account for the bonded interactions.
4265 return (ePBC != epbcNONE && dd->comm->bInterCGBondeds &&
4268 (dd->nc[ZZ] > 1 || ePBC == epbcXY)));
4271 /*! \brief Sets grid size limits and PP-PME setup, prints settings to log */
4272 static void set_ddgrid_parameters(FILE *fplog, gmx_domdec_t *dd, real dlb_scale,
4273 const gmx_mtop_t *mtop, const t_inputrec *ir,
4274 const gmx_ddbox_t *ddbox)
4276 gmx_domdec_comm_t *comm;
4282 if (EEL_PME(ir->coulombtype) || EVDW_PME(ir->vdwtype))
4284 init_ddpme(dd, &comm->ddpme[0], 0);
4285 if (comm->npmedecompdim >= 2)
4287 init_ddpme(dd, &comm->ddpme[1], 1);
4292 comm->npmenodes = 0;
4293 if (dd->pme_nodeid >= 0)
4295 gmx_fatal_collective(FARGS, dd->mpi_comm_all, DDMASTER(dd),
4296 "Can not have separate PME ranks without PME electrostatics");
4302 fprintf(debug, "The DD cut-off is %f\n", comm->cutoff);
4304 if (!isDlbDisabled(comm))
4306 set_cell_limits_dlb(dd, dlb_scale, ir, ddbox);
4309 print_dd_settings(fplog, dd, mtop, ir, isDlbOn(comm), dlb_scale, ddbox);
4310 if (comm->dlbState == edlbsOffCanTurnOn)
4314 fprintf(fplog, "When dynamic load balancing gets turned on, these settings will change to:\n");
4316 print_dd_settings(fplog, dd, mtop, ir, TRUE, dlb_scale, ddbox);
4319 if (ir->ePBC == epbcNONE)
4321 vol_frac = 1 - 1/(double)dd->nnodes;
4326 (1 + comm_box_frac(dd->nc, comm->cutoff, ddbox))/(double)dd->nnodes;
4330 fprintf(debug, "Volume fraction for all DD zones: %f\n", vol_frac);
4332 natoms_tot = comm->cgs_gl.index[comm->cgs_gl.nr];
4334 dd->ga2la = ga2la_init(natoms_tot, static_cast<int>(vol_frac*natoms_tot));
4337 /*! \brief Set some important DD parameters that can be modified by env.vars */
4338 static void set_dd_envvar_options(FILE *fplog, gmx_domdec_t *dd, int rank_mysim)
4340 gmx_domdec_comm_t *comm = dd->comm;
4342 dd->bSendRecv2 = dd_getenv(fplog, "GMX_DD_USE_SENDRECV2", 0);
4343 comm->dlb_scale_lim = dd_getenv(fplog, "GMX_DLB_MAX_BOX_SCALING", 10);
4344 comm->eFlop = dd_getenv(fplog, "GMX_DLB_BASED_ON_FLOPS", 0);
4345 int recload = dd_getenv(fplog, "GMX_DD_RECORD_LOAD", 1);
4346 comm->nstDDDump = dd_getenv(fplog, "GMX_DD_NST_DUMP", 0);
4347 comm->nstDDDumpGrid = dd_getenv(fplog, "GMX_DD_NST_DUMP_GRID", 0);
4348 comm->DD_debug = dd_getenv(fplog, "GMX_DD_DEBUG", 0);
4350 if (dd->bSendRecv2 && fplog)
4352 fprintf(fplog, "Will use two sequential MPI_Sendrecv calls instead of two simultaneous non-blocking MPI_Irecv and MPI_Isend pairs for constraint and vsite communication\n");
4359 fprintf(fplog, "Will load balance based on FLOP count\n");
4361 if (comm->eFlop > 1)
4363 srand(1 + rank_mysim);
4365 comm->bRecordLoad = TRUE;
4369 comm->bRecordLoad = (wallcycle_have_counter() && recload > 0);
4373 DomdecOptions::DomdecOptions() :
4374 checkBondedInteractions(TRUE),
4375 useBondedCommunication(TRUE),
4377 rankOrder(DdRankOrder::pp_pme),
4378 minimumCommunicationRange(0),
4379 constraintCommunicationRange(0),
4380 dlbOption(DlbOption::turnOnWhenUseful),
4386 clear_ivec(numCells);
4389 gmx_domdec_t *init_domain_decomposition(FILE *fplog, t_commrec *cr,
4390 const DomdecOptions &options,
4391 const MdrunOptions &mdrunOptions,
4392 const gmx_mtop_t *mtop,
4393 const t_inputrec *ir,
4395 gmx::ArrayRef<const gmx::RVec> xGlobal)
4402 "\nInitializing Domain Decomposition on %d ranks\n", cr->nnodes);
4405 dd = new gmx_domdec_t;
4407 dd->comm = init_dd_comm();
4409 /* Initialize DD paritioning counters */
4410 dd->comm->partition_step = INT_MIN;
4413 set_dd_envvar_options(fplog, dd, cr->nodeid);
4415 gmx_ddbox_t ddbox = {0};
4416 set_dd_limits_and_grid(fplog, cr, dd, options, mdrunOptions,
4421 make_dd_communicators(fplog, cr, dd, options.rankOrder);
4423 if (thisRankHasDuty(cr, DUTY_PP))
4425 set_ddgrid_parameters(fplog, dd, options.dlbScaling, mtop, ir, &ddbox);
4427 setup_neighbor_relations(dd);
4430 /* Set overallocation to avoid frequent reallocation of arrays */
4431 set_over_alloc_dd(TRUE);
4433 clear_dd_cycle_counts(dd);
4438 static gmx_bool test_dd_cutoff(t_commrec *cr,
4439 t_state *state, const t_inputrec *ir,
4450 set_ddbox(dd, false, ir, state->box, true, state->x, &ddbox);
4454 for (d = 0; d < dd->ndim; d++)
4458 inv_cell_size = DD_CELL_MARGIN*dd->nc[dim]/ddbox.box_size[dim];
4459 if (dynamic_dd_box(&ddbox, ir))
4461 inv_cell_size *= DD_PRES_SCALE_MARGIN;
4464 np = 1 + (int)(cutoff_req*inv_cell_size*ddbox.skew_fac[dim]);
4466 if (!isDlbDisabled(dd->comm) && (dim < ddbox.npbcdim) && (dd->comm->cd[d].np_dlb > 0))
4468 if (np > dd->comm->cd[d].np_dlb)
4473 /* If a current local cell size is smaller than the requested
4474 * cut-off, we could still fix it, but this gets very complicated.
4475 * Without fixing here, we might actually need more checks.
4477 if ((dd->comm->cell_x1[dim] - dd->comm->cell_x0[dim])*ddbox.skew_fac[dim]*dd->comm->cd[d].np_dlb < cutoff_req)
4484 if (!isDlbDisabled(dd->comm))
4486 /* If DLB is not active yet, we don't need to check the grid jumps.
4487 * Actually we shouldn't, because then the grid jump data is not set.
4489 if (isDlbOn(dd->comm) &&
4490 check_grid_jump(0, dd, cutoff_req, &ddbox, FALSE))
4495 gmx_sumi(1, &LocallyLimited, cr);
4497 if (LocallyLimited > 0)
4506 gmx_bool change_dd_cutoff(t_commrec *cr, t_state *state, const t_inputrec *ir,
4509 gmx_bool bCutoffAllowed;
4511 bCutoffAllowed = test_dd_cutoff(cr, state, ir, cutoff_req);
4515 cr->dd->comm->cutoff = cutoff_req;
4518 return bCutoffAllowed;
4521 void set_dd_dlb_max_cutoff(t_commrec *cr, real cutoff)
4523 gmx_domdec_comm_t *comm;
4525 comm = cr->dd->comm;
4527 /* Turn on the DLB limiting (might have been on already) */
4528 comm->bPMELoadBalDLBLimits = TRUE;
4530 /* Change the cut-off limit */
4531 comm->PMELoadBal_max_cutoff = cutoff;
4535 fprintf(debug, "PME load balancing set a limit to the DLB staggering such that a %f cut-off will continue to fit\n",
4536 comm->PMELoadBal_max_cutoff);
4540 /* Sets whether we should later check the load imbalance data, so that
4541 * we can trigger dynamic load balancing if enough imbalance has
4544 * Used after PME load balancing unlocks DLB, so that the check
4545 * whether DLB will be useful can happen immediately.
4547 static void dd_dlb_set_should_check_whether_to_turn_dlb_on(gmx_domdec_t *dd, gmx_bool bValue)
4549 if (dd->comm->dlbState == edlbsOffCanTurnOn)
4551 dd->comm->bCheckWhetherToTurnDlbOn = bValue;
4555 /* Store the DD partitioning count, so we can ignore cycle counts
4556 * over the next nstlist steps, which are often slower.
4558 dd->comm->ddPartioningCountFirstDlbOff = dd->ddp_count;
4563 /* Returns if we should check whether there has been enough load
4564 * imbalance to trigger dynamic load balancing.
4566 static gmx_bool dd_dlb_get_should_check_whether_to_turn_dlb_on(gmx_domdec_t *dd)
4568 if (dd->comm->dlbState != edlbsOffCanTurnOn)
4573 if (dd->ddp_count <= dd->comm->ddPartioningCountFirstDlbOff)
4575 /* We ignore the first nstlist steps at the start of the run
4576 * or after PME load balancing or after turning DLB off, since
4577 * these often have extra allocation or cache miss overhead.
4582 if (dd->comm->cycl_n[ddCyclStep] == 0)
4584 /* We can have zero timed steps when dd_partition_system is called
4585 * more than once at the same step, e.g. with replica exchange.
4586 * Turning on DLB would trigger an assertion failure later, but is
4587 * also useless right after exchanging replicas.
4592 /* We should check whether we should use DLB directly after
4594 if (dd->comm->bCheckWhetherToTurnDlbOn)
4596 /* This flag was set when the PME load-balancing routines
4597 unlocked DLB, and should now be cleared. */
4598 dd_dlb_set_should_check_whether_to_turn_dlb_on(dd, FALSE);
4601 /* We check whether we should use DLB every c_checkTurnDlbOnInterval
4602 * partitionings (we do not do this every partioning, so that we
4603 * avoid excessive communication). */
4604 if (dd->comm->n_load_have % c_checkTurnDlbOnInterval == c_checkTurnDlbOnInterval - 1)
4612 gmx_bool dd_dlb_is_on(const gmx_domdec_t *dd)
4614 return isDlbOn(dd->comm);
4617 gmx_bool dd_dlb_is_locked(const gmx_domdec_t *dd)
4619 return (dd->comm->dlbState == edlbsOffTemporarilyLocked);
4622 void dd_dlb_lock(gmx_domdec_t *dd)
4624 /* We can only lock the DLB when it is set to auto, otherwise don't do anything */
4625 if (dd->comm->dlbState == edlbsOffCanTurnOn)
4627 dd->comm->dlbState = edlbsOffTemporarilyLocked;
4631 void dd_dlb_unlock(gmx_domdec_t *dd)
4633 /* We can only lock the DLB when it is set to auto, otherwise don't do anything */
4634 if (dd->comm->dlbState == edlbsOffTemporarilyLocked)
4636 dd->comm->dlbState = edlbsOffCanTurnOn;
4637 dd_dlb_set_should_check_whether_to_turn_dlb_on(dd, TRUE);
4641 static void merge_cg_buffers(int ncell,
4642 gmx_domdec_comm_dim_t *cd, int pulse,
4644 gmx::ArrayRef<int> index_gl,
4646 rvec *cg_cm, rvec *recv_vr,
4647 gmx::ArrayRef<int> cgindex,
4648 cginfo_mb_t *cginfo_mb, int *cginfo)
4650 gmx_domdec_ind_t *ind, *ind_p;
4651 int p, cell, c, cg, cg0, cg1, cg_gl, nat;
4652 int shift, shift_at;
4654 ind = &cd->ind[pulse];
4656 /* First correct the already stored data */
4657 shift = ind->nrecv[ncell];
4658 for (cell = ncell-1; cell >= 0; cell--)
4660 shift -= ind->nrecv[cell];
4663 /* Move the cg's present from previous grid pulses */
4664 cg0 = ncg_cell[ncell+cell];
4665 cg1 = ncg_cell[ncell+cell+1];
4666 cgindex[cg1+shift] = cgindex[cg1];
4667 for (cg = cg1-1; cg >= cg0; cg--)
4669 index_gl[cg+shift] = index_gl[cg];
4670 copy_rvec(cg_cm[cg], cg_cm[cg+shift]);
4671 cgindex[cg+shift] = cgindex[cg];
4672 cginfo[cg+shift] = cginfo[cg];
4674 /* Correct the already stored send indices for the shift */
4675 for (p = 1; p <= pulse; p++)
4677 ind_p = &cd->ind[p];
4679 for (c = 0; c < cell; c++)
4681 cg0 += ind_p->nsend[c];
4683 cg1 = cg0 + ind_p->nsend[cell];
4684 for (cg = cg0; cg < cg1; cg++)
4686 ind_p->index[cg] += shift;
4692 /* Merge in the communicated buffers */
4696 for (cell = 0; cell < ncell; cell++)
4698 cg1 = ncg_cell[ncell+cell+1] + shift;
4701 /* Correct the old cg indices */
4702 for (cg = ncg_cell[ncell+cell]; cg < cg1; cg++)
4704 cgindex[cg+1] += shift_at;
4707 for (cg = 0; cg < ind->nrecv[cell]; cg++)
4709 /* Copy this charge group from the buffer */
4710 index_gl[cg1] = recv_i[cg0];
4711 copy_rvec(recv_vr[cg0], cg_cm[cg1]);
4712 /* Add it to the cgindex */
4713 cg_gl = index_gl[cg1];
4714 cginfo[cg1] = ddcginfo(cginfo_mb, cg_gl);
4715 nat = GET_CGINFO_NATOMS(cginfo[cg1]);
4716 cgindex[cg1+1] = cgindex[cg1] + nat;
4721 shift += ind->nrecv[cell];
4722 ncg_cell[ncell+cell+1] = cg1;
4726 static void make_cell2at_index(gmx_domdec_comm_dim_t *cd,
4729 const gmx::RangePartitioning &atomGroups)
4731 /* Store the atom block boundaries for easy copying of communication buffers
4733 int g = atomGroupStart;
4734 for (int zone = 0; zone < nzone; zone++)
4736 for (gmx_domdec_ind_t &ind : cd->ind)
4738 const auto range = atomGroups.subRange(g, g + ind.nrecv[zone]);
4739 ind.cell2at0[zone] = range.begin();
4740 ind.cell2at1[zone] = range.end();
4741 g += ind.nrecv[zone];
4746 static gmx_bool missing_link(t_blocka *link, int cg_gl, const char *bLocalCG)
4752 for (i = link->index[cg_gl]; i < link->index[cg_gl+1]; i++)
4754 if (!bLocalCG[link->a[i]])
4763 /* Domain corners for communication, a maximum of 4 i-zones see a j domain */
4765 real c[DIM][4]; /* the corners for the non-bonded communication */
4766 real cr0; /* corner for rounding */
4767 real cr1[4]; /* corners for rounding */
4768 real bc[DIM]; /* corners for bounded communication */
4769 real bcr1; /* corner for rounding for bonded communication */
4772 /* Determine the corners of the domain(s) we are communicating with */
4774 set_dd_corners(const gmx_domdec_t *dd,
4775 int dim0, int dim1, int dim2,
4779 const gmx_domdec_comm_t *comm;
4780 const gmx_domdec_zones_t *zones;
4785 zones = &comm->zones;
4787 /* Keep the compiler happy */
4791 /* The first dimension is equal for all cells */
4792 c->c[0][0] = comm->cell_x0[dim0];
4795 c->bc[0] = c->c[0][0];
4800 /* This cell row is only seen from the first row */
4801 c->c[1][0] = comm->cell_x0[dim1];
4802 /* All rows can see this row */
4803 c->c[1][1] = comm->cell_x0[dim1];
4804 if (isDlbOn(dd->comm))
4806 c->c[1][1] = std::max(comm->cell_x0[dim1], comm->zone_d1[1].mch0);
4809 /* For the multi-body distance we need the maximum */
4810 c->bc[1] = std::max(comm->cell_x0[dim1], comm->zone_d1[1].p1_0);
4813 /* Set the upper-right corner for rounding */
4814 c->cr0 = comm->cell_x1[dim0];
4819 for (j = 0; j < 4; j++)
4821 c->c[2][j] = comm->cell_x0[dim2];
4823 if (isDlbOn(dd->comm))
4825 /* Use the maximum of the i-cells that see a j-cell */
4826 for (i = 0; i < zones->nizone; i++)
4828 for (j = zones->izone[i].j0; j < zones->izone[i].j1; j++)
4833 std::max(c->c[2][j-4],
4834 comm->zone_d2[zones->shift[i][dim0]][zones->shift[i][dim1]].mch0);
4840 /* For the multi-body distance we need the maximum */
4841 c->bc[2] = comm->cell_x0[dim2];
4842 for (i = 0; i < 2; i++)
4844 for (j = 0; j < 2; j++)
4846 c->bc[2] = std::max(c->bc[2], comm->zone_d2[i][j].p1_0);
4852 /* Set the upper-right corner for rounding */
4853 /* Cell (0,0,0) and cell (1,0,0) can see cell 4 (0,1,1)
4854 * Only cell (0,0,0) can see cell 7 (1,1,1)
4856 c->cr1[0] = comm->cell_x1[dim1];
4857 c->cr1[3] = comm->cell_x1[dim1];
4858 if (isDlbOn(dd->comm))
4860 c->cr1[0] = std::max(comm->cell_x1[dim1], comm->zone_d1[1].mch1);
4863 /* For the multi-body distance we need the maximum */
4864 c->bcr1 = std::max(comm->cell_x1[dim1], comm->zone_d1[1].p1_1);
4871 /* Add the atom groups we need to send in this pulse from this zone to
4872 * \p localAtomGroups and \p work
4875 get_zone_pulse_cgs(gmx_domdec_t *dd,
4876 int zonei, int zone,
4878 gmx::ArrayRef<const int> globalAtomGroupIndices,
4879 const gmx::RangePartitioning &atomGroups,
4880 int dim, int dim_ind,
4881 int dim0, int dim1, int dim2,
4882 real r_comm2, real r_bcomm2,
4884 bool distanceIsTriclinic,
4886 real skew_fac2_d, real skew_fac_01,
4887 rvec *v_d, rvec *v_0, rvec *v_1,
4888 const dd_corners_t *c,
4889 const rvec sf2_round,
4890 gmx_bool bDistBonded,
4896 std::vector<int> *localAtomGroups,
4897 dd_comm_setup_work_t *work)
4899 gmx_domdec_comm_t *comm;
4901 gmx_bool bDistMB_pulse;
4903 real r2, rb2, r, tric_sh;
4910 bScrew = (dd->bScrewPBC && dim == XX);
4912 bDistMB_pulse = (bDistMB && bDistBonded);
4914 /* Unpack the work data */
4915 std::vector<int> &ibuf = work->atomGroupBuffer;
4916 std::vector<gmx::RVec> &vbuf = work->positionBuffer;
4920 for (cg = cg0; cg < cg1; cg++)
4924 if (!distanceIsTriclinic)
4926 /* Rectangular direction, easy */
4927 r = cg_cm[cg][dim] - c->c[dim_ind][zone];
4934 r = cg_cm[cg][dim] - c->bc[dim_ind];
4940 /* Rounding gives at most a 16% reduction
4941 * in communicated atoms
4943 if (dim_ind >= 1 && (zonei == 1 || zonei == 2))
4945 r = cg_cm[cg][dim0] - c->cr0;
4946 /* This is the first dimension, so always r >= 0 */
4953 if (dim_ind == 2 && (zonei == 2 || zonei == 3))
4955 r = cg_cm[cg][dim1] - c->cr1[zone];
4962 r = cg_cm[cg][dim1] - c->bcr1;
4972 /* Triclinic direction, more complicated */
4975 /* Rounding, conservative as the skew_fac multiplication
4976 * will slightly underestimate the distance.
4978 if (dim_ind >= 1 && (zonei == 1 || zonei == 2))
4980 rn[dim0] = cg_cm[cg][dim0] - c->cr0;
4981 for (i = dim0+1; i < DIM; i++)
4983 rn[dim0] -= cg_cm[cg][i]*v_0[i][dim0];
4985 r2 = rn[dim0]*rn[dim0]*sf2_round[dim0];
4988 rb[dim0] = rn[dim0];
4991 /* Take care that the cell planes along dim0 might not
4992 * be orthogonal to those along dim1 and dim2.
4994 for (i = 1; i <= dim_ind; i++)
4997 if (normal[dim0][dimd] > 0)
4999 rn[dimd] -= rn[dim0]*normal[dim0][dimd];
5002 rb[dimd] -= rb[dim0]*normal[dim0][dimd];
5007 if (dim_ind == 2 && (zonei == 2 || zonei == 3))
5009 rn[dim1] += cg_cm[cg][dim1] - c->cr1[zone];
5011 for (i = dim1+1; i < DIM; i++)
5013 tric_sh -= cg_cm[cg][i]*v_1[i][dim1];
5015 rn[dim1] += tric_sh;
5018 r2 += rn[dim1]*rn[dim1]*sf2_round[dim1];
5019 /* Take care of coupling of the distances
5020 * to the planes along dim0 and dim1 through dim2.
5022 r2 -= rn[dim0]*rn[dim1]*skew_fac_01;
5023 /* Take care that the cell planes along dim1
5024 * might not be orthogonal to that along dim2.
5026 if (normal[dim1][dim2] > 0)
5028 rn[dim2] -= rn[dim1]*normal[dim1][dim2];
5034 cg_cm[cg][dim1] - c->bcr1 + tric_sh;
5037 rb2 += rb[dim1]*rb[dim1]*sf2_round[dim1];
5038 /* Take care of coupling of the distances
5039 * to the planes along dim0 and dim1 through dim2.
5041 rb2 -= rb[dim0]*rb[dim1]*skew_fac_01;
5042 /* Take care that the cell planes along dim1
5043 * might not be orthogonal to that along dim2.
5045 if (normal[dim1][dim2] > 0)
5047 rb[dim2] -= rb[dim1]*normal[dim1][dim2];
5052 /* The distance along the communication direction */
5053 rn[dim] += cg_cm[cg][dim] - c->c[dim_ind][zone];
5055 for (i = dim+1; i < DIM; i++)
5057 tric_sh -= cg_cm[cg][i]*v_d[i][dim];
5062 r2 += rn[dim]*rn[dim]*skew_fac2_d;
5063 /* Take care of coupling of the distances
5064 * to the planes along dim0 and dim1 through dim2.
5066 if (dim_ind == 1 && zonei == 1)
5068 r2 -= rn[dim0]*rn[dim]*skew_fac_01;
5074 rb[dim] += cg_cm[cg][dim] - c->bc[dim_ind] + tric_sh;
5077 rb2 += rb[dim]*rb[dim]*skew_fac2_d;
5078 /* Take care of coupling of the distances
5079 * to the planes along dim0 and dim1 through dim2.
5081 if (dim_ind == 1 && zonei == 1)
5083 rb2 -= rb[dim0]*rb[dim]*skew_fac_01;
5091 ((bDistMB && rb2 < r_bcomm2) ||
5092 (bDist2B && r2 < r_bcomm2)) &&
5094 (GET_CGINFO_BOND_INTER(cginfo[cg]) &&
5095 missing_link(comm->cglink, globalAtomGroupIndices[cg],
5098 /* Store the local and global atom group indices and position */
5099 localAtomGroups->push_back(cg);
5100 ibuf.push_back(globalAtomGroupIndices[cg]);
5104 if (dd->ci[dim] == 0)
5106 /* Correct cg_cm for pbc */
5107 rvec_add(cg_cm[cg], box[dim], posPbc);
5110 posPbc[YY] = box[YY][YY] - posPbc[YY];
5111 posPbc[ZZ] = box[ZZ][ZZ] - posPbc[ZZ];
5116 copy_rvec(cg_cm[cg], posPbc);
5118 vbuf.emplace_back(posPbc[XX], posPbc[YY], posPbc[ZZ]);
5120 nat += atomGroups.block(cg).size();
5125 work->nsend_zone = nsend_z;
5128 static void clearCommSetupData(dd_comm_setup_work_t *work)
5130 work->localAtomGroupBuffer.clear();
5131 work->atomGroupBuffer.clear();
5132 work->positionBuffer.clear();
5134 work->nsend_zone = 0;
5137 static void setup_dd_communication(gmx_domdec_t *dd,
5138 matrix box, gmx_ddbox_t *ddbox,
5140 t_state *state, PaddedRVecVector *f)
5142 int dim_ind, dim, dim0, dim1, dim2, dimd, nat_tot;
5143 int nzone, nzone_send, zone, zonei, cg0, cg1;
5144 int c, i, cg, cg_gl, nrcg;
5145 int *zone_cg_range, pos_cg;
5146 gmx_domdec_comm_t *comm;
5147 gmx_domdec_zones_t *zones;
5148 gmx_domdec_comm_dim_t *cd;
5149 cginfo_mb_t *cginfo_mb;
5150 gmx_bool bBondComm, bDist2B, bDistMB, bDistBonded;
5151 real r_comm2, r_bcomm2;
5152 dd_corners_t corners;
5153 rvec *cg_cm, *normal, *v_d, *v_0 = nullptr, *v_1 = nullptr;
5154 real skew_fac2_d, skew_fac_01;
5159 fprintf(debug, "Setting up DD communication\n");
5164 if (comm->dth.empty())
5166 /* Initialize the thread data.
5167 * This can not be done in init_domain_decomposition,
5168 * as the numbers of threads is determined later.
5170 int numThreads = gmx_omp_nthreads_get(emntDomdec);
5171 comm->dth.resize(numThreads);
5174 switch (fr->cutoff_scheme)
5180 cg_cm = as_rvec_array(state->x.data());
5183 gmx_incons("unimplemented");
5186 bBondComm = comm->bBondComm;
5188 /* Do we need to determine extra distances for multi-body bondeds? */
5189 bDistMB = (comm->bInterCGMultiBody && isDlbOn(dd->comm) && dd->ndim > 1);
5191 /* Do we need to determine extra distances for only two-body bondeds? */
5192 bDist2B = (bBondComm && !bDistMB);
5194 r_comm2 = gmx::square(comm->cutoff);
5195 r_bcomm2 = gmx::square(comm->cutoff_mbody);
5199 fprintf(debug, "bBondComm %d, r_bc %f\n", bBondComm, std::sqrt(r_bcomm2));
5202 zones = &comm->zones;
5205 dim1 = (dd->ndim >= 2 ? dd->dim[1] : -1);
5206 dim2 = (dd->ndim >= 3 ? dd->dim[2] : -1);
5208 set_dd_corners(dd, dim0, dim1, dim2, bDistMB, &corners);
5210 /* Triclinic stuff */
5211 normal = ddbox->normal;
5215 v_0 = ddbox->v[dim0];
5216 if (ddbox->tric_dir[dim0] && ddbox->tric_dir[dim1])
5218 /* Determine the coupling coefficient for the distances
5219 * to the cell planes along dim0 and dim1 through dim2.
5220 * This is required for correct rounding.
5223 ddbox->v[dim0][dim1+1][dim0]*ddbox->v[dim1][dim1+1][dim1];
5226 fprintf(debug, "\nskew_fac_01 %f\n", skew_fac_01);
5232 v_1 = ddbox->v[dim1];
5235 zone_cg_range = zones->cg_range;
5236 cginfo_mb = fr->cginfo_mb;
5238 zone_cg_range[0] = 0;
5239 zone_cg_range[1] = dd->ncg_home;
5240 comm->zone_ncg1[0] = dd->ncg_home;
5241 pos_cg = dd->ncg_home;
5243 nat_tot = comm->atomRanges.numHomeAtoms();
5245 for (dim_ind = 0; dim_ind < dd->ndim; dim_ind++)
5247 dim = dd->dim[dim_ind];
5248 cd = &comm->cd[dim_ind];
5250 /* Check if we need to compute triclinic distances along this dim */
5251 bool distanceIsTriclinic = false;
5252 for (i = 0; i <= dim_ind; i++)
5254 if (ddbox->tric_dir[dd->dim[i]])
5256 distanceIsTriclinic = true;
5260 if (dim >= ddbox->npbcdim && dd->ci[dim] == 0)
5262 /* No pbc in this dimension, the first node should not comm. */
5270 v_d = ddbox->v[dim];
5271 skew_fac2_d = gmx::square(ddbox->skew_fac[dim]);
5273 cd->receiveInPlace = true;
5274 for (int p = 0; p < cd->numPulses(); p++)
5276 /* Only atoms communicated in the first pulse are used
5277 * for multi-body bonded interactions or for bBondComm.
5279 bDistBonded = ((bDistMB || bDist2B) && p == 0);
5281 gmx_domdec_ind_t *ind = &cd->ind[p];
5283 /* Thread 0 writes in the global index array */
5285 clearCommSetupData(&comm->dth[0]);
5287 for (zone = 0; zone < nzone_send; zone++)
5289 if (dim_ind > 0 && distanceIsTriclinic)
5291 /* Determine slightly more optimized skew_fac's
5293 * This reduces the number of communicated atoms
5294 * by about 10% for 3D DD of rhombic dodecahedra.
5296 for (dimd = 0; dimd < dim; dimd++)
5298 sf2_round[dimd] = 1;
5299 if (ddbox->tric_dir[dimd])
5301 for (i = dd->dim[dimd]+1; i < DIM; i++)
5303 /* If we are shifted in dimension i
5304 * and the cell plane is tilted forward
5305 * in dimension i, skip this coupling.
5307 if (!(zones->shift[nzone+zone][i] &&
5308 ddbox->v[dimd][i][dimd] >= 0))
5311 gmx::square(ddbox->v[dimd][i][dimd]);
5314 sf2_round[dimd] = 1/sf2_round[dimd];
5319 zonei = zone_perm[dim_ind][zone];
5322 /* Here we permutate the zones to obtain a convenient order
5323 * for neighbor searching
5325 cg0 = zone_cg_range[zonei];
5326 cg1 = zone_cg_range[zonei+1];
5330 /* Look only at the cg's received in the previous grid pulse
5332 cg1 = zone_cg_range[nzone+zone+1];
5333 cg0 = cg1 - cd->ind[p-1].nrecv[zone];
5336 const int numThreads = static_cast<int>(comm->dth.size());
5337 #pragma omp parallel for num_threads(numThreads) schedule(static)
5338 for (int th = 0; th < numThreads; th++)
5342 dd_comm_setup_work_t &work = comm->dth[th];
5344 /* Retain data accumulated into buffers of thread 0 */
5347 clearCommSetupData(&work);
5350 int cg0_th = cg0 + ((cg1 - cg0)* th )/numThreads;
5351 int cg1_th = cg0 + ((cg1 - cg0)*(th+1))/numThreads;
5353 /* Get the cg's for this pulse in this zone */
5354 get_zone_pulse_cgs(dd, zonei, zone, cg0_th, cg1_th,
5355 dd->globalAtomGroupIndices,
5357 dim, dim_ind, dim0, dim1, dim2,
5359 box, distanceIsTriclinic,
5360 normal, skew_fac2_d, skew_fac_01,
5361 v_d, v_0, v_1, &corners, sf2_round,
5362 bDistBonded, bBondComm,
5365 th == 0 ? &ind->index : &work.localAtomGroupBuffer,
5368 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
5371 std::vector<int> &atomGroups = comm->dth[0].atomGroupBuffer;
5372 std::vector<gmx::RVec> &positions = comm->dth[0].positionBuffer;
5373 ind->nsend[zone] = comm->dth[0].nsend_zone;
5374 /* Append data of threads>=1 to the communication buffers */
5375 for (int th = 1; th < numThreads; th++)
5377 const dd_comm_setup_work_t &dth = comm->dth[th];
5379 ind->index.insert(ind->index.end(), dth.localAtomGroupBuffer.begin(), dth.localAtomGroupBuffer.end());
5380 atomGroups.insert(atomGroups.end(), dth.atomGroupBuffer.begin(), dth.atomGroupBuffer.end());
5381 positions.insert(positions.end(), dth.positionBuffer.begin(), dth.positionBuffer.end());
5382 comm->dth[0].nat += dth.nat;
5383 ind->nsend[zone] += dth.nsend_zone;
5386 /* Clear the counts in case we do not have pbc */
5387 for (zone = nzone_send; zone < nzone; zone++)
5389 ind->nsend[zone] = 0;
5391 ind->nsend[nzone] = ind->index.size();
5392 ind->nsend[nzone + 1] = comm->dth[0].nat;
5393 /* Communicate the number of cg's and atoms to receive */
5394 ddSendrecv(dd, dim_ind, dddirBackward,
5395 ind->nsend, nzone+2,
5396 ind->nrecv, nzone+2);
5400 /* We can receive in place if only the last zone is not empty */
5401 for (zone = 0; zone < nzone-1; zone++)
5403 if (ind->nrecv[zone] > 0)
5405 cd->receiveInPlace = false;
5410 int receiveBufferSize = 0;
5411 if (!cd->receiveInPlace)
5413 receiveBufferSize = ind->nrecv[nzone];
5415 /* These buffer are actually only needed with in-place */
5416 DDBufferAccess<int> globalAtomGroupBuffer(comm->intBuffer, receiveBufferSize);
5417 DDBufferAccess<gmx::RVec> rvecBuffer(comm->rvecBuffer, receiveBufferSize);
5419 dd_comm_setup_work_t &work = comm->dth[0];
5421 /* Make space for the global cg indices */
5422 int numAtomGroupsNew = pos_cg + ind->nrecv[nzone];
5423 dd->globalAtomGroupIndices.resize(numAtomGroupsNew);
5424 /* Communicate the global cg indices */
5425 gmx::ArrayRef<int> integerBufferRef;
5426 if (cd->receiveInPlace)
5428 integerBufferRef = gmx::arrayRefFromArray(dd->globalAtomGroupIndices.data() + pos_cg, ind->nrecv[nzone]);
5432 integerBufferRef = globalAtomGroupBuffer.buffer;
5434 ddSendrecv<int>(dd, dim_ind, dddirBackward,
5435 work.atomGroupBuffer, integerBufferRef);
5437 /* Make space for cg_cm */
5438 dd_check_alloc_ncg(fr, state, f, pos_cg + ind->nrecv[nzone]);
5439 if (fr->cutoff_scheme == ecutsGROUP)
5445 cg_cm = as_rvec_array(state->x.data());
5447 /* Communicate cg_cm */
5448 gmx::ArrayRef<gmx::RVec> rvecBufferRef;
5449 if (cd->receiveInPlace)
5451 rvecBufferRef = gmx::arrayRefFromArray(reinterpret_cast<gmx::RVec *>(cg_cm + pos_cg), ind->nrecv[nzone]);
5455 rvecBufferRef = rvecBuffer.buffer;
5457 ddSendrecv<gmx::RVec>(dd, dim_ind, dddirBackward,
5458 work.positionBuffer, rvecBufferRef);
5460 /* Make the charge group index */
5461 if (cd->receiveInPlace)
5463 zone = (p == 0 ? 0 : nzone - 1);
5464 while (zone < nzone)
5466 for (cg = 0; cg < ind->nrecv[zone]; cg++)
5468 cg_gl = dd->globalAtomGroupIndices[pos_cg];
5469 fr->cginfo[pos_cg] = ddcginfo(cginfo_mb, cg_gl);
5470 nrcg = GET_CGINFO_NATOMS(fr->cginfo[pos_cg]);
5471 dd->atomGrouping_.appendBlock(nrcg);
5474 /* Update the charge group presence,
5475 * so we can use it in the next pass of the loop.
5477 comm->bLocalCG[cg_gl] = TRUE;
5483 comm->zone_ncg1[nzone+zone] = ind->nrecv[zone];
5486 zone_cg_range[nzone+zone] = pos_cg;
5491 /* This part of the code is never executed with bBondComm. */
5492 std::vector<int> &atomGroupsIndex = dd->atomGrouping_.rawIndex();
5493 atomGroupsIndex.resize(numAtomGroupsNew + 1);
5495 merge_cg_buffers(nzone, cd, p, zone_cg_range,
5496 dd->globalAtomGroupIndices, integerBufferRef.data(),
5497 cg_cm, as_rvec_array(rvecBufferRef.data()),
5499 fr->cginfo_mb, fr->cginfo);
5500 pos_cg += ind->nrecv[nzone];
5502 nat_tot += ind->nrecv[nzone+1];
5504 if (!cd->receiveInPlace)
5506 /* Store the atom block for easy copying of communication buffers */
5507 make_cell2at_index(cd, nzone, zone_cg_range[nzone], dd->atomGrouping());
5512 comm->atomRanges.setEnd(DDAtomRanges::Type::Zones, nat_tot);
5516 /* We don't need to update cginfo, since that was alrady done above.
5517 * So we pass NULL for the forcerec.
5519 dd_set_cginfo(dd->globalAtomGroupIndices,
5520 dd->ncg_home, dd->globalAtomGroupIndices.size(),
5521 nullptr, comm->bLocalCG);
5526 fprintf(debug, "Finished setting up DD communication, zones:");
5527 for (c = 0; c < zones->n; c++)
5529 fprintf(debug, " %d", zones->cg_range[c+1]-zones->cg_range[c]);
5531 fprintf(debug, "\n");
5535 static void set_cg_boundaries(gmx_domdec_zones_t *zones)
5539 for (c = 0; c < zones->nizone; c++)
5541 zones->izone[c].cg1 = zones->cg_range[c+1];
5542 zones->izone[c].jcg0 = zones->cg_range[zones->izone[c].j0];
5543 zones->izone[c].jcg1 = zones->cg_range[zones->izone[c].j1];
5547 /* \brief Set zone dimensions for zones \p zone_start to \p zone_end-1
5549 * Also sets the atom density for the home zone when \p zone_start=0.
5550 * For this \p numMovedChargeGroupsInHomeZone needs to be passed to tell
5551 * how many charge groups will move but are still part of the current range.
5552 * \todo When converting domdec to use proper classes, all these variables
5553 * should be private and a method should return the correct count
5554 * depending on an internal state.
5556 * \param[in,out] dd The domain decomposition struct
5557 * \param[in] box The box
5558 * \param[in] ddbox The domain decomposition box struct
5559 * \param[in] zone_start The start of the zone range to set sizes for
5560 * \param[in] zone_end The end of the zone range to set sizes for
5561 * \param[in] numMovedChargeGroupsInHomeZone The number of charge groups in the home zone that should moved but are still present in dd->comm->zones.cg_range
5563 static void set_zones_size(gmx_domdec_t *dd,
5564 matrix box, const gmx_ddbox_t *ddbox,
5565 int zone_start, int zone_end,
5566 int numMovedChargeGroupsInHomeZone)
5568 gmx_domdec_comm_t *comm;
5569 gmx_domdec_zones_t *zones;
5578 zones = &comm->zones;
5580 /* Do we need to determine extra distances for multi-body bondeds? */
5581 bDistMB = (comm->bInterCGMultiBody && isDlbOn(dd->comm) && dd->ndim > 1);
5583 for (z = zone_start; z < zone_end; z++)
5585 /* Copy cell limits to zone limits.
5586 * Valid for non-DD dims and non-shifted dims.
5588 copy_rvec(comm->cell_x0, zones->size[z].x0);
5589 copy_rvec(comm->cell_x1, zones->size[z].x1);
5592 for (d = 0; d < dd->ndim; d++)
5596 for (z = 0; z < zones->n; z++)
5598 /* With a staggered grid we have different sizes
5599 * for non-shifted dimensions.
5601 if (isDlbOn(dd->comm) && zones->shift[z][dim] == 0)
5605 zones->size[z].x0[dim] = comm->zone_d1[zones->shift[z][dd->dim[d-1]]].min0;
5606 zones->size[z].x1[dim] = comm->zone_d1[zones->shift[z][dd->dim[d-1]]].max1;
5610 zones->size[z].x0[dim] = comm->zone_d2[zones->shift[z][dd->dim[d-2]]][zones->shift[z][dd->dim[d-1]]].min0;
5611 zones->size[z].x1[dim] = comm->zone_d2[zones->shift[z][dd->dim[d-2]]][zones->shift[z][dd->dim[d-1]]].max1;
5617 rcmbs = comm->cutoff_mbody;
5618 if (ddbox->tric_dir[dim])
5620 rcs /= ddbox->skew_fac[dim];
5621 rcmbs /= ddbox->skew_fac[dim];
5624 /* Set the lower limit for the shifted zone dimensions */
5625 for (z = zone_start; z < zone_end; z++)
5627 if (zones->shift[z][dim] > 0)
5630 if (!isDlbOn(dd->comm) || d == 0)
5632 zones->size[z].x0[dim] = comm->cell_x1[dim];
5633 zones->size[z].x1[dim] = comm->cell_x1[dim] + rcs;
5637 /* Here we take the lower limit of the zone from
5638 * the lowest domain of the zone below.
5642 zones->size[z].x0[dim] =
5643 comm->zone_d1[zones->shift[z][dd->dim[d-1]]].min1;
5649 zones->size[z].x0[dim] =
5650 zones->size[zone_perm[2][z-4]].x0[dim];
5654 zones->size[z].x0[dim] =
5655 comm->zone_d2[zones->shift[z][dd->dim[d-2]]][zones->shift[z][dd->dim[d-1]]].min1;
5658 /* A temporary limit, is updated below */
5659 zones->size[z].x1[dim] = zones->size[z].x0[dim];
5663 for (zi = 0; zi < zones->nizone; zi++)
5665 if (zones->shift[zi][dim] == 0)
5667 /* This takes the whole zone into account.
5668 * With multiple pulses this will lead
5669 * to a larger zone then strictly necessary.
5671 zones->size[z].x1[dim] = std::max(zones->size[z].x1[dim],
5672 zones->size[zi].x1[dim]+rcmbs);
5680 /* Loop over the i-zones to set the upper limit of each
5683 for (zi = 0; zi < zones->nizone; zi++)
5685 if (zones->shift[zi][dim] == 0)
5687 /* We should only use zones up to zone_end */
5688 int jZoneEnd = std::min(zones->izone[zi].j1, zone_end);
5689 for (z = zones->izone[zi].j0; z < jZoneEnd; z++)
5691 if (zones->shift[z][dim] > 0)
5693 zones->size[z].x1[dim] = std::max(zones->size[z].x1[dim],
5694 zones->size[zi].x1[dim]+rcs);
5701 for (z = zone_start; z < zone_end; z++)
5703 /* Initialization only required to keep the compiler happy */
5704 rvec corner_min = {0, 0, 0}, corner_max = {0, 0, 0}, corner;
5707 /* To determine the bounding box for a zone we need to find
5708 * the extreme corners of 4, 2 or 1 corners.
5710 nc = 1 << (ddbox->nboundeddim - 1);
5712 for (c = 0; c < nc; c++)
5714 /* Set up a zone corner at x=0, ignoring trilinic couplings */
5718 corner[YY] = zones->size[z].x0[YY];
5722 corner[YY] = zones->size[z].x1[YY];
5726 corner[ZZ] = zones->size[z].x0[ZZ];
5730 corner[ZZ] = zones->size[z].x1[ZZ];
5732 if (dd->ndim == 1 && dd->dim[0] < ZZ && ZZ < dd->npbcdim &&
5733 box[ZZ][1 - dd->dim[0]] != 0)
5735 /* With 1D domain decomposition the cg's are not in
5736 * the triclinic box, but triclinic x-y and rectangular y/x-z.
5737 * Shift the corner of the z-vector back to along the box
5738 * vector of dimension d, so it will later end up at 0 along d.
5739 * This can affect the location of this corner along dd->dim[0]
5740 * through the matrix operation below if box[d][dd->dim[0]]!=0.
5742 int d = 1 - dd->dim[0];
5744 corner[d] -= corner[ZZ]*box[ZZ][d]/box[ZZ][ZZ];
5746 /* Apply the triclinic couplings */
5747 assert(ddbox->npbcdim <= DIM);
5748 for (i = YY; i < ddbox->npbcdim; i++)
5750 for (j = XX; j < i; j++)
5752 corner[j] += corner[i]*box[i][j]/box[i][i];
5757 copy_rvec(corner, corner_min);
5758 copy_rvec(corner, corner_max);
5762 for (i = 0; i < DIM; i++)
5764 corner_min[i] = std::min(corner_min[i], corner[i]);
5765 corner_max[i] = std::max(corner_max[i], corner[i]);
5769 /* Copy the extreme cornes without offset along x */
5770 for (i = 0; i < DIM; i++)
5772 zones->size[z].bb_x0[i] = corner_min[i];
5773 zones->size[z].bb_x1[i] = corner_max[i];
5775 /* Add the offset along x */
5776 zones->size[z].bb_x0[XX] += zones->size[z].x0[XX];
5777 zones->size[z].bb_x1[XX] += zones->size[z].x1[XX];
5780 if (zone_start == 0)
5783 for (dim = 0; dim < DIM; dim++)
5785 vol *= zones->size[0].x1[dim] - zones->size[0].x0[dim];
5787 zones->dens_zone0 = (zones->cg_range[1] - zones->cg_range[0] - numMovedChargeGroupsInHomeZone)/vol;
5792 for (z = zone_start; z < zone_end; z++)
5794 fprintf(debug, "zone %d %6.3f - %6.3f %6.3f - %6.3f %6.3f - %6.3f\n",
5796 zones->size[z].x0[XX], zones->size[z].x1[XX],
5797 zones->size[z].x0[YY], zones->size[z].x1[YY],
5798 zones->size[z].x0[ZZ], zones->size[z].x1[ZZ]);
5799 fprintf(debug, "zone %d bb %6.3f - %6.3f %6.3f - %6.3f %6.3f - %6.3f\n",
5801 zones->size[z].bb_x0[XX], zones->size[z].bb_x1[XX],
5802 zones->size[z].bb_x0[YY], zones->size[z].bb_x1[YY],
5803 zones->size[z].bb_x0[ZZ], zones->size[z].bb_x1[ZZ]);
5808 static int comp_cgsort(const void *a, const void *b)
5812 gmx_cgsort_t *cga, *cgb;
5813 cga = (gmx_cgsort_t *)a;
5814 cgb = (gmx_cgsort_t *)b;
5816 comp = cga->nsc - cgb->nsc;
5819 comp = cga->ind_gl - cgb->ind_gl;
5825 /* Order data in \p dataToSort according to \p sort
5827 * Note: both buffers should have at least \p sort.size() elements.
5829 template <typename T>
5831 orderVector(gmx::ArrayRef<const gmx_cgsort_t> sort,
5832 gmx::ArrayRef<T> dataToSort,
5833 gmx::ArrayRef<T> sortBuffer)
5835 GMX_ASSERT(dataToSort.size() >= sort.size(), "The vector needs to be sufficiently large");
5836 GMX_ASSERT(sortBuffer.size() >= sort.size(), "The sorting buffer needs to be sufficiently large");
5838 /* Order the data into the temporary buffer */
5840 for (const gmx_cgsort_t &entry : sort)
5842 sortBuffer[i++] = dataToSort[entry.ind];
5845 /* Copy back to the original array */
5846 std::copy(sortBuffer.begin(), sortBuffer.begin() + sort.size(),
5847 dataToSort.begin());
5850 /* Order data in \p dataToSort according to \p sort
5852 * Note: \p vectorToSort should have at least \p sort.size() elements,
5853 * \p workVector is resized when it is too small.
5855 template <typename T>
5857 orderVector(gmx::ArrayRef<const gmx_cgsort_t> sort,
5858 gmx::ArrayRef<T> vectorToSort,
5859 std::vector<T> *workVector)
5861 if (gmx::index(workVector->size()) < sort.size())
5863 workVector->resize(sort.size());
5865 orderVector<T>(sort, vectorToSort, *workVector);
5868 static void order_vec_atom(const gmx::RangePartitioning *atomGroups,
5869 gmx::ArrayRef<const gmx_cgsort_t> sort,
5870 gmx::ArrayRef<gmx::RVec> v,
5871 gmx::ArrayRef<gmx::RVec> buf)
5873 if (atomGroups == nullptr)
5875 /* Avoid the useless loop of the atoms within a cg */
5876 orderVector(sort, v, buf);
5881 /* Order the data */
5883 for (const gmx_cgsort_t &entry : sort)
5885 for (int i : atomGroups->block(entry.ind))
5887 copy_rvec(v[i], buf[a]);
5893 /* Copy back to the original array */
5894 for (int a = 0; a < atot; a++)
5896 copy_rvec(buf[a], v[a]);
5900 /* Returns whether a < b */
5901 static bool compareCgsort(const gmx_cgsort_t &a,
5902 const gmx_cgsort_t &b)
5904 return (a.nsc < b.nsc ||
5905 (a.nsc == b.nsc && a.ind_gl < b.ind_gl));
5908 static void orderedSort(gmx::ArrayRef<const gmx_cgsort_t> stationary,
5909 gmx::ArrayRef<gmx_cgsort_t> moved,
5910 std::vector<gmx_cgsort_t> *sort1)
5912 /* The new indices are not very ordered, so we qsort them */
5913 gmx_qsort_threadsafe(moved.data(), moved.size(), sizeof(moved[0]), comp_cgsort);
5915 /* stationary is already ordered, so now we can merge the two arrays */
5916 sort1->resize(stationary.size() + moved.size());
5917 std::merge(stationary.begin(), stationary.end(),
5918 moved.begin(), moved.end(),
5923 /* Set the sorting order for systems with charge groups, returned in sort->sort.
5924 * The order is according to the global charge group index.
5925 * This adds and removes charge groups that moved between domains.
5927 static void dd_sort_order(const gmx_domdec_t *dd,
5928 const t_forcerec *fr,
5930 gmx_domdec_sort_t *sort)
5932 const int *a = fr->ns->grid->cell_index;
5934 const int movedValue = NSGRID_SIGNAL_MOVED_FAC*fr->ns->grid->ncells;
5936 if (ncg_home_old >= 0)
5938 std::vector<gmx_cgsort_t> &stationary = sort->stationary;
5939 std::vector<gmx_cgsort_t> &moved = sort->moved;
5941 /* The charge groups that remained in the same ns grid cell
5942 * are completely ordered. So we can sort efficiently by sorting
5943 * the charge groups that did move into the stationary list.
5944 * Note: push_back() seems to be slightly slower than direct access.
5948 for (int i = 0; i < dd->ncg_home; i++)
5950 /* Check if this cg did not move to another node */
5951 if (a[i] < movedValue)
5955 entry.ind_gl = dd->globalAtomGroupIndices[i];
5958 if (i >= ncg_home_old || a[i] != sort->sorted[i].nsc)
5960 /* This cg is new on this node or moved ns grid cell */
5961 moved.push_back(entry);
5965 /* This cg did not move */
5966 stationary.push_back(entry);
5973 fprintf(debug, "ordered sort cgs: stationary %zu moved %zu\n",
5974 stationary.size(), moved.size());
5976 /* Sort efficiently */
5977 orderedSort(stationary, moved, &sort->sorted);
5981 std::vector<gmx_cgsort_t> &cgsort = sort->sorted;
5983 cgsort.reserve(dd->ncg_home);
5985 for (int i = 0; i < dd->ncg_home; i++)
5987 /* Sort on the ns grid cell indices
5988 * and the global topology index
5992 entry.ind_gl = dd->globalAtomGroupIndices[i];
5994 cgsort.push_back(entry);
5995 if (cgsort[i].nsc < movedValue)
6002 fprintf(debug, "qsort cgs: %d new home %d\n", dd->ncg_home, numCGNew);
6004 /* Determine the order of the charge groups using qsort */
6005 gmx_qsort_threadsafe(cgsort.data(), dd->ncg_home, sizeof(cgsort[0]), comp_cgsort);
6007 /* Remove the charge groups which are no longer at home here */
6008 cgsort.resize(numCGNew);
6012 /* Returns the sorting order for atoms based on the nbnxn grid order in sort */
6013 static void dd_sort_order_nbnxn(const t_forcerec *fr,
6014 std::vector<gmx_cgsort_t> *sort)
6016 gmx::ArrayRef<const int> atomOrder = nbnxn_get_atomorder(fr->nbv->nbs.get());
6018 /* Using push_back() instead of this resize results in much slower code */
6019 sort->resize(atomOrder.size());
6020 gmx::ArrayRef<gmx_cgsort_t> buffer = *sort;
6021 size_t numSorted = 0;
6022 for (int i : atomOrder)
6026 /* The values of nsc and ind_gl are not used in this case */
6027 buffer[numSorted++].ind = i;
6030 sort->resize(numSorted);
6033 static void dd_sort_state(gmx_domdec_t *dd, rvec *cgcm, t_forcerec *fr, t_state *state,
6036 gmx_domdec_sort_t *sort = dd->comm->sort.get();
6038 switch (fr->cutoff_scheme)
6041 dd_sort_order(dd, fr, ncg_home_old, sort);
6044 dd_sort_order_nbnxn(fr, &sort->sorted);
6047 gmx_incons("unimplemented");
6050 const gmx::RangePartitioning &atomGrouping = dd->atomGrouping();
6052 /* We alloc with the old size, since cgindex is still old */
6053 GMX_ASSERT(atomGrouping.numBlocks() == dd->ncg_home, "atomGroups and dd should be consistent");
6054 DDBufferAccess<gmx::RVec> rvecBuffer(dd->comm->rvecBuffer, atomGrouping.fullRange().end());
6056 const gmx::RangePartitioning *atomGroupsPtr = (dd->comm->bCGs ? &atomGrouping : nullptr);
6058 /* Set the new home atom/charge group count */
6059 dd->ncg_home = sort->sorted.size();
6062 fprintf(debug, "Set the new home charge group count to %d\n",
6066 /* Reorder the state */
6067 gmx::ArrayRef<const gmx_cgsort_t> cgsort = sort->sorted;
6068 GMX_RELEASE_ASSERT(cgsort.size() == dd->ncg_home, "We should sort all the home atom groups");
6070 if (state->flags & (1 << estX))
6072 order_vec_atom(atomGroupsPtr, cgsort, state->x, rvecBuffer.buffer);
6074 if (state->flags & (1 << estV))
6076 order_vec_atom(atomGroupsPtr, cgsort, state->v, rvecBuffer.buffer);
6078 if (state->flags & (1 << estCGP))
6080 order_vec_atom(atomGroupsPtr, cgsort, state->cg_p, rvecBuffer.buffer);
6083 if (fr->cutoff_scheme == ecutsGROUP)
6086 gmx::ArrayRef<gmx::RVec> cgcmRef = gmx::arrayRefFromArray(reinterpret_cast<gmx::RVec *>(cgcm[0]), cgsort.size());
6087 orderVector(cgsort, cgcmRef, rvecBuffer.buffer);
6090 /* Reorder the global cg index */
6091 orderVector<int>(cgsort, dd->globalAtomGroupIndices, &sort->intBuffer);
6092 /* Reorder the cginfo */
6093 orderVector<int>(cgsort, gmx::arrayRefFromArray(fr->cginfo, cgsort.size()), &sort->intBuffer);
6094 /* Rebuild the local cg index */
6097 /* We make a new, ordered atomGroups object and assign it to
6098 * the old one. This causes some allocation overhead, but saves
6099 * a copy back of the whole index.
6101 gmx::RangePartitioning ordered;
6102 for (const gmx_cgsort_t &entry : cgsort)
6104 ordered.appendBlock(atomGrouping.block(entry.ind).size());
6106 dd->atomGrouping_ = ordered;
6110 dd->atomGrouping_.setAllBlocksSizeOne(dd->ncg_home);
6112 /* Set the home atom number */
6113 dd->comm->atomRanges.setEnd(DDAtomRanges::Type::Home, dd->atomGrouping().fullRange().end());
6115 if (fr->cutoff_scheme == ecutsVERLET)
6117 /* The atoms are now exactly in grid order, update the grid order */
6118 nbnxn_set_atomorder(fr->nbv->nbs.get());
6122 /* Copy the sorted ns cell indices back to the ns grid struct */
6123 for (gmx::index i = 0; i < cgsort.size(); i++)
6125 fr->ns->grid->cell_index[i] = cgsort[i].nsc;
6127 fr->ns->grid->nr = cgsort.size();
6131 static void add_dd_statistics(gmx_domdec_t *dd)
6133 gmx_domdec_comm_t *comm = dd->comm;
6135 for (int i = 0; i < static_cast<int>(DDAtomRanges::Type::Number); i++)
6137 auto range = static_cast<DDAtomRanges::Type>(i);
6139 comm->atomRanges.end(range) - comm->atomRanges.start(range);
6144 void reset_dd_statistics_counters(gmx_domdec_t *dd)
6146 gmx_domdec_comm_t *comm = dd->comm;
6148 /* Reset all the statistics and counters for total run counting */
6149 for (int i = 0; i < static_cast<int>(DDAtomRanges::Type::Number); i++)
6151 comm->sum_nat[i] = 0;
6155 comm->load_step = 0;
6158 clear_ivec(comm->load_lim);
6163 void print_dd_statistics(const t_commrec *cr, const t_inputrec *ir, FILE *fplog)
6165 gmx_domdec_comm_t *comm = cr->dd->comm;
6167 const int numRanges = static_cast<int>(DDAtomRanges::Type::Number);
6168 gmx_sumd(numRanges, comm->sum_nat, cr);
6170 if (fplog == nullptr)
6175 fprintf(fplog, "\n D O M A I N D E C O M P O S I T I O N S T A T I S T I C S\n\n");
6177 for (int i = static_cast<int>(DDAtomRanges::Type::Zones); i < numRanges; i++)
6179 auto range = static_cast<DDAtomRanges::Type>(i);
6180 double av = comm->sum_nat[i]/comm->ndecomp;
6183 case DDAtomRanges::Type::Zones:
6185 " av. #atoms communicated per step for force: %d x %.1f\n",
6188 case DDAtomRanges::Type::Vsites:
6189 if (cr->dd->vsite_comm)
6192 " av. #atoms communicated per step for vsites: %d x %.1f\n",
6193 (EEL_PME(ir->coulombtype) || ir->coulombtype == eelEWALD) ? 3 : 2,
6197 case DDAtomRanges::Type::Constraints:
6198 if (cr->dd->constraint_comm)
6201 " av. #atoms communicated per step for LINCS: %d x %.1f\n",
6202 1 + ir->nLincsIter, av);
6206 gmx_incons(" Unknown type for DD statistics");
6209 fprintf(fplog, "\n");
6211 if (comm->bRecordLoad && EI_DYNAMICS(ir->eI))
6213 print_dd_load_av(fplog, cr->dd);
6217 void dd_partition_system(FILE *fplog,
6219 const t_commrec *cr,
6220 gmx_bool bMasterState,
6222 t_state *state_global,
6223 const gmx_mtop_t *top_global,
6224 const t_inputrec *ir,
6225 t_state *state_local,
6226 PaddedRVecVector *f,
6227 gmx::MDAtoms *mdAtoms,
6228 gmx_localtop_t *top_local,
6231 gmx::Constraints *constr,
6233 gmx_wallcycle *wcycle,
6237 gmx_domdec_comm_t *comm;
6238 gmx_ddbox_t ddbox = {0};
6240 gmx_int64_t step_pcoupl;
6241 rvec cell_ns_x0, cell_ns_x1;
6242 int ncgindex_set, ncg_home_old = -1, ncg_moved, nat_f_novirsum;
6243 gmx_bool bBoxChanged, bNStGlobalComm, bDoDLB, bCheckWhetherToTurnDlbOn, bLogLoad;
6244 gmx_bool bRedist, bSortCG, bResortAll;
6245 ivec ncells_old = {0, 0, 0}, ncells_new = {0, 0, 0}, np;
6249 wallcycle_start(wcycle, ewcDOMDEC);
6254 // TODO if the update code becomes accessible here, use
6255 // upd->deform for this logic.
6256 bBoxChanged = (bMasterState || inputrecDeform(ir));
6257 if (ir->epc != epcNO)
6259 /* With nstpcouple > 1 pressure coupling happens.
6260 * one step after calculating the pressure.
6261 * Box scaling happens at the end of the MD step,
6262 * after the DD partitioning.
6263 * We therefore have to do DLB in the first partitioning
6264 * after an MD step where P-coupling occurred.
6265 * We need to determine the last step in which p-coupling occurred.
6266 * MRS -- need to validate this for vv?
6268 int n = ir->nstpcouple;
6271 step_pcoupl = step - 1;
6275 step_pcoupl = ((step - 1)/n)*n + 1;
6277 if (step_pcoupl >= comm->partition_step)
6283 bNStGlobalComm = (step % nstglobalcomm == 0);
6291 /* Should we do dynamic load balacing this step?
6292 * Since it requires (possibly expensive) global communication,
6293 * we might want to do DLB less frequently.
6295 if (bBoxChanged || ir->epc != epcNO)
6297 bDoDLB = bBoxChanged;
6301 bDoDLB = bNStGlobalComm;
6305 /* Check if we have recorded loads on the nodes */
6306 if (comm->bRecordLoad && dd_load_count(comm) > 0)
6308 bCheckWhetherToTurnDlbOn = dd_dlb_get_should_check_whether_to_turn_dlb_on(dd);
6310 /* Print load every nstlog, first and last step to the log file */
6311 bLogLoad = ((ir->nstlog > 0 && step % ir->nstlog == 0) ||
6312 comm->n_load_collect == 0 ||
6314 (step + ir->nstlist > ir->init_step + ir->nsteps)));
6316 /* Avoid extra communication due to verbose screen output
6317 * when nstglobalcomm is set.
6319 if (bDoDLB || bLogLoad || bCheckWhetherToTurnDlbOn ||
6320 (bVerbose && (ir->nstlist == 0 || nstglobalcomm <= ir->nstlist)))
6322 get_load_distribution(dd, wcycle);
6327 dd_print_load(fplog, dd, step-1);
6331 dd_print_load_verbose(dd);
6334 comm->n_load_collect++;
6340 /* Add the measured cycles to the running average */
6341 const float averageFactor = 0.1f;
6342 comm->cyclesPerStepDlbExpAverage =
6343 (1 - averageFactor)*comm->cyclesPerStepDlbExpAverage +
6344 averageFactor*comm->cycl[ddCyclStep]/comm->cycl_n[ddCyclStep];
6346 if (comm->dlbState == edlbsOnCanTurnOff &&
6347 dd->comm->n_load_have % c_checkTurnDlbOffInterval == c_checkTurnDlbOffInterval - 1)
6349 gmx_bool turnOffDlb;
6352 /* If the running averaged cycles with DLB are more
6353 * than before we turned on DLB, turn off DLB.
6354 * We will again run and check the cycles without DLB
6355 * and we can then decide if to turn off DLB forever.
6357 turnOffDlb = (comm->cyclesPerStepDlbExpAverage >
6358 comm->cyclesPerStepBeforeDLB);
6360 dd_bcast(dd, sizeof(turnOffDlb), &turnOffDlb);
6363 /* To turn off DLB, we need to redistribute the atoms */
6364 dd_collect_state(dd, state_local, state_global);
6365 bMasterState = TRUE;
6366 turn_off_dlb(fplog, cr, step);
6370 else if (bCheckWhetherToTurnDlbOn)
6372 gmx_bool turnOffDlbForever = FALSE;
6373 gmx_bool turnOnDlb = FALSE;
6375 /* Since the timings are node dependent, the master decides */
6378 /* If we recently turned off DLB, we want to check if
6379 * performance is better without DLB. We want to do this
6380 * ASAP to minimize the chance that external factors
6381 * slowed down the DLB step are gone here and we
6382 * incorrectly conclude that DLB was causing the slowdown.
6383 * So we measure one nstlist block, no running average.
6385 if (comm->haveTurnedOffDlb &&
6386 comm->cycl[ddCyclStep]/comm->cycl_n[ddCyclStep] <
6387 comm->cyclesPerStepDlbExpAverage)
6389 /* After turning off DLB we ran nstlist steps in fewer
6390 * cycles than with DLB. This likely means that DLB
6391 * in not benefical, but this could be due to a one
6392 * time unlucky fluctuation, so we require two such
6393 * observations in close succession to turn off DLB
6396 if (comm->dlbSlowerPartitioningCount > 0 &&
6397 dd->ddp_count < comm->dlbSlowerPartitioningCount + 10*c_checkTurnDlbOnInterval)
6399 turnOffDlbForever = TRUE;
6401 comm->haveTurnedOffDlb = false;
6402 /* Register when we last measured DLB slowdown */
6403 comm->dlbSlowerPartitioningCount = dd->ddp_count;
6407 /* Here we check if the max PME rank load is more than 0.98
6408 * the max PP force load. If so, PP DLB will not help,
6409 * since we are (almost) limited by PME. Furthermore,
6410 * DLB will cause a significant extra x/f redistribution
6411 * cost on the PME ranks, which will then surely result
6412 * in lower total performance.
6414 if (cr->npmenodes > 0 &&
6415 dd_pme_f_ratio(dd) > 1 - DD_PERF_LOSS_DLB_ON)
6421 turnOnDlb = (dd_force_imb_perf_loss(dd) >= DD_PERF_LOSS_DLB_ON);
6427 gmx_bool turnOffDlbForever;
6431 turnOffDlbForever, turnOnDlb
6433 dd_bcast(dd, sizeof(bools), &bools);
6434 if (bools.turnOffDlbForever)
6436 turn_off_dlb_forever(fplog, cr, step);
6438 else if (bools.turnOnDlb)
6440 turn_on_dlb(fplog, cr, step);
6445 comm->n_load_have++;
6448 cgs_gl = &comm->cgs_gl;
6453 /* Clear the old state */
6454 clearDDStateIndices(dd, 0, 0);
6457 auto xGlobal = positionsFromStatePointer(state_global);
6459 set_ddbox(dd, true, ir,
6460 DDMASTER(dd) ? state_global->box : nullptr,
6464 distributeState(fplog, dd, state_global, ddbox, state_local, f);
6466 dd_make_local_cgs(dd, &top_local->cgs);
6468 /* Ensure that we have space for the new distribution */
6469 dd_check_alloc_ncg(fr, state_local, f, dd->ncg_home);
6471 if (fr->cutoff_scheme == ecutsGROUP)
6473 calc_cgcm(fplog, 0, dd->ncg_home,
6474 &top_local->cgs, as_rvec_array(state_local->x.data()), fr->cg_cm);
6477 inc_nrnb(nrnb, eNR_CGCM, comm->atomRanges.numHomeAtoms());
6479 dd_set_cginfo(dd->globalAtomGroupIndices, 0, dd->ncg_home, fr, comm->bLocalCG);
6481 else if (state_local->ddp_count != dd->ddp_count)
6483 if (state_local->ddp_count > dd->ddp_count)
6485 gmx_fatal(FARGS, "Internal inconsistency state_local->ddp_count (%d) > dd->ddp_count (%d)", state_local->ddp_count, dd->ddp_count);
6488 if (state_local->ddp_count_cg_gl != state_local->ddp_count)
6490 gmx_fatal(FARGS, "Internal inconsistency state_local->ddp_count_cg_gl (%d) != state_local->ddp_count (%d)", state_local->ddp_count_cg_gl, state_local->ddp_count);
6493 /* Clear the old state */
6494 clearDDStateIndices(dd, 0, 0);
6496 /* Restore the atom group indices from state_local */
6497 restoreAtomGroups(dd, cgs_gl->index, state_local);
6498 make_dd_indices(dd, cgs_gl->index, 0);
6499 ncgindex_set = dd->ncg_home;
6501 if (fr->cutoff_scheme == ecutsGROUP)
6503 /* Redetermine the cg COMs */
6504 calc_cgcm(fplog, 0, dd->ncg_home,
6505 &top_local->cgs, as_rvec_array(state_local->x.data()), fr->cg_cm);
6508 inc_nrnb(nrnb, eNR_CGCM, comm->atomRanges.numHomeAtoms());
6510 dd_set_cginfo(dd->globalAtomGroupIndices, 0, dd->ncg_home, fr, comm->bLocalCG);
6512 set_ddbox(dd, bMasterState, ir, state_local->box,
6513 true, state_local->x, &ddbox);
6515 bRedist = isDlbOn(comm);
6519 /* We have the full state, only redistribute the cgs */
6521 /* Clear the non-home indices */
6522 clearDDStateIndices(dd, dd->ncg_home, comm->atomRanges.numHomeAtoms());
6525 /* Avoid global communication for dim's without pbc and -gcom */
6526 if (!bNStGlobalComm)
6528 copy_rvec(comm->box0, ddbox.box0 );
6529 copy_rvec(comm->box_size, ddbox.box_size);
6531 set_ddbox(dd, bMasterState, ir, state_local->box,
6532 bNStGlobalComm, state_local->x, &ddbox);
6537 /* For dim's without pbc and -gcom */
6538 copy_rvec(ddbox.box0, comm->box0 );
6539 copy_rvec(ddbox.box_size, comm->box_size);
6541 set_dd_cell_sizes(dd, &ddbox, dynamic_dd_box(&ddbox, ir), bMasterState, bDoDLB,
6544 if (comm->nstDDDumpGrid > 0 && step % comm->nstDDDumpGrid == 0)
6546 write_dd_grid_pdb("dd_grid", step, dd, state_local->box, &ddbox);
6549 /* Check if we should sort the charge groups */
6550 bSortCG = (bMasterState || bRedist);
6552 ncg_home_old = dd->ncg_home;
6554 /* When repartitioning we mark charge groups that will move to neighboring
6555 * DD cells, but we do not move them right away for performance reasons.
6556 * Thus we need to keep track of how many charge groups will move for
6557 * obtaining correct local charge group / atom counts.
6562 wallcycle_sub_start(wcycle, ewcsDD_REDIST);
6564 dd_redistribute_cg(fplog, step, dd, ddbox.tric_dir,
6566 !bSortCG, nrnb, &ncgindex_set, &ncg_moved);
6568 wallcycle_sub_stop(wcycle, ewcsDD_REDIST);
6571 get_nsgrid_boundaries(ddbox.nboundeddim, state_local->box,
6573 &comm->cell_x0, &comm->cell_x1,
6574 dd->ncg_home, fr->cg_cm,
6575 cell_ns_x0, cell_ns_x1, &grid_density);
6579 comm_dd_ns_cell_sizes(dd, &ddbox, cell_ns_x0, cell_ns_x1, step);
6582 switch (fr->cutoff_scheme)
6585 copy_ivec(fr->ns->grid->n, ncells_old);
6586 grid_first(fplog, fr->ns->grid, dd, &ddbox,
6587 state_local->box, cell_ns_x0, cell_ns_x1,
6588 fr->rlist, grid_density);
6591 nbnxn_get_ncells(fr->nbv->nbs.get(), &ncells_old[XX], &ncells_old[YY]);
6594 gmx_incons("unimplemented");
6596 /* We need to store tric_dir for dd_get_ns_ranges called from ns.c */
6597 copy_ivec(ddbox.tric_dir, comm->tric_dir);
6601 wallcycle_sub_start(wcycle, ewcsDD_GRID);
6603 /* Sort the state on charge group position.
6604 * This enables exact restarts from this step.
6605 * It also improves performance by about 15% with larger numbers
6606 * of atoms per node.
6609 /* Fill the ns grid with the home cell,
6610 * so we can sort with the indices.
6612 set_zones_ncg_home(dd);
6614 switch (fr->cutoff_scheme)
6617 set_zones_size(dd, state_local->box, &ddbox, 0, 1, ncg_moved);
6619 nbnxn_put_on_grid(fr->nbv->nbs.get(), fr->ePBC, state_local->box,
6621 comm->zones.size[0].bb_x0,
6622 comm->zones.size[0].bb_x1,
6624 comm->zones.dens_zone0,
6626 as_rvec_array(state_local->x.data()),
6627 ncg_moved, bRedist ? comm->movedBuffer.data() : nullptr,
6628 fr->nbv->grp[eintLocal].kernel_type,
6631 nbnxn_get_ncells(fr->nbv->nbs.get(), &ncells_new[XX], &ncells_new[YY]);
6634 fill_grid(&comm->zones, fr->ns->grid, dd->ncg_home,
6635 0, dd->ncg_home, fr->cg_cm);
6637 copy_ivec(fr->ns->grid->n, ncells_new);
6640 gmx_incons("unimplemented");
6643 bResortAll = bMasterState;
6645 /* Check if we can user the old order and ns grid cell indices
6646 * of the charge groups to sort the charge groups efficiently.
6648 if (ncells_new[XX] != ncells_old[XX] ||
6649 ncells_new[YY] != ncells_old[YY] ||
6650 ncells_new[ZZ] != ncells_old[ZZ])
6657 fprintf(debug, "Step %s, sorting the %d home charge groups\n",
6658 gmx_step_str(step, sbuf), dd->ncg_home);
6660 dd_sort_state(dd, fr->cg_cm, fr, state_local,
6661 bResortAll ? -1 : ncg_home_old);
6663 /* After sorting and compacting we set the correct size */
6664 dd_resize_state(state_local, f, comm->atomRanges.numHomeAtoms());
6666 /* Rebuild all the indices */
6667 ga2la_clear(dd->ga2la);
6670 wallcycle_sub_stop(wcycle, ewcsDD_GRID);
6673 wallcycle_sub_start(wcycle, ewcsDD_SETUPCOMM);
6675 /* Setup up the communication and communicate the coordinates */
6676 setup_dd_communication(dd, state_local->box, &ddbox, fr, state_local, f);
6678 /* Set the indices */
6679 make_dd_indices(dd, cgs_gl->index, ncgindex_set);
6681 /* Set the charge group boundaries for neighbor searching */
6682 set_cg_boundaries(&comm->zones);
6684 if (fr->cutoff_scheme == ecutsVERLET)
6686 /* When bSortCG=true, we have already set the size for zone 0 */
6687 set_zones_size(dd, state_local->box, &ddbox,
6688 bSortCG ? 1 : 0, comm->zones.n,
6692 wallcycle_sub_stop(wcycle, ewcsDD_SETUPCOMM);
6695 write_dd_pdb("dd_home",step,"dump",top_global,cr,
6696 -1,as_rvec_array(state_local->x.data()),state_local->box);
6699 wallcycle_sub_start(wcycle, ewcsDD_MAKETOP);
6701 /* Extract a local topology from the global topology */
6702 for (int i = 0; i < dd->ndim; i++)
6704 np[dd->dim[i]] = comm->cd[i].numPulses();
6706 dd_make_local_top(dd, &comm->zones, dd->npbcdim, state_local->box,
6707 comm->cellsize_min, np,
6709 fr->cutoff_scheme == ecutsGROUP ? fr->cg_cm : as_rvec_array(state_local->x.data()),
6710 vsite, top_global, top_local);
6712 wallcycle_sub_stop(wcycle, ewcsDD_MAKETOP);
6714 wallcycle_sub_start(wcycle, ewcsDD_MAKECONSTR);
6716 /* Set up the special atom communication */
6717 int n = comm->atomRanges.end(DDAtomRanges::Type::Zones);
6718 for (int i = static_cast<int>(DDAtomRanges::Type::Zones) + 1; i < static_cast<int>(DDAtomRanges::Type::Number); i++)
6720 auto range = static_cast<DDAtomRanges::Type>(i);
6723 case DDAtomRanges::Type::Vsites:
6724 if (vsite && vsite->n_intercg_vsite)
6726 n = dd_make_local_vsites(dd, n, top_local->idef.il);
6729 case DDAtomRanges::Type::Constraints:
6730 if (dd->bInterCGcons || dd->bInterCGsettles)
6732 /* Only for inter-cg constraints we need special code */
6733 n = dd_make_local_constraints(dd, n, top_global, fr->cginfo,
6734 constr, ir->nProjOrder,
6735 top_local->idef.il);
6739 gmx_incons("Unknown special atom type setup");
6741 comm->atomRanges.setEnd(range, n);
6744 wallcycle_sub_stop(wcycle, ewcsDD_MAKECONSTR);
6746 wallcycle_sub_start(wcycle, ewcsDD_TOPOTHER);
6748 /* Make space for the extra coordinates for virtual site
6749 * or constraint communication.
6751 state_local->natoms = comm->atomRanges.numAtomsTotal();
6753 dd_resize_state(state_local, f, state_local->natoms);
6755 if (fr->haveDirectVirialContributions)
6757 if (vsite && vsite->n_intercg_vsite)
6759 nat_f_novirsum = comm->atomRanges.end(DDAtomRanges::Type::Vsites);
6763 if (EEL_FULL(ir->coulombtype) && dd->n_intercg_excl > 0)
6765 nat_f_novirsum = comm->atomRanges.end(DDAtomRanges::Type::Zones);
6769 nat_f_novirsum = comm->atomRanges.numHomeAtoms();
6778 /* Set the number of atoms required for the force calculation.
6779 * Forces need to be constrained when doing energy
6780 * minimization. For simple simulations we could avoid some
6781 * allocation, zeroing and copying, but this is probably not worth
6782 * the complications and checking.
6784 forcerec_set_ranges(fr, dd->ncg_home, dd->globalAtomGroupIndices.size(),
6785 comm->atomRanges.end(DDAtomRanges::Type::Zones),
6786 comm->atomRanges.end(DDAtomRanges::Type::Constraints),
6789 /* Update atom data for mdatoms and several algorithms */
6790 mdAlgorithmsSetupAtomData(cr, ir, top_global, top_local, fr,
6791 nullptr, mdAtoms, constr, vsite, nullptr);
6793 auto mdatoms = mdAtoms->mdatoms();
6794 if (!thisRankHasDuty(cr, DUTY_PME))
6796 /* Send the charges and/or c6/sigmas to our PME only node */
6797 gmx_pme_send_parameters(cr,
6799 mdatoms->nChargePerturbed, mdatoms->nTypePerturbed,
6800 mdatoms->chargeA, mdatoms->chargeB,
6801 mdatoms->sqrt_c6A, mdatoms->sqrt_c6B,
6802 mdatoms->sigmaA, mdatoms->sigmaB,
6803 dd_pme_maxshift_x(dd), dd_pme_maxshift_y(dd));
6808 /* Update the local pull groups */
6809 dd_make_local_pull_groups(cr, ir->pull_work, mdatoms);
6814 /* Update the local rotation groups */
6815 dd_make_local_rotation_groups(dd, ir->rot);
6818 if (ir->eSwapCoords != eswapNO)
6820 /* Update the local groups needed for ion swapping */
6821 dd_make_local_swap_groups(dd, ir->swap);
6824 /* Update the local atoms to be communicated via the IMD protocol if bIMD is TRUE. */
6825 dd_make_local_IMD_atoms(ir->bIMD, dd, ir->imd);
6827 add_dd_statistics(dd);
6829 /* Make sure we only count the cycles for this DD partitioning */
6830 clear_dd_cycle_counts(dd);
6832 /* Because the order of the atoms might have changed since
6833 * the last vsite construction, we need to communicate the constructing
6834 * atom coordinates again (for spreading the forces this MD step).
6836 dd_move_x_vsites(dd, state_local->box, as_rvec_array(state_local->x.data()));
6838 wallcycle_sub_stop(wcycle, ewcsDD_TOPOTHER);
6840 if (comm->nstDDDump > 0 && step % comm->nstDDDump == 0)
6842 dd_move_x(dd, state_local->box, state_local->x, nullWallcycle);
6843 write_dd_pdb("dd_dump", step, "dump", top_global, cr,
6844 -1, as_rvec_array(state_local->x.data()), state_local->box);
6847 /* Store the partitioning step */
6848 comm->partition_step = step;
6850 /* Increase the DD partitioning counter */
6852 /* The state currently matches this DD partitioning count, store it */
6853 state_local->ddp_count = dd->ddp_count;
6856 /* The DD master node knows the complete cg distribution,
6857 * store the count so we can possibly skip the cg info communication.
6859 comm->master_cg_ddp_count = (bSortCG ? 0 : dd->ddp_count);
6862 if (comm->DD_debug > 0)
6864 /* Set the env var GMX_DD_DEBUG if you suspect corrupted indices */
6865 check_index_consistency(dd, top_global->natoms, ncg_mtop(top_global),
6866 "after partitioning");
6869 wallcycle_stop(wcycle, ewcDOMDEC);
6872 /*! \brief Check whether bonded interactions are missing, if appropriate */
6873 void checkNumberOfBondedInteractions(FILE *fplog,
6875 int totalNumberOfBondedInteractions,
6876 const gmx_mtop_t *top_global,
6877 const gmx_localtop_t *top_local,
6878 const t_state *state,
6879 bool *shouldCheckNumberOfBondedInteractions)
6881 if (*shouldCheckNumberOfBondedInteractions)
6883 if (totalNumberOfBondedInteractions != cr->dd->nbonded_global)
6885 dd_print_missing_interactions(fplog, cr, totalNumberOfBondedInteractions, top_global, top_local, state); // Does not return
6887 *shouldCheckNumberOfBondedInteractions = false;