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53 #include "gromacs/domdec/collect.h"
54 #include "gromacs/domdec/dlb.h"
55 #include "gromacs/domdec/dlbtiming.h"
56 #include "gromacs/domdec/domdec_network.h"
57 #include "gromacs/domdec/ga2la.h"
58 #include "gromacs/domdec/gpuhaloexchange.h"
59 #include "gromacs/domdec/options.h"
60 #include "gromacs/domdec/partition.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/listed_forces/manage_threading.h"
66 #include "gromacs/math/vec.h"
67 #include "gromacs/math/vectypes.h"
68 #include "gromacs/mdlib/calc_verletbuf.h"
69 #include "gromacs/mdlib/constr.h"
70 #include "gromacs/mdlib/constraintrange.h"
71 #include "gromacs/mdlib/updategroups.h"
72 #include "gromacs/mdlib/vsite.h"
73 #include "gromacs/mdtypes/commrec.h"
74 #include "gromacs/mdtypes/forceoutput.h"
75 #include "gromacs/mdtypes/inputrec.h"
76 #include "gromacs/mdtypes/mdrunoptions.h"
77 #include "gromacs/mdtypes/state.h"
78 #include "gromacs/pbcutil/ishift.h"
79 #include "gromacs/pbcutil/pbc.h"
80 #include "gromacs/pulling/pull.h"
81 #include "gromacs/timing/wallcycle.h"
82 #include "gromacs/topology/block.h"
83 #include "gromacs/topology/idef.h"
84 #include "gromacs/topology/ifunc.h"
85 #include "gromacs/topology/mtop_lookup.h"
86 #include "gromacs/topology/mtop_util.h"
87 #include "gromacs/topology/topology.h"
88 #include "gromacs/utility/basedefinitions.h"
89 #include "gromacs/utility/basenetwork.h"
90 #include "gromacs/utility/cstringutil.h"
91 #include "gromacs/utility/exceptions.h"
92 #include "gromacs/utility/fatalerror.h"
93 #include "gromacs/utility/gmxmpi.h"
94 #include "gromacs/utility/logger.h"
95 #include "gromacs/utility/real.h"
96 #include "gromacs/utility/smalloc.h"
97 #include "gromacs/utility/strconvert.h"
98 #include "gromacs/utility/stringstream.h"
99 #include "gromacs/utility/stringutil.h"
100 #include "gromacs/utility/textwriter.h"
102 #include "atomdistribution.h"
104 #include "cellsizes.h"
105 #include "distribute.h"
106 #include "domdec_constraints.h"
107 #include "domdec_internal.h"
108 #include "domdec_setup.h"
109 #include "domdec_vsite.h"
110 #include "redistribute.h"
113 // TODO remove this when moving domdec into gmx namespace
114 using gmx::DdRankOrder;
115 using gmx::DlbOption;
116 using gmx::DomdecOptions;
118 static const char *edlbs_names[int(DlbState::nr)] = { "off", "auto", "locked", "on", "on" };
120 /* The size per atom group of the cggl_flag buffer in gmx_domdec_comm_t */
123 /* The flags for the cggl_flag buffer in gmx_domdec_comm_t */
124 #define DD_FLAG_NRCG 65535
125 #define DD_FLAG_FW(d) (1<<(16+(d)*2))
126 #define DD_FLAG_BW(d) (1<<(16+(d)*2+1))
128 /* The DD zone order */
129 static const ivec dd_zo[DD_MAXZONE] =
130 {{0, 0, 0}, {1, 0, 0}, {1, 1, 0}, {0, 1, 0}, {0, 1, 1}, {0, 0, 1}, {1, 0, 1}, {1, 1, 1}};
132 /* The non-bonded zone-pair setup for domain decomposition
133 * The first number is the i-zone, the second number the first j-zone seen by
134 * this i-zone, the third number the last+1 j-zone seen by this i-zone.
135 * As is, this is for 3D decomposition, where there are 4 i-zones.
136 * With 2D decomposition use only the first 2 i-zones and a last+1 j-zone of 4.
137 * With 1D decomposition use only the first i-zone and a last+1 j-zone of 2.
140 ddNonbondedZonePairRanges[DD_MAXIZONE][3] = {{0, 0, 8},
147 #define dd_index(n,i) ((((i)[ZZ]*(n)[YY] + (i)[YY])*(n)[XX]) + (i)[XX])
149 static void index2xyz(ivec nc,int ind,ivec xyz)
151 xyz[XX] = ind % nc[XX];
152 xyz[YY] = (ind / nc[XX]) % nc[YY];
153 xyz[ZZ] = ind / (nc[YY]*nc[XX]);
157 static void ddindex2xyz(const ivec nc, int ind, ivec xyz)
159 xyz[XX] = ind / (nc[YY]*nc[ZZ]);
160 xyz[YY] = (ind / nc[ZZ]) % nc[YY];
161 xyz[ZZ] = ind % nc[ZZ];
164 static int ddcoord2ddnodeid(gmx_domdec_t *dd, ivec c)
168 const CartesianRankSetup &cartSetup = dd->comm->cartesianRankSetup;
169 const int ddindex = dd_index(dd->nc, c);
170 if (cartSetup.bCartesianPP_PME)
172 ddnodeid = cartSetup.ddindex2ddnodeid[ddindex];
174 else if (cartSetup.bCartesianPP)
177 MPI_Cart_rank(dd->mpi_comm_all, c, &ddnodeid);
188 int ddglatnr(const gmx_domdec_t *dd, int i)
198 if (i >= dd->comm->atomRanges.numAtomsTotal())
200 gmx_fatal(FARGS, "glatnr called with %d, which is larger than the local number of atoms (%d)", i, dd->comm->atomRanges.numAtomsTotal());
202 atnr = dd->globalAtomIndices[i] + 1;
208 t_block *dd_charge_groups_global(gmx_domdec_t *dd)
210 return &dd->comm->cgs_gl;
213 gmx::ArrayRef<const gmx::RangePartitioning> getUpdateGroupingPerMoleculetype(const gmx_domdec_t &dd)
215 GMX_RELEASE_ASSERT(dd.comm, "Need a valid dd.comm");
216 return dd.comm->systemInfo.updateGroupingPerMoleculetype;
219 void dd_store_state(gmx_domdec_t *dd, t_state *state)
223 if (state->ddp_count != dd->ddp_count)
225 gmx_incons("The MD state does not match the domain decomposition state");
228 state->cg_gl.resize(dd->ncg_home);
229 for (i = 0; i < dd->ncg_home; i++)
231 state->cg_gl[i] = dd->globalAtomGroupIndices[i];
234 state->ddp_count_cg_gl = dd->ddp_count;
237 gmx_domdec_zones_t *domdec_zones(gmx_domdec_t *dd)
239 return &dd->comm->zones;
242 void dd_get_ns_ranges(const gmx_domdec_t *dd, int icg,
243 int *jcg0, int *jcg1, ivec shift0, ivec shift1)
245 gmx_domdec_zones_t *zones;
248 zones = &dd->comm->zones;
251 while (icg >= zones->izone[izone].cg1)
260 else if (izone < zones->nizone)
262 *jcg0 = zones->izone[izone].jcg0;
266 gmx_fatal(FARGS, "DD icg %d out of range: izone (%d) >= nizone (%d)",
267 icg, izone, zones->nizone);
270 *jcg1 = zones->izone[izone].jcg1;
272 for (d = 0; d < dd->ndim; d++)
275 shift0[dim] = zones->izone[izone].shift0[dim];
276 shift1[dim] = zones->izone[izone].shift1[dim];
277 if (dd->comm->tric_dir[dim] || (isDlbOn(dd->comm) && d > 0))
279 /* A conservative approach, this can be optimized */
286 int dd_numHomeAtoms(const gmx_domdec_t &dd)
288 return dd.comm->atomRanges.numHomeAtoms();
291 int dd_natoms_mdatoms(const gmx_domdec_t *dd)
293 /* We currently set mdatoms entries for all atoms:
294 * local + non-local + communicated for vsite + constraints
297 return dd->comm->atomRanges.numAtomsTotal();
300 int dd_natoms_vsite(const gmx_domdec_t *dd)
302 return dd->comm->atomRanges.end(DDAtomRanges::Type::Vsites);
305 void dd_get_constraint_range(const gmx_domdec_t *dd, int *at_start, int *at_end)
307 *at_start = dd->comm->atomRanges.start(DDAtomRanges::Type::Constraints);
308 *at_end = dd->comm->atomRanges.end(DDAtomRanges::Type::Constraints);
311 void dd_move_x(gmx_domdec_t *dd,
313 gmx::ArrayRef<gmx::RVec> x,
314 gmx_wallcycle *wcycle)
316 wallcycle_start(wcycle, ewcMOVEX);
319 gmx_domdec_comm_t *comm;
320 gmx_domdec_comm_dim_t *cd;
321 rvec shift = {0, 0, 0};
322 gmx_bool bPBC, bScrew;
327 nat_tot = comm->atomRanges.numHomeAtoms();
328 for (int d = 0; d < dd->ndim; d++)
330 bPBC = (dd->ci[dd->dim[d]] == 0);
331 bScrew = (bPBC && dd->unitCellInfo.haveScrewPBC && dd->dim[d] == XX);
334 copy_rvec(box[dd->dim[d]], shift);
337 for (const gmx_domdec_ind_t &ind : cd->ind)
339 DDBufferAccess<gmx::RVec> sendBufferAccess(comm->rvecBuffer, ind.nsend[nzone + 1]);
340 gmx::ArrayRef<gmx::RVec> &sendBuffer = sendBufferAccess.buffer;
344 for (int j : ind.index)
346 sendBuffer[n] = x[j];
352 for (int j : ind.index)
354 /* We need to shift the coordinates */
355 for (int d = 0; d < DIM; d++)
357 sendBuffer[n][d] = x[j][d] + shift[d];
364 for (int j : ind.index)
367 sendBuffer[n][XX] = x[j][XX] + shift[XX];
369 * This operation requires a special shift force
370 * treatment, which is performed in calc_vir.
372 sendBuffer[n][YY] = box[YY][YY] - x[j][YY];
373 sendBuffer[n][ZZ] = box[ZZ][ZZ] - x[j][ZZ];
378 DDBufferAccess<gmx::RVec> receiveBufferAccess(comm->rvecBuffer2, cd->receiveInPlace ? 0 : ind.nrecv[nzone + 1]);
380 gmx::ArrayRef<gmx::RVec> receiveBuffer;
381 if (cd->receiveInPlace)
383 receiveBuffer = gmx::arrayRefFromArray(x.data() + nat_tot, ind.nrecv[nzone + 1]);
387 receiveBuffer = receiveBufferAccess.buffer;
389 /* Send and receive the coordinates */
390 ddSendrecv(dd, d, dddirBackward,
391 sendBuffer, receiveBuffer);
393 if (!cd->receiveInPlace)
396 for (int zone = 0; zone < nzone; zone++)
398 for (int i = ind.cell2at0[zone]; i < ind.cell2at1[zone]; i++)
400 x[i] = receiveBuffer[j++];
404 nat_tot += ind.nrecv[nzone+1];
409 wallcycle_stop(wcycle, ewcMOVEX);
412 void dd_move_f(gmx_domdec_t *dd,
413 gmx::ForceWithShiftForces *forceWithShiftForces,
414 gmx_wallcycle *wcycle)
416 wallcycle_start(wcycle, ewcMOVEF);
418 gmx::ArrayRef<gmx::RVec> f = forceWithShiftForces->force();
419 gmx::ArrayRef<gmx::RVec> fshift = forceWithShiftForces->shiftForces();
421 gmx_domdec_comm_t &comm = *dd->comm;
422 int nzone = comm.zones.n/2;
423 int nat_tot = comm.atomRanges.end(DDAtomRanges::Type::Zones);
424 for (int d = dd->ndim-1; d >= 0; d--)
426 /* Only forces in domains near the PBC boundaries need to
427 consider PBC in the treatment of fshift */
428 const bool shiftForcesNeedPbc = (forceWithShiftForces->computeVirial() && dd->ci[dd->dim[d]] == 0);
429 const bool applyScrewPbc = (shiftForcesNeedPbc && dd->unitCellInfo.haveScrewPBC && dd->dim[d] == XX);
430 /* Determine which shift vector we need */
431 ivec vis = { 0, 0, 0 };
433 const int is = IVEC2IS(vis);
435 /* Loop over the pulses */
436 const gmx_domdec_comm_dim_t &cd = comm.cd[d];
437 for (int p = cd.numPulses() - 1; p >= 0; p--)
439 const gmx_domdec_ind_t &ind = cd.ind[p];
440 DDBufferAccess<gmx::RVec> receiveBufferAccess(comm.rvecBuffer, ind.nsend[nzone + 1]);
441 gmx::ArrayRef<gmx::RVec> &receiveBuffer = receiveBufferAccess.buffer;
443 nat_tot -= ind.nrecv[nzone+1];
445 DDBufferAccess<gmx::RVec> sendBufferAccess(comm.rvecBuffer2, cd.receiveInPlace ? 0 : ind.nrecv[nzone + 1]);
447 gmx::ArrayRef<gmx::RVec> sendBuffer;
448 if (cd.receiveInPlace)
450 sendBuffer = gmx::arrayRefFromArray(f.data() + nat_tot, ind.nrecv[nzone + 1]);
454 sendBuffer = sendBufferAccess.buffer;
456 for (int zone = 0; zone < nzone; zone++)
458 for (int i = ind.cell2at0[zone]; i < ind.cell2at1[zone]; i++)
460 sendBuffer[j++] = f[i];
464 /* Communicate the forces */
465 ddSendrecv(dd, d, dddirForward,
466 sendBuffer, receiveBuffer);
467 /* Add the received forces */
469 if (!shiftForcesNeedPbc)
471 for (int j : ind.index)
473 for (int d = 0; d < DIM; d++)
475 f[j][d] += receiveBuffer[n][d];
480 else if (!applyScrewPbc)
482 for (int j : ind.index)
484 for (int d = 0; d < DIM; d++)
486 f[j][d] += receiveBuffer[n][d];
488 /* Add this force to the shift force */
489 for (int d = 0; d < DIM; d++)
491 fshift[is][d] += receiveBuffer[n][d];
498 for (int j : ind.index)
500 /* Rotate the force */
501 f[j][XX] += receiveBuffer[n][XX];
502 f[j][YY] -= receiveBuffer[n][YY];
503 f[j][ZZ] -= receiveBuffer[n][ZZ];
504 if (shiftForcesNeedPbc)
506 /* Add this force to the shift force */
507 for (int d = 0; d < DIM; d++)
509 fshift[is][d] += receiveBuffer[n][d];
518 wallcycle_stop(wcycle, ewcMOVEF);
521 /* Convenience function for extracting a real buffer from an rvec buffer
523 * To reduce the number of temporary communication buffers and avoid
524 * cache polution, we reuse gmx::RVec buffers for storing reals.
525 * This functions return a real buffer reference with the same number
526 * of elements as the gmx::RVec buffer (so 1/3 of the size in bytes).
528 static gmx::ArrayRef<real>
529 realArrayRefFromRvecArrayRef(gmx::ArrayRef<gmx::RVec> arrayRef)
531 return gmx::arrayRefFromArray(as_rvec_array(arrayRef.data())[0],
535 void dd_atom_spread_real(gmx_domdec_t *dd, real v[])
538 gmx_domdec_comm_t *comm;
539 gmx_domdec_comm_dim_t *cd;
544 nat_tot = comm->atomRanges.numHomeAtoms();
545 for (int d = 0; d < dd->ndim; d++)
548 for (const gmx_domdec_ind_t &ind : cd->ind)
550 /* Note: We provision for RVec instead of real, so a factor of 3
551 * more than needed. The buffer actually already has this size
552 * and we pass a plain pointer below, so this does not matter.
554 DDBufferAccess<gmx::RVec> sendBufferAccess(comm->rvecBuffer, ind.nsend[nzone + 1]);
555 gmx::ArrayRef<real> sendBuffer = realArrayRefFromRvecArrayRef(sendBufferAccess.buffer);
557 for (int j : ind.index)
559 sendBuffer[n++] = v[j];
562 DDBufferAccess<gmx::RVec> receiveBufferAccess(comm->rvecBuffer2, cd->receiveInPlace ? 0 : ind.nrecv[nzone + 1]);
564 gmx::ArrayRef<real> receiveBuffer;
565 if (cd->receiveInPlace)
567 receiveBuffer = gmx::arrayRefFromArray(v + nat_tot, ind.nrecv[nzone + 1]);
571 receiveBuffer = realArrayRefFromRvecArrayRef(receiveBufferAccess.buffer);
573 /* Send and receive the data */
574 ddSendrecv(dd, d, dddirBackward,
575 sendBuffer, receiveBuffer);
576 if (!cd->receiveInPlace)
579 for (int zone = 0; zone < nzone; zone++)
581 for (int i = ind.cell2at0[zone]; i < ind.cell2at1[zone]; i++)
583 v[i] = receiveBuffer[j++];
587 nat_tot += ind.nrecv[nzone+1];
593 void dd_atom_sum_real(gmx_domdec_t *dd, real v[])
596 gmx_domdec_comm_t *comm;
597 gmx_domdec_comm_dim_t *cd;
601 nzone = comm->zones.n/2;
602 nat_tot = comm->atomRanges.end(DDAtomRanges::Type::Zones);
603 for (int d = dd->ndim-1; d >= 0; d--)
606 for (int p = cd->numPulses() - 1; p >= 0; p--)
608 const gmx_domdec_ind_t &ind = cd->ind[p];
610 /* Note: We provision for RVec instead of real, so a factor of 3
611 * more than needed. The buffer actually already has this size
612 * and we typecast, so this works as intended.
614 DDBufferAccess<gmx::RVec> receiveBufferAccess(comm->rvecBuffer, ind.nsend[nzone + 1]);
615 gmx::ArrayRef<real> receiveBuffer = realArrayRefFromRvecArrayRef(receiveBufferAccess.buffer);
616 nat_tot -= ind.nrecv[nzone + 1];
618 DDBufferAccess<gmx::RVec> sendBufferAccess(comm->rvecBuffer2, cd->receiveInPlace ? 0 : ind.nrecv[nzone + 1]);
620 gmx::ArrayRef<real> sendBuffer;
621 if (cd->receiveInPlace)
623 sendBuffer = gmx::arrayRefFromArray(v + nat_tot, ind.nrecv[nzone + 1]);
627 sendBuffer = realArrayRefFromRvecArrayRef(sendBufferAccess.buffer);
629 for (int zone = 0; zone < nzone; zone++)
631 for (int i = ind.cell2at0[zone]; i < ind.cell2at1[zone]; i++)
633 sendBuffer[j++] = v[i];
637 /* Communicate the forces */
638 ddSendrecv(dd, d, dddirForward,
639 sendBuffer, receiveBuffer);
640 /* Add the received forces */
642 for (int j : ind.index)
644 v[j] += receiveBuffer[n];
652 real dd_cutoff_multibody(const gmx_domdec_t *dd)
654 const gmx_domdec_comm_t &comm = *dd->comm;
655 const DDSystemInfo &systemInfo = comm.systemInfo;
658 if (systemInfo.haveInterDomainMultiBodyBondeds)
660 if (comm.cutoff_mbody > 0)
662 r = comm.cutoff_mbody;
666 /* cutoff_mbody=0 means we do not have DLB */
667 r = comm.cellsize_min[dd->dim[0]];
668 for (int di = 1; di < dd->ndim; di++)
670 r = std::min(r, comm.cellsize_min[dd->dim[di]]);
672 if (comm.systemInfo.filterBondedCommunication)
674 r = std::max(r, comm.cutoff_mbody);
678 r = std::min(r, systemInfo.cutoff);
686 real dd_cutoff_twobody(const gmx_domdec_t *dd)
690 r_mb = dd_cutoff_multibody(dd);
692 return std::max(dd->comm->systemInfo.cutoff, r_mb);
696 static void dd_cart_coord2pmecoord(const DDRankSetup &ddRankSetup,
697 const CartesianRankSetup &cartSetup,
701 const int nc = ddRankSetup.numPPCells[cartSetup.cartpmedim];
702 const int ntot = cartSetup.ntot[cartSetup.cartpmedim];
703 copy_ivec(coord, coord_pme);
704 coord_pme[cartSetup.cartpmedim] =
705 nc + (coord[cartSetup.cartpmedim]*(ntot - nc) + (ntot - nc)/2)/nc;
708 /* Returns the PME rank index in 0...npmenodes-1 for the PP cell with index ddCellIndex */
709 static int ddindex2pmeindex(const DDRankSetup &ddRankSetup,
710 const int ddCellIndex)
712 const int npp = ddRankSetup.numPPRanks;
713 const int npme = ddRankSetup.numRanksDoingPme;
715 /* Here we assign a PME node to communicate with this DD node
716 * by assuming that the major index of both is x.
717 * We add npme/2 to obtain an even distribution.
719 return (ddCellIndex*npme + npme/2)/npp;
722 static std::vector<int> dd_interleaved_pme_ranks(const DDRankSetup &ddRankSetup)
724 std::vector<int> pmeRanks(ddRankSetup.numRanksDoingPme);
727 for (int i = 0; i < ddRankSetup.numPPRanks; i++)
729 const int p0 = ddindex2pmeindex(ddRankSetup, i);
730 const int p1 = ddindex2pmeindex(ddRankSetup, i + 1);
731 if (i + 1 == ddRankSetup.numPPRanks || p1 > p0)
735 fprintf(debug, "pme_rank[%d] = %d\n", n, i+1+n);
737 pmeRanks[n] = i + 1 + n;
745 static int gmx_ddcoord2pmeindex(const t_commrec *cr, int x, int y, int z)
753 if (dd->comm->bCartesian) {
754 gmx_ddindex2xyz(dd->nc,ddindex,coords);
755 dd_coords2pmecoords(dd,coords,coords_pme);
756 copy_ivec(dd->ntot,nc);
757 nc[dd->cartpmedim] -= dd->nc[dd->cartpmedim];
758 coords_pme[dd->cartpmedim] -= dd->nc[dd->cartpmedim];
760 slab = (coords_pme[XX]*nc[YY] + coords_pme[YY])*nc[ZZ] + coords_pme[ZZ];
762 slab = (ddindex*cr->npmenodes + cr->npmenodes/2)/dd->nnodes;
768 slab = ddindex2pmeindex(dd->comm->ddRankSetup, dd_index(dd->nc, coords));
773 static int ddcoord2simnodeid(const t_commrec *cr, int x, int y, int z)
775 const CartesianRankSetup &cartSetup = cr->dd->comm->cartesianRankSetup;
776 ivec coords = { x, y, z };
779 if (cartSetup.bCartesianPP_PME)
782 MPI_Cart_rank(cr->mpi_comm_mysim, coords, &nodeid);
787 int ddindex = dd_index(cr->dd->nc, coords);
788 if (cartSetup.bCartesianPP)
790 nodeid = cartSetup.ddindex2simnodeid[ddindex];
794 if (cr->dd->comm->ddRankSetup.usePmeOnlyRanks)
796 nodeid = ddindex + gmx_ddcoord2pmeindex(cr, x, y, z);
808 static int dd_simnode2pmenode(const DDRankSetup &ddRankSetup,
809 const CartesianRankSetup &cartSetup,
810 gmx::ArrayRef<const int> pmeRanks,
811 const t_commrec gmx_unused *cr,
812 const int sim_nodeid)
816 /* This assumes a uniform x domain decomposition grid cell size */
817 if (cartSetup.bCartesianPP_PME)
820 ivec coord, coord_pme;
821 MPI_Cart_coords(cr->mpi_comm_mysim, sim_nodeid, DIM, coord);
822 if (coord[cartSetup.cartpmedim] < ddRankSetup.numPPCells[cartSetup.cartpmedim])
824 /* This is a PP rank */
825 dd_cart_coord2pmecoord(ddRankSetup, cartSetup, coord, coord_pme);
826 MPI_Cart_rank(cr->mpi_comm_mysim, coord_pme, &pmenode);
830 else if (cartSetup.bCartesianPP)
832 if (sim_nodeid < ddRankSetup.numPPRanks)
834 pmenode = ddRankSetup.numPPRanks + ddindex2pmeindex(ddRankSetup, sim_nodeid);
839 /* This assumes DD cells with identical x coordinates
840 * are numbered sequentially.
842 if (pmeRanks.empty())
844 if (sim_nodeid < ddRankSetup.numPPRanks)
846 /* The DD index equals the nodeid */
847 pmenode = ddRankSetup.numPPRanks + ddindex2pmeindex(ddRankSetup, sim_nodeid);
853 while (sim_nodeid > pmeRanks[i])
857 if (sim_nodeid < pmeRanks[i])
859 pmenode = pmeRanks[i];
867 NumPmeDomains getNumPmeDomains(const gmx_domdec_t *dd)
872 dd->comm->ddRankSetup.npmenodes_x,
873 dd->comm->ddRankSetup.npmenodes_y
884 std::vector<int> get_pme_ddranks(const t_commrec *cr,
887 const DDRankSetup &ddRankSetup = cr->dd->comm->ddRankSetup;
888 const CartesianRankSetup &cartSetup = cr->dd->comm->cartesianRankSetup;
889 GMX_RELEASE_ASSERT(ddRankSetup.usePmeOnlyRanks, "This function should only be called when PME-only ranks are in use");
890 std::vector<int> ddranks;
891 ddranks.reserve((ddRankSetup.numPPRanks + ddRankSetup.numRanksDoingPme - 1)/ddRankSetup.numRanksDoingPme);
893 for (int x = 0; x < ddRankSetup.numPPCells[XX]; x++)
895 for (int y = 0; y < ddRankSetup.numPPCells[YY]; y++)
897 for (int z = 0; z < ddRankSetup.numPPCells[ZZ]; z++)
899 if (cartSetup.bCartesianPP_PME)
901 ivec coord = { x, y, z };
903 dd_cart_coord2pmecoord(ddRankSetup, cartSetup, coord, coord_pme);
904 if (cr->dd->ci[XX] == coord_pme[XX] &&
905 cr->dd->ci[YY] == coord_pme[YY] &&
906 cr->dd->ci[ZZ] == coord_pme[ZZ])
908 ddranks.push_back(ddcoord2simnodeid(cr, x, y, z));
913 /* The slab corresponds to the nodeid in the PME group */
914 if (gmx_ddcoord2pmeindex(cr, x, y, z) == pmenodeid)
916 ddranks.push_back(ddcoord2simnodeid(cr, x, y, z));
925 static gmx_bool receive_vir_ener(const gmx_domdec_t *dd,
926 gmx::ArrayRef<const int> pmeRanks,
929 gmx_bool bReceive = TRUE;
931 const DDRankSetup &ddRankSetup = dd->comm->ddRankSetup;
932 if (ddRankSetup.usePmeOnlyRanks)
934 const CartesianRankSetup &cartSetup = dd->comm->cartesianRankSetup;
935 if (cartSetup.bCartesianPP_PME)
938 int pmenode = dd_simnode2pmenode(ddRankSetup, cartSetup, pmeRanks, cr, cr->sim_nodeid);
940 MPI_Cart_coords(cr->mpi_comm_mysim, cr->sim_nodeid, DIM, coords);
941 coords[cartSetup.cartpmedim]++;
942 if (coords[cartSetup.cartpmedim] < dd->nc[cartSetup.cartpmedim])
945 MPI_Cart_rank(cr->mpi_comm_mysim, coords, &rank);
946 if (dd_simnode2pmenode(ddRankSetup, cartSetup, pmeRanks, cr, rank) == pmenode)
948 /* This is not the last PP node for pmenode */
953 GMX_RELEASE_ASSERT(false, "Without MPI we should not have Cartesian PP-PME with #PMEnodes < #DDnodes");
958 int pmenode = dd_simnode2pmenode(ddRankSetup, cartSetup, pmeRanks, cr, cr->sim_nodeid);
959 if (cr->sim_nodeid+1 < cr->nnodes &&
960 dd_simnode2pmenode(ddRankSetup, cartSetup, pmeRanks, cr, cr->sim_nodeid + 1) == pmenode)
962 /* This is not the last PP node for pmenode */
971 static void set_slb_pme_dim_f(gmx_domdec_t *dd, int dim, real **dim_f)
973 gmx_domdec_comm_t *comm;
978 snew(*dim_f, dd->nc[dim]+1);
980 for (i = 1; i < dd->nc[dim]; i++)
982 if (comm->slb_frac[dim])
984 (*dim_f)[i] = (*dim_f)[i-1] + comm->slb_frac[dim][i-1];
988 (*dim_f)[i] = static_cast<real>(i)/static_cast<real>(dd->nc[dim]);
991 (*dim_f)[dd->nc[dim]] = 1;
994 static void init_ddpme(gmx_domdec_t *dd, gmx_ddpme_t *ddpme, int dimind)
996 const DDRankSetup &ddRankSetup = dd->comm->ddRankSetup;
998 if (dimind == 0 && dd->dim[0] == YY && ddRankSetup.npmenodes_x == 1)
1004 ddpme->dim = dimind;
1006 ddpme->dim_match = (ddpme->dim == dd->dim[dimind]);
1008 ddpme->nslab = (ddpme->dim == 0 ?
1009 ddRankSetup.npmenodes_x :
1010 ddRankSetup.npmenodes_y);
1012 if (ddpme->nslab <= 1)
1017 const int nso = ddRankSetup.numRanksDoingPme/ddpme->nslab;
1018 /* Determine for each PME slab the PP location range for dimension dim */
1019 snew(ddpme->pp_min, ddpme->nslab);
1020 snew(ddpme->pp_max, ddpme->nslab);
1021 for (int slab = 0; slab < ddpme->nslab; slab++)
1023 ddpme->pp_min[slab] = dd->nc[dd->dim[dimind]] - 1;
1024 ddpme->pp_max[slab] = 0;
1026 for (int i = 0; i < dd->nnodes; i++)
1029 ddindex2xyz(dd->nc, i, xyz);
1030 /* For y only use our y/z slab.
1031 * This assumes that the PME x grid size matches the DD grid size.
1033 if (dimind == 0 || xyz[XX] == dd->ci[XX])
1035 const int pmeindex = ddindex2pmeindex(ddRankSetup, i);
1039 slab = pmeindex/nso;
1043 slab = pmeindex % ddpme->nslab;
1045 ddpme->pp_min[slab] = std::min(ddpme->pp_min[slab], xyz[dimind]);
1046 ddpme->pp_max[slab] = std::max(ddpme->pp_max[slab], xyz[dimind]);
1050 set_slb_pme_dim_f(dd, ddpme->dim, &ddpme->slb_dim_f);
1053 int dd_pme_maxshift_x(const gmx_domdec_t *dd)
1055 const DDRankSetup &ddRankSetup = dd->comm->ddRankSetup;
1057 if (ddRankSetup.ddpme[0].dim == XX)
1059 return ddRankSetup.ddpme[0].maxshift;
1067 int dd_pme_maxshift_y(const gmx_domdec_t *dd)
1069 const DDRankSetup &ddRankSetup = dd->comm->ddRankSetup;
1071 if (ddRankSetup.ddpme[0].dim == YY)
1073 return ddRankSetup.ddpme[0].maxshift;
1075 else if (ddRankSetup.npmedecompdim >= 2 && ddRankSetup.ddpme[1].dim == YY)
1077 return ddRankSetup.ddpme[1].maxshift;
1085 bool ddHaveSplitConstraints(const gmx_domdec_t &dd)
1087 return dd.comm->systemInfo.haveSplitConstraints;
1090 void dd_cycles_add(const gmx_domdec_t *dd, float cycles, int ddCycl)
1092 /* Note that the cycles value can be incorrect, either 0 or some
1093 * extremely large value, when our thread migrated to another core
1094 * with an unsynchronized cycle counter. If this happens less often
1095 * that once per nstlist steps, this will not cause issues, since
1096 * we later subtract the maximum value from the sum over nstlist steps.
1097 * A zero count will slightly lower the total, but that's a small effect.
1098 * Note that the main purpose of the subtraction of the maximum value
1099 * is to avoid throwing off the load balancing when stalls occur due
1100 * e.g. system activity or network congestion.
1102 dd->comm->cycl[ddCycl] += cycles;
1103 dd->comm->cycl_n[ddCycl]++;
1104 if (cycles > dd->comm->cycl_max[ddCycl])
1106 dd->comm->cycl_max[ddCycl] = cycles;
1111 static void make_load_communicator(gmx_domdec_t *dd, int dim_ind, ivec loc)
1116 gmx_bool bPartOfGroup = FALSE;
1118 dim = dd->dim[dim_ind];
1119 copy_ivec(loc, loc_c);
1120 for (i = 0; i < dd->nc[dim]; i++)
1123 rank = dd_index(dd->nc, loc_c);
1124 if (rank == dd->rank)
1126 /* This process is part of the group */
1127 bPartOfGroup = TRUE;
1130 MPI_Comm_split(dd->mpi_comm_all, bPartOfGroup ? 0 : MPI_UNDEFINED, dd->rank,
1134 dd->comm->mpi_comm_load[dim_ind] = c_row;
1135 if (!isDlbDisabled(dd->comm))
1137 DDCellsizesWithDlb &cellsizes = dd->comm->cellsizesWithDlb[dim_ind];
1139 if (dd->ci[dim] == dd->master_ci[dim])
1141 /* This is the root process of this row */
1142 cellsizes.rowMaster = std::make_unique<RowMaster>();
1144 RowMaster &rowMaster = *cellsizes.rowMaster;
1145 rowMaster.cellFrac.resize(ddCellFractionBufferSize(dd, dim_ind));
1146 rowMaster.oldCellFrac.resize(dd->nc[dim] + 1);
1147 rowMaster.isCellMin.resize(dd->nc[dim]);
1150 rowMaster.bounds.resize(dd->nc[dim]);
1152 rowMaster.buf_ncd.resize(dd->nc[dim]);
1156 /* This is not a root process, we only need to receive cell_f */
1157 cellsizes.fracRow.resize(ddCellFractionBufferSize(dd, dim_ind));
1160 if (dd->ci[dim] == dd->master_ci[dim])
1162 snew(dd->comm->load[dim_ind].load, dd->nc[dim]*DD_NLOAD_MAX);
1168 void dd_setup_dlb_resource_sharing(t_commrec *cr,
1172 int physicalnode_id_hash;
1174 MPI_Comm mpi_comm_pp_physicalnode;
1176 if (!thisRankHasDuty(cr, DUTY_PP) || gpu_id < 0)
1178 /* Only ranks with short-ranged tasks (currently) use GPUs.
1179 * If we don't have GPUs assigned, there are no resources to share.
1184 physicalnode_id_hash = gmx_physicalnode_id_hash();
1190 fprintf(debug, "dd_setup_dd_dlb_gpu_sharing:\n");
1191 fprintf(debug, "DD PP rank %d physical node hash %d gpu_id %d\n",
1192 dd->rank, physicalnode_id_hash, gpu_id);
1194 /* Split the PP communicator over the physical nodes */
1195 /* TODO: See if we should store this (before), as it's also used for
1196 * for the nodecomm summation.
1198 // TODO PhysicalNodeCommunicator could be extended/used to handle
1199 // the need for per-node per-group communicators.
1200 MPI_Comm_split(dd->mpi_comm_all, physicalnode_id_hash, dd->rank,
1201 &mpi_comm_pp_physicalnode);
1202 MPI_Comm_split(mpi_comm_pp_physicalnode, gpu_id, dd->rank,
1203 &dd->comm->mpi_comm_gpu_shared);
1204 MPI_Comm_free(&mpi_comm_pp_physicalnode);
1205 MPI_Comm_size(dd->comm->mpi_comm_gpu_shared, &dd->comm->nrank_gpu_shared);
1209 fprintf(debug, "nrank_gpu_shared %d\n", dd->comm->nrank_gpu_shared);
1212 /* Note that some ranks could share a GPU, while others don't */
1214 if (dd->comm->nrank_gpu_shared == 1)
1216 MPI_Comm_free(&dd->comm->mpi_comm_gpu_shared);
1219 GMX_UNUSED_VALUE(cr);
1220 GMX_UNUSED_VALUE(gpu_id);
1224 static void make_load_communicators(gmx_domdec_t gmx_unused *dd)
1227 int dim0, dim1, i, j;
1232 fprintf(debug, "Making load communicators\n");
1235 dd->comm->load = new domdec_load_t[std::max(dd->ndim, 1)];
1236 snew(dd->comm->mpi_comm_load, std::max(dd->ndim, 1));
1244 make_load_communicator(dd, 0, loc);
1248 for (i = 0; i < dd->nc[dim0]; i++)
1251 make_load_communicator(dd, 1, loc);
1257 for (i = 0; i < dd->nc[dim0]; i++)
1261 for (j = 0; j < dd->nc[dim1]; j++)
1264 make_load_communicator(dd, 2, loc);
1271 fprintf(debug, "Finished making load communicators\n");
1276 /*! \brief Sets up the relation between neighboring domains and zones */
1277 static void setup_neighbor_relations(gmx_domdec_t *dd)
1279 int d, dim, i, j, m;
1281 gmx_domdec_zones_t *zones;
1282 gmx_domdec_ns_ranges_t *izone;
1283 GMX_ASSERT((dd->ndim >= 0) && (dd->ndim <= DIM), "Must have valid number of dimensions for DD");
1285 for (d = 0; d < dd->ndim; d++)
1288 copy_ivec(dd->ci, tmp);
1289 tmp[dim] = (tmp[dim] + 1) % dd->nc[dim];
1290 dd->neighbor[d][0] = ddcoord2ddnodeid(dd, tmp);
1291 copy_ivec(dd->ci, tmp);
1292 tmp[dim] = (tmp[dim] - 1 + dd->nc[dim]) % dd->nc[dim];
1293 dd->neighbor[d][1] = ddcoord2ddnodeid(dd, tmp);
1296 fprintf(debug, "DD rank %d neighbor ranks in dir %d are + %d - %d\n",
1299 dd->neighbor[d][1]);
1303 int nzone = (1 << dd->ndim);
1304 int nizone = (1 << std::max(dd->ndim - 1, 0));
1305 assert(nizone >= 1 && nizone <= DD_MAXIZONE);
1307 zones = &dd->comm->zones;
1309 for (i = 0; i < nzone; i++)
1312 clear_ivec(zones->shift[i]);
1313 for (d = 0; d < dd->ndim; d++)
1315 zones->shift[i][dd->dim[d]] = dd_zo[i][m++];
1320 for (i = 0; i < nzone; i++)
1322 for (d = 0; d < DIM; d++)
1324 s[d] = dd->ci[d] - zones->shift[i][d];
1329 else if (s[d] >= dd->nc[d])
1335 zones->nizone = nizone;
1336 for (i = 0; i < zones->nizone; i++)
1338 assert(ddNonbondedZonePairRanges[i][0] == i);
1340 izone = &zones->izone[i];
1341 /* dd_zp3 is for 3D decomposition, for fewer dimensions use only
1342 * j-zones up to nzone.
1344 izone->j0 = std::min(ddNonbondedZonePairRanges[i][1], nzone);
1345 izone->j1 = std::min(ddNonbondedZonePairRanges[i][2], nzone);
1346 for (dim = 0; dim < DIM; dim++)
1348 if (dd->nc[dim] == 1)
1350 /* All shifts should be allowed */
1351 izone->shift0[dim] = -1;
1352 izone->shift1[dim] = 1;
1356 /* Determine the min/max j-zone shift wrt the i-zone */
1357 izone->shift0[dim] = 1;
1358 izone->shift1[dim] = -1;
1359 for (j = izone->j0; j < izone->j1; j++)
1361 int shift_diff = zones->shift[j][dim] - zones->shift[i][dim];
1362 if (shift_diff < izone->shift0[dim])
1364 izone->shift0[dim] = shift_diff;
1366 if (shift_diff > izone->shift1[dim])
1368 izone->shift1[dim] = shift_diff;
1375 if (!isDlbDisabled(dd->comm))
1377 dd->comm->cellsizesWithDlb.resize(dd->ndim);
1380 if (dd->comm->ddSettings.recordLoad)
1382 make_load_communicators(dd);
1386 static void make_pp_communicator(const gmx::MDLogger &mdlog,
1388 t_commrec gmx_unused *cr,
1389 bool gmx_unused reorder)
1392 gmx_domdec_comm_t *comm = dd->comm;
1393 CartesianRankSetup &cartSetup = comm->cartesianRankSetup;
1395 if (cartSetup.bCartesianPP)
1397 /* Set up cartesian communication for the particle-particle part */
1398 GMX_LOG(mdlog.info).appendTextFormatted(
1399 "Will use a Cartesian communicator: %d x %d x %d",
1400 dd->nc[XX], dd->nc[YY], dd->nc[ZZ]);
1403 for (int i = 0; i < DIM; i++)
1408 MPI_Cart_create(cr->mpi_comm_mygroup, DIM, dd->nc, periods, static_cast<int>(reorder),
1410 /* We overwrite the old communicator with the new cartesian one */
1411 cr->mpi_comm_mygroup = comm_cart;
1414 dd->mpi_comm_all = cr->mpi_comm_mygroup;
1415 MPI_Comm_rank(dd->mpi_comm_all, &dd->rank);
1417 if (cartSetup.bCartesianPP_PME)
1419 /* Since we want to use the original cartesian setup for sim,
1420 * and not the one after split, we need to make an index.
1422 cartSetup.ddindex2ddnodeid.resize(dd->nnodes);
1423 cartSetup.ddindex2ddnodeid[dd_index(dd->nc, dd->ci)] = dd->rank;
1424 gmx_sumi(dd->nnodes, cartSetup.ddindex2ddnodeid.data(), cr);
1425 /* Get the rank of the DD master,
1426 * above we made sure that the master node is a PP node.
1437 MPI_Allreduce(&rank, &dd->masterrank, 1, MPI_INT, MPI_SUM, dd->mpi_comm_all);
1439 else if (cartSetup.bCartesianPP)
1441 if (!comm->ddRankSetup.usePmeOnlyRanks)
1443 /* The PP communicator is also
1444 * the communicator for this simulation
1446 cr->mpi_comm_mysim = cr->mpi_comm_mygroup;
1448 cr->nodeid = dd->rank;
1450 MPI_Cart_coords(dd->mpi_comm_all, dd->rank, DIM, dd->ci);
1452 /* We need to make an index to go from the coordinates
1453 * to the nodeid of this simulation.
1455 cartSetup.ddindex2simnodeid.resize(dd->nnodes);
1456 std::vector<int> buf(dd->nnodes);
1457 if (thisRankHasDuty(cr, DUTY_PP))
1459 buf[dd_index(dd->nc, dd->ci)] = cr->sim_nodeid;
1461 /* Communicate the ddindex to simulation nodeid index */
1462 MPI_Allreduce(buf.data(), cartSetup.ddindex2simnodeid.data(), dd->nnodes, MPI_INT, MPI_SUM,
1463 cr->mpi_comm_mysim);
1465 /* Determine the master coordinates and rank.
1466 * The DD master should be the same node as the master of this sim.
1468 for (int i = 0; i < dd->nnodes; i++)
1470 if (cartSetup.ddindex2simnodeid[i] == 0)
1472 ddindex2xyz(dd->nc, i, dd->master_ci);
1473 MPI_Cart_rank(dd->mpi_comm_all, dd->master_ci, &dd->masterrank);
1478 fprintf(debug, "The master rank is %d\n", dd->masterrank);
1483 /* No Cartesian communicators */
1484 /* We use the rank in dd->comm->all as DD index */
1485 ddindex2xyz(dd->nc, dd->rank, dd->ci);
1486 /* The simulation master nodeid is 0, so the DD master rank is also 0 */
1488 clear_ivec(dd->master_ci);
1492 GMX_LOG(mdlog.info).appendTextFormatted(
1493 "Domain decomposition rank %d, coordinates %d %d %d\n",
1494 dd->rank, dd->ci[XX], dd->ci[YY], dd->ci[ZZ]);
1498 "Domain decomposition rank %d, coordinates %d %d %d\n\n",
1499 dd->rank, dd->ci[XX], dd->ci[YY], dd->ci[ZZ]);
1503 static void receive_ddindex2simnodeid(gmx_domdec_t *dd,
1507 CartesianRankSetup &cartSetup = dd->comm->cartesianRankSetup;
1509 if (!cartSetup.bCartesianPP_PME && cartSetup.bCartesianPP)
1511 cartSetup.ddindex2simnodeid.resize(dd->nnodes);
1512 std::vector<int> buf(dd->nnodes);
1513 if (thisRankHasDuty(cr, DUTY_PP))
1515 buf[dd_index(dd->nc, dd->ci)] = cr->sim_nodeid;
1517 /* Communicate the ddindex to simulation nodeid index */
1518 MPI_Allreduce(buf.data(), cartSetup.ddindex2simnodeid.data(), dd->nnodes, MPI_INT, MPI_SUM,
1519 cr->mpi_comm_mysim);
1522 GMX_UNUSED_VALUE(dd);
1523 GMX_UNUSED_VALUE(cr);
1527 static CartesianRankSetup
1528 split_communicator(const gmx::MDLogger &mdlog,
1530 const DdRankOrder ddRankOrder,
1531 bool gmx_unused reorder,
1532 const DDRankSetup &ddRankSetup,
1534 std::vector<int> *pmeRanks)
1536 CartesianRankSetup cartSetup;
1538 cartSetup.bCartesianPP = (ddRankOrder == DdRankOrder::cartesian);
1539 cartSetup.bCartesianPP_PME = false;
1541 const ivec &numDDCells = ddRankSetup.numPPCells;
1542 /* Initially we set ntot to the number of PP cells */
1543 copy_ivec(numDDCells, cartSetup.ntot);
1545 if (cartSetup.bCartesianPP)
1547 const int numDDCellsTot = ddRankSetup.numPPRanks;
1549 for (int i = 1; i < DIM; i++)
1551 bDiv[i] = ((ddRankSetup.numRanksDoingPme*numDDCells[i]) % numDDCellsTot == 0);
1553 if (bDiv[YY] || bDiv[ZZ])
1555 cartSetup.bCartesianPP_PME = TRUE;
1556 /* If we have 2D PME decomposition, which is always in x+y,
1557 * we stack the PME only nodes in z.
1558 * Otherwise we choose the direction that provides the thinnest slab
1559 * of PME only nodes as this will have the least effect
1560 * on the PP communication.
1561 * But for the PME communication the opposite might be better.
1563 if (bDiv[ZZ] && (ddRankSetup.npmenodes_y > 1 ||
1565 numDDCells[YY] > numDDCells[ZZ]))
1567 cartSetup.cartpmedim = ZZ;
1571 cartSetup.cartpmedim = YY;
1573 cartSetup.ntot[cartSetup.cartpmedim]
1574 += (ddRankSetup.numRanksDoingPme*numDDCells[cartSetup.cartpmedim])/numDDCellsTot;
1578 GMX_LOG(mdlog.info).appendTextFormatted(
1579 "Number of PME-only ranks (%d) is not a multiple of nx*ny (%d*%d) or nx*nz (%d*%d)",
1580 ddRankSetup.numRanksDoingPme,
1581 numDDCells[XX], numDDCells[YY],
1582 numDDCells[XX], numDDCells[ZZ]);
1583 GMX_LOG(mdlog.info).appendText("Will not use a Cartesian communicator for PP <-> PME\n");
1587 if (cartSetup.bCartesianPP_PME)
1593 GMX_LOG(mdlog.info).appendTextFormatted(
1594 "Will use a Cartesian communicator for PP <-> PME: %d x %d x %d",
1595 cartSetup.ntot[XX], cartSetup.ntot[YY], cartSetup.ntot[ZZ]);
1597 for (int i = 0; i < DIM; i++)
1602 MPI_Cart_create(cr->mpi_comm_mysim, DIM, cartSetup.ntot, periods, static_cast<int>(reorder),
1604 MPI_Comm_rank(comm_cart, &rank);
1605 if (MASTER(cr) && rank != 0)
1607 gmx_fatal(FARGS, "MPI rank 0 was renumbered by MPI_Cart_create, we do not allow this");
1610 /* With this assigment we loose the link to the original communicator
1611 * which will usually be MPI_COMM_WORLD, unless have multisim.
1613 cr->mpi_comm_mysim = comm_cart;
1614 cr->sim_nodeid = rank;
1616 MPI_Cart_coords(cr->mpi_comm_mysim, cr->sim_nodeid, DIM, ddCellIndex);
1618 GMX_LOG(mdlog.info).appendTextFormatted(
1619 "Cartesian rank %d, coordinates %d %d %d\n",
1620 cr->sim_nodeid, ddCellIndex[XX], ddCellIndex[YY], ddCellIndex[ZZ]);
1622 if (ddCellIndex[cartSetup.cartpmedim] < numDDCells[cartSetup.cartpmedim])
1626 if (!ddRankSetup.usePmeOnlyRanks ||
1627 ddCellIndex[cartSetup.cartpmedim] >= numDDCells[cartSetup.cartpmedim])
1629 cr->duty = DUTY_PME;
1632 /* Split the sim communicator into PP and PME only nodes */
1633 MPI_Comm_split(cr->mpi_comm_mysim,
1634 getThisRankDuties(cr),
1635 dd_index(cartSetup.ntot, ddCellIndex),
1636 &cr->mpi_comm_mygroup);
1638 GMX_UNUSED_VALUE(ddCellIndex);
1643 switch (ddRankOrder)
1645 case DdRankOrder::pp_pme:
1646 GMX_LOG(mdlog.info).appendText("Order of the ranks: PP first, PME last");
1648 case DdRankOrder::interleave:
1649 /* Interleave the PP-only and PME-only ranks */
1650 GMX_LOG(mdlog.info).appendText("Interleaving PP and PME ranks");
1651 *pmeRanks = dd_interleaved_pme_ranks(ddRankSetup);
1653 case DdRankOrder::cartesian:
1656 gmx_fatal(FARGS, "Invalid ddRankOrder=%d", static_cast<int>(ddRankOrder));
1659 if (dd_simnode2pmenode(ddRankSetup, cartSetup, *pmeRanks, cr, cr->sim_nodeid) == -1)
1661 cr->duty = DUTY_PME;
1668 /* Split the sim communicator into PP and PME only nodes */
1669 MPI_Comm_split(cr->mpi_comm_mysim,
1670 getThisRankDuties(cr),
1672 &cr->mpi_comm_mygroup);
1673 MPI_Comm_rank(cr->mpi_comm_mygroup, &cr->nodeid);
1677 GMX_LOG(mdlog.info).appendTextFormatted(
1678 "This rank does only %s work.\n",
1679 thisRankHasDuty(cr, DUTY_PP) ? "particle-particle" : "PME-mesh");
1684 /*! \brief Makes the PP communicator and the PME communicator, when needed
1686 * Returns the Cartesian rank setup.
1687 * Sets \p cr->mpi_comm_mygroup
1688 * For PP ranks, sets the DD PP cell index in \p ddCellIndex.
1689 * With separate PME ranks in interleaved order, set the PME ranks in \p pmeRanks.
1691 static CartesianRankSetup
1692 makeGroupCommunicators(const gmx::MDLogger &mdlog,
1693 const DDSettings &ddSettings,
1694 const DdRankOrder ddRankOrder,
1695 const DDRankSetup &ddRankSetup,
1698 std::vector<int> *pmeRanks)
1700 CartesianRankSetup cartSetup;
1702 if (ddRankSetup.usePmeOnlyRanks)
1704 /* Split the communicator into a PP and PME part */
1706 split_communicator(mdlog, cr, ddRankOrder, ddSettings.useCartesianReorder,
1707 ddRankSetup, ddCellIndex, pmeRanks);
1711 /* All nodes do PP and PME */
1712 /* We do not require separate communicators */
1713 cr->mpi_comm_mygroup = cr->mpi_comm_mysim;
1715 cartSetup.bCartesianPP = false;
1716 cartSetup.bCartesianPP_PME = false;
1722 /*! \brief For PP ranks, sets or makes the communicator
1724 * For PME ranks get the rank id.
1725 * For PP only ranks, sets the PME-only rank.
1727 static void setupGroupCommunication(const gmx::MDLogger &mdlog,
1728 const DDSettings &ddSettings,
1729 gmx::ArrayRef<const int> pmeRanks,
1733 const DDRankSetup &ddRankSetup = dd->comm->ddRankSetup;
1734 const CartesianRankSetup &cartSetup = dd->comm->cartesianRankSetup;
1736 if (thisRankHasDuty(cr, DUTY_PP))
1738 /* Copy or make a new PP communicator */
1740 /* We (possibly) reordered the nodes in split_communicator,
1741 * so it is no longer required in make_pp_communicator.
1743 const bool useCartesianReorder =
1744 (ddSettings.useCartesianReorder &&
1745 !cartSetup.bCartesianPP_PME);
1747 make_pp_communicator(mdlog, dd, cr, useCartesianReorder);
1751 receive_ddindex2simnodeid(dd, cr);
1754 if (!thisRankHasDuty(cr, DUTY_PME))
1756 /* Set up the commnuication to our PME node */
1757 dd->pme_nodeid = dd_simnode2pmenode(ddRankSetup, cartSetup, pmeRanks, cr, cr->sim_nodeid);
1758 dd->pme_receive_vir_ener = receive_vir_ener(dd, pmeRanks, cr);
1761 fprintf(debug, "My pme_nodeid %d receive ener %s\n",
1762 dd->pme_nodeid, gmx::boolToString(dd->pme_receive_vir_ener));
1767 dd->pme_nodeid = -1;
1770 /* We can not use DDMASTER(dd), because dd->masterrank is set later */
1773 dd->ma = std::make_unique<AtomDistribution>(dd->nc,
1774 dd->comm->cgs_gl.nr,
1775 dd->comm->cgs_gl.index[dd->comm->cgs_gl.nr]);
1779 static real *get_slb_frac(const gmx::MDLogger &mdlog,
1780 const char *dir, int nc, const char *size_string)
1782 real *slb_frac, tot;
1787 if (nc > 1 && size_string != nullptr)
1789 GMX_LOG(mdlog.info).appendTextFormatted(
1790 "Using static load balancing for the %s direction", dir);
1793 for (i = 0; i < nc; i++)
1796 sscanf(size_string, "%20lf%n", &dbl, &n);
1799 gmx_fatal(FARGS, "Incorrect or not enough DD cell size entries for direction %s: '%s'", dir, size_string);
1806 std::string relativeCellSizes = "Relative cell sizes:";
1807 for (i = 0; i < nc; i++)
1810 relativeCellSizes += gmx::formatString(" %5.3f", slb_frac[i]);
1812 GMX_LOG(mdlog.info).appendText(relativeCellSizes);
1818 static int multi_body_bondeds_count(const gmx_mtop_t *mtop)
1821 gmx_mtop_ilistloop_t iloop = gmx_mtop_ilistloop_init(mtop);
1823 while (const InteractionLists *ilists = gmx_mtop_ilistloop_next(iloop, &nmol))
1825 for (auto &ilist : extractILists(*ilists, IF_BOND))
1827 if (NRAL(ilist.functionType) > 2)
1829 n += nmol*(ilist.iatoms.size()/ilistStride(ilist));
1837 static int dd_getenv(const gmx::MDLogger &mdlog,
1838 const char *env_var, int def)
1844 val = getenv(env_var);
1847 if (sscanf(val, "%20d", &nst) <= 0)
1851 GMX_LOG(mdlog.info).appendTextFormatted(
1852 "Found env.var. %s = %s, using value %d",
1859 static void check_dd_restrictions(const gmx_domdec_t *dd,
1860 const t_inputrec *ir,
1861 const gmx::MDLogger &mdlog)
1863 if (ir->ePBC == epbcSCREW &&
1864 (dd->nc[XX] == 1 || dd->nc[YY] > 1 || dd->nc[ZZ] > 1))
1866 gmx_fatal(FARGS, "With pbc=%s can only do domain decomposition in the x-direction", epbc_names[ir->ePBC]);
1869 if (ir->nstlist == 0)
1871 gmx_fatal(FARGS, "Domain decomposition does not work with nstlist=0");
1874 if (ir->comm_mode == ecmANGULAR && ir->ePBC != epbcNONE)
1876 GMX_LOG(mdlog.warning).appendText("comm-mode angular will give incorrect results when the comm group partially crosses a periodic boundary");
1880 static real average_cellsize_min(const gmx_ddbox_t &ddbox,
1881 const ivec numDomains)
1883 real r = ddbox.box_size[XX];
1884 for (int d = 0; d < DIM; d++)
1886 if (numDomains[d] > 1)
1888 /* Check using the initial average cell size */
1889 r = std::min(r, ddbox.box_size[d]*ddbox.skew_fac[d]/numDomains[d]);
1896 /*! \brief Depending on the DLB initial value return the DLB switched off state or issue an error.
1898 static DlbState forceDlbOffOrBail(DlbState cmdlineDlbState,
1899 const std::string &reasonStr,
1900 const gmx::MDLogger &mdlog)
1902 std::string dlbNotSupportedErr = "Dynamic load balancing requested, but ";
1903 std::string dlbDisableNote = "NOTE: disabling dynamic load balancing as ";
1905 if (cmdlineDlbState == DlbState::onUser)
1907 gmx_fatal(FARGS, "%s", (dlbNotSupportedErr + reasonStr).c_str());
1909 else if (cmdlineDlbState == DlbState::offCanTurnOn)
1911 GMX_LOG(mdlog.info).appendText(dlbDisableNote + reasonStr);
1913 return DlbState::offForever;
1916 /*! \brief Return the dynamic load balancer's initial state based on initial conditions and user inputs.
1918 * This function parses the parameters of "-dlb" command line option setting
1919 * corresponding state values. Then it checks the consistency of the determined
1920 * state with other run parameters and settings. As a result, the initial state
1921 * may be altered or an error may be thrown if incompatibility of options is detected.
1923 * \param [in] mdlog Logger.
1924 * \param [in] dlbOption Enum value for the DLB option.
1925 * \param [in] bRecordLoad True if the load balancer is recording load information.
1926 * \param [in] mdrunOptions Options for mdrun.
1927 * \param [in] ir Pointer mdrun to input parameters.
1928 * \returns DLB initial/startup state.
1930 static DlbState determineInitialDlbState(const gmx::MDLogger &mdlog,
1931 DlbOption dlbOption, gmx_bool bRecordLoad,
1932 const gmx::MdrunOptions &mdrunOptions,
1933 const t_inputrec *ir)
1935 DlbState dlbState = DlbState::offCanTurnOn;
1939 case DlbOption::turnOnWhenUseful: dlbState = DlbState::offCanTurnOn; break;
1940 case DlbOption::no: dlbState = DlbState::offUser; break;
1941 case DlbOption::yes: dlbState = DlbState::onUser; break;
1942 default: gmx_incons("Invalid dlbOption enum value");
1945 /* Reruns don't support DLB: bail or override auto mode */
1946 if (mdrunOptions.rerun)
1948 std::string reasonStr = "it is not supported in reruns.";
1949 return forceDlbOffOrBail(dlbState, reasonStr, mdlog);
1952 /* Unsupported integrators */
1953 if (!EI_DYNAMICS(ir->eI))
1955 auto reasonStr = gmx::formatString("it is only supported with dynamics, not with integrator '%s'.", EI(ir->eI));
1956 return forceDlbOffOrBail(dlbState, reasonStr, mdlog);
1959 /* Without cycle counters we can't time work to balance on */
1962 std::string reasonStr = "cycle counters unsupported or not enabled in the operating system kernel.";
1963 return forceDlbOffOrBail(dlbState, reasonStr, mdlog);
1966 if (mdrunOptions.reproducible)
1968 std::string reasonStr = "you started a reproducible run.";
1971 case DlbState::offUser:
1973 case DlbState::offForever:
1974 GMX_RELEASE_ASSERT(false, "DlbState::offForever is not a valid initial state");
1976 case DlbState::offCanTurnOn:
1977 return forceDlbOffOrBail(dlbState, reasonStr, mdlog);
1978 case DlbState::onCanTurnOff:
1979 GMX_RELEASE_ASSERT(false, "DlbState::offCanTurnOff is not a valid initial state");
1981 case DlbState::onUser:
1982 return forceDlbOffOrBail(dlbState, reasonStr + " In load balanced runs binary reproducibility cannot be ensured.", mdlog);
1984 gmx_fatal(FARGS, "Death horror: undefined case (%d) for load balancing choice", static_cast<int>(dlbState));
1991 /* Sets the order of the DD dimensions, returns the number of DD dimensions */
1992 static int set_dd_dim(const ivec numDDCells,
1993 const DDSettings &ddSettings,
1997 if (ddSettings.useDDOrderZYX)
1999 /* Decomposition order z,y,x */
2000 for (int dim = DIM - 1; dim >= 0; dim--)
2002 if (numDDCells[dim] > 1)
2010 /* Decomposition order x,y,z */
2011 for (int dim = 0; dim < DIM; dim++)
2013 if (numDDCells[dim] > 1)
2022 /* Set dim[0] to avoid extra checks on ndim in several places */
2029 static gmx_domdec_comm_t *init_dd_comm()
2031 gmx_domdec_comm_t *comm = new gmx_domdec_comm_t;
2033 comm->n_load_have = 0;
2034 comm->n_load_collect = 0;
2036 comm->haveTurnedOffDlb = false;
2038 for (int i = 0; i < static_cast<int>(DDAtomRanges::Type::Number); i++)
2040 comm->sum_nat[i] = 0;
2044 comm->load_step = 0;
2047 clear_ivec(comm->load_lim);
2051 /* This should be replaced by a unique pointer */
2052 comm->balanceRegion = ddBalanceRegionAllocate();
2057 /* Returns whether mtop contains constraints and/or vsites */
2058 static bool systemHasConstraintsOrVsites(const gmx_mtop_t &mtop)
2060 auto ilistLoop = gmx_mtop_ilistloop_init(mtop);
2062 while (const InteractionLists *ilists = gmx_mtop_ilistloop_next(ilistLoop, &nmol))
2064 if (!extractILists(*ilists, IF_CONSTRAINT | IF_VSITE).empty())
2073 static void setupUpdateGroups(const gmx::MDLogger &mdlog,
2074 const gmx_mtop_t &mtop,
2075 const t_inputrec &inputrec,
2076 const real cutoffMargin,
2077 DDSystemInfo *systemInfo)
2079 /* When we have constraints and/or vsites, it is beneficial to use
2080 * update groups (when possible) to allow independent update of groups.
2082 if (!systemHasConstraintsOrVsites(mtop))
2084 /* No constraints or vsites, atoms can be updated independently */
2088 systemInfo->updateGroupingPerMoleculetype = gmx::makeUpdateGroups(mtop);
2089 systemInfo->useUpdateGroups =
2090 (!systemInfo->updateGroupingPerMoleculetype.empty() &&
2091 getenv("GMX_NO_UPDATEGROUPS") == nullptr);
2093 if (systemInfo->useUpdateGroups)
2095 int numUpdateGroups = 0;
2096 for (const auto &molblock : mtop.molblock)
2098 numUpdateGroups += molblock.nmol*systemInfo->updateGroupingPerMoleculetype[molblock.type].numBlocks();
2101 systemInfo->maxUpdateGroupRadius =
2102 computeMaxUpdateGroupRadius(mtop,
2103 systemInfo->updateGroupingPerMoleculetype,
2104 maxReferenceTemperature(inputrec));
2106 /* To use update groups, the large domain-to-domain cutoff distance
2107 * should be compatible with the box size.
2109 systemInfo->useUpdateGroups = (atomToAtomIntoDomainToDomainCutoff(*systemInfo, 0) < cutoffMargin);
2111 if (systemInfo->useUpdateGroups)
2113 GMX_LOG(mdlog.info).appendTextFormatted(
2114 "Using update groups, nr %d, average size %.1f atoms, max. radius %.3f nm\n",
2116 mtop.natoms/static_cast<double>(numUpdateGroups),
2117 systemInfo->maxUpdateGroupRadius);
2121 GMX_LOG(mdlog.info).appendTextFormatted("The combination of rlist and box size prohibits the use of update groups\n");
2122 systemInfo->updateGroupingPerMoleculetype.clear();
2127 UnitCellInfo::UnitCellInfo(const t_inputrec &ir) :
2128 npbcdim(ePBC2npbcdim(ir.ePBC)),
2129 numBoundedDimensions(inputrec2nboundeddim(&ir)),
2130 ddBoxIsDynamic(numBoundedDimensions < DIM || inputrecDynamicBox(&ir)),
2131 haveScrewPBC(ir.ePBC == epbcSCREW)
2135 /* Returns whether molecules are always whole, i.e. not broken by PBC */
2137 moleculesAreAlwaysWhole(const gmx_mtop_t &mtop,
2138 const bool useUpdateGroups,
2139 gmx::ArrayRef<const gmx::RangePartitioning> updateGroupingPerMoleculetype)
2141 if (useUpdateGroups)
2143 GMX_RELEASE_ASSERT(updateGroupingPerMoleculetype.size() == mtop.moltype.size(),
2144 "Need one grouping per moltype");
2145 for (size_t mol = 0; mol < mtop.moltype.size(); mol++)
2147 if (updateGroupingPerMoleculetype[mol].numBlocks() > 1)
2155 for (const auto &moltype : mtop.moltype)
2157 if (moltype.atoms.nr > 1)
2167 /*! \brief Generate the simulation system information */
2169 getSystemInfo(const gmx::MDLogger &mdlog,
2171 const DomdecOptions &options,
2172 const gmx_mtop_t *mtop,
2173 const t_inputrec *ir,
2175 gmx::ArrayRef<const gmx::RVec> xGlobal)
2177 const real tenPercentMargin = 1.1;
2179 DDSystemInfo systemInfo;
2181 /* We need to decide on update groups early, as this affects communication distances */
2182 systemInfo.useUpdateGroups = false;
2183 if (ir->cutoff_scheme == ecutsVERLET)
2185 real cutoffMargin = std::sqrt(max_cutoff2(ir->ePBC, box)) - ir->rlist;
2186 setupUpdateGroups(mdlog, *mtop, *ir, cutoffMargin, &systemInfo);
2189 systemInfo.moleculesAreAlwaysWhole =
2190 moleculesAreAlwaysWhole(*mtop,
2191 systemInfo.useUpdateGroups,
2192 systemInfo.updateGroupingPerMoleculetype);
2193 systemInfo.haveInterDomainBondeds = (!systemInfo.moleculesAreAlwaysWhole ||
2194 mtop->bIntermolecularInteractions);
2195 systemInfo.haveInterDomainMultiBodyBondeds = (systemInfo.haveInterDomainBondeds &&
2196 multi_body_bondeds_count(mtop) > 0);
2198 if (systemInfo.useUpdateGroups)
2200 systemInfo.haveSplitConstraints = false;
2201 systemInfo.haveSplitSettles = false;
2205 systemInfo.haveSplitConstraints = gmx::inter_charge_group_constraints(*mtop);
2206 systemInfo.haveSplitSettles = gmx::inter_charge_group_settles(*mtop);
2211 /* Set the cut-off to some very large value,
2212 * so we don't need if statements everywhere in the code.
2213 * We use sqrt, since the cut-off is squared in some places.
2215 systemInfo.cutoff = GMX_CUTOFF_INF;
2219 systemInfo.cutoff = atomToAtomIntoDomainToDomainCutoff(systemInfo, ir->rlist);
2221 systemInfo.minCutoffForMultiBody = 0;
2223 /* Determine the minimum cell size limit, affected by many factors */
2224 systemInfo.cellsizeLimit = 0;
2225 systemInfo.filterBondedCommunication = false;
2227 /* We do not allow home atoms to move beyond the neighboring domain
2228 * between domain decomposition steps, which limits the cell size.
2229 * Get an estimate of cell size limit due to atom displacement.
2230 * In most cases this is a large overestimate, because it assumes
2231 * non-interaction atoms.
2232 * We set the chance to 1 in a trillion steps.
2234 constexpr real c_chanceThatAtomMovesBeyondDomain = 1e-12;
2235 const real limitForAtomDisplacement =
2236 minCellSizeForAtomDisplacement(*mtop, *ir,
2237 systemInfo.updateGroupingPerMoleculetype,
2238 c_chanceThatAtomMovesBeyondDomain);
2239 GMX_LOG(mdlog.info).appendTextFormatted(
2240 "Minimum cell size due to atom displacement: %.3f nm",
2241 limitForAtomDisplacement);
2243 systemInfo.cellsizeLimit = std::max(systemInfo.cellsizeLimit,
2244 limitForAtomDisplacement);
2246 /* TODO: PME decomposition currently requires atoms not to be more than
2247 * 2/3 of comm->cutoff, which is >=rlist, outside of their domain.
2248 * In nearly all cases, limitForAtomDisplacement will be smaller
2249 * than 2/3*rlist, so the PME requirement is satisfied.
2250 * But it would be better for both correctness and performance
2251 * to use limitForAtomDisplacement instead of 2/3*comm->cutoff.
2252 * Note that we would need to improve the pairlist buffer case.
2255 if (systemInfo.haveInterDomainBondeds)
2257 if (options.minimumCommunicationRange > 0)
2259 systemInfo.minCutoffForMultiBody =
2260 atomToAtomIntoDomainToDomainCutoff(systemInfo, options.minimumCommunicationRange);
2261 if (options.useBondedCommunication)
2263 systemInfo.filterBondedCommunication = (systemInfo.minCutoffForMultiBody > systemInfo.cutoff);
2267 systemInfo.cutoff = std::max(systemInfo.cutoff,
2268 systemInfo.minCutoffForMultiBody);
2271 else if (ir->bPeriodicMols)
2273 /* Can not easily determine the required cut-off */
2274 GMX_LOG(mdlog.warning).appendText("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.");
2275 systemInfo.minCutoffForMultiBody = systemInfo.cutoff/2;
2283 dd_bonded_cg_distance(mdlog, mtop, ir, as_rvec_array(xGlobal.data()), box,
2284 options.checkBondedInteractions,
2287 gmx_bcast(sizeof(r_2b), &r_2b, cr);
2288 gmx_bcast(sizeof(r_mb), &r_mb, cr);
2290 /* We use an initial margin of 10% for the minimum cell size,
2291 * except when we are just below the non-bonded cut-off.
2293 if (options.useBondedCommunication)
2295 if (std::max(r_2b, r_mb) > systemInfo.cutoff)
2297 const real r_bonded = std::max(r_2b, r_mb);
2298 systemInfo.minCutoffForMultiBody = tenPercentMargin*r_bonded;
2299 /* This is the (only) place where we turn on the filtering */
2300 systemInfo.filterBondedCommunication = true;
2304 const real r_bonded = r_mb;
2305 systemInfo.minCutoffForMultiBody = std::min(tenPercentMargin*r_bonded,
2308 /* We determine cutoff_mbody later */
2309 systemInfo.increaseMultiBodyCutoff = true;
2313 /* No special bonded communication,
2314 * simply increase the DD cut-off.
2316 systemInfo.minCutoffForMultiBody = tenPercentMargin*std::max(r_2b, r_mb);
2317 systemInfo.cutoff = std::max(systemInfo.cutoff,
2318 systemInfo.minCutoffForMultiBody);
2321 GMX_LOG(mdlog.info).appendTextFormatted(
2322 "Minimum cell size due to bonded interactions: %.3f nm",
2323 systemInfo.minCutoffForMultiBody);
2325 systemInfo.cellsizeLimit = std::max(systemInfo.cellsizeLimit,
2326 systemInfo.minCutoffForMultiBody);
2329 systemInfo.constraintCommunicationRange = 0;
2330 if (systemInfo.haveSplitConstraints && options.constraintCommunicationRange <= 0)
2332 /* There is a cell size limit due to the constraints (P-LINCS) */
2333 systemInfo.constraintCommunicationRange = gmx::constr_r_max(mdlog, mtop, ir);
2334 GMX_LOG(mdlog.info).appendTextFormatted(
2335 "Estimated maximum distance required for P-LINCS: %.3f nm",
2336 systemInfo.constraintCommunicationRange);
2337 if (systemInfo.constraintCommunicationRange > systemInfo.cellsizeLimit)
2339 GMX_LOG(mdlog.info).appendText("This distance will limit the DD cell size, you can override this with -rcon");
2342 else if (options.constraintCommunicationRange > 0)
2344 /* Here we do not check for dd->splitConstraints.
2345 * because one can also set a cell size limit for virtual sites only
2346 * and at this point we don't know yet if there are intercg v-sites.
2348 GMX_LOG(mdlog.info).appendTextFormatted(
2349 "User supplied maximum distance required for P-LINCS: %.3f nm",
2350 options.constraintCommunicationRange);
2351 systemInfo.constraintCommunicationRange = options.constraintCommunicationRange;
2353 systemInfo.cellsizeLimit = std::max(systemInfo.cellsizeLimit,
2354 systemInfo.constraintCommunicationRange);
2359 /*! \brief Set the cell size and interaction limits, as well as the DD grid
2361 * Also computes the initial ddbox.
2364 getDDGridSetup(const gmx::MDLogger &mdlog,
2366 const DomdecOptions &options,
2367 const DDSettings &ddSettings,
2368 const DDSystemInfo &systemInfo,
2369 const gmx_mtop_t *mtop,
2370 const t_inputrec *ir,
2372 gmx::ArrayRef<const gmx::RVec> xGlobal,
2375 DDGridSetup ddGridSetup;
2377 if (options.numCells[XX] > 0)
2379 copy_ivec(options.numCells, ddGridSetup.numDomains);
2380 set_ddbox_cr(*cr, &ddGridSetup.numDomains, *ir, box, xGlobal, ddbox);
2382 if (options.numPmeRanks >= 0)
2384 ddGridSetup.numPmeOnlyRanks = options.numPmeRanks;
2388 /* When the DD grid is set explicitly and -npme is set to auto,
2389 * don't use PME ranks. We check later if the DD grid is
2390 * compatible with the total number of ranks.
2392 ddGridSetup.numPmeOnlyRanks = 0;
2397 set_ddbox_cr(*cr, nullptr, *ir, box, xGlobal, ddbox);
2399 /* We need to choose the optimal DD grid and possibly PME nodes */
2401 dd_choose_grid(mdlog, cr, ir, mtop, box, ddbox,
2402 options.numPmeRanks,
2403 ddSettings.request1DAnd1Pulse,
2404 !isDlbDisabled(ddSettings.initialDlbState),
2408 if (ddGridSetup.numDomains[XX] == 0)
2411 gmx_bool bC = (systemInfo.haveSplitConstraints &&
2412 systemInfo.constraintCommunicationRange > systemInfo.minCutoffForMultiBody);
2413 sprintf(buf, "Change the number of ranks or mdrun option %s%s%s",
2414 !bC ? "-rdd" : "-rcon",
2415 ddSettings.initialDlbState != DlbState::offUser ? " or -dds" : "",
2416 bC ? " or your LINCS settings" : "");
2418 gmx_fatal_collective(FARGS, cr->mpi_comm_mysim, MASTER(cr),
2419 "There is no domain decomposition for %d ranks that is compatible with the given box and a minimum cell size of %g nm\n"
2421 "Look in the log file for details on the domain decomposition",
2422 cr->nnodes - ddGridSetup.numPmeOnlyRanks,
2423 ddGridSetup.cellsizeLimit,
2428 const real acs = average_cellsize_min(*ddbox, ddGridSetup.numDomains);
2429 if (acs < systemInfo.cellsizeLimit)
2431 if (options.numCells[XX] <= 0)
2433 GMX_RELEASE_ASSERT(false, "dd_choose_grid() should return a grid that satisfies the cell size limits");
2437 gmx_fatal_collective(FARGS, cr->mpi_comm_mysim, MASTER(cr),
2438 "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",
2439 acs, systemInfo.cellsizeLimit);
2443 const int numPPRanks = ddGridSetup.numDomains[XX]*ddGridSetup.numDomains[YY]*ddGridSetup.numDomains[ZZ];
2444 if (cr->nnodes - numPPRanks != ddGridSetup.numPmeOnlyRanks)
2446 gmx_fatal_collective(FARGS, cr->mpi_comm_mysim, MASTER(cr),
2447 "The size of the domain decomposition grid (%d) does not match the number of ranks (%d). The total number of ranks is %d",
2448 numPPRanks, cr->nnodes - ddGridSetup.numPmeOnlyRanks, cr->nnodes);
2450 if (ddGridSetup.numPmeOnlyRanks > numPPRanks)
2452 gmx_fatal_collective(FARGS, cr->mpi_comm_mysim, MASTER(cr),
2453 "The number of separate PME ranks (%d) is larger than the number of PP ranks (%d), this is not supported.", ddGridSetup.numPmeOnlyRanks, numPPRanks);
2456 ddGridSetup.numDDDimensions = set_dd_dim(ddGridSetup.numDomains, ddSettings,
2457 ddGridSetup.ddDimensions);
2462 /*! \brief Set the cell size and interaction limits, as well as the DD grid */
2464 getDDRankSetup(const gmx::MDLogger &mdlog,
2466 const DDGridSetup &ddGridSetup,
2467 const t_inputrec &ir)
2469 GMX_LOG(mdlog.info).appendTextFormatted(
2470 "Domain decomposition grid %d x %d x %d, separate PME ranks %d",
2471 ddGridSetup.numDomains[XX], ddGridSetup.numDomains[YY], ddGridSetup.numDomains[ZZ],
2472 ddGridSetup.numPmeOnlyRanks);
2474 DDRankSetup ddRankSetup;
2476 ddRankSetup.numPPRanks = cr->nnodes - ddGridSetup.numPmeOnlyRanks;
2477 copy_ivec(ddGridSetup.numDomains, ddRankSetup.numPPCells);
2479 ddRankSetup.usePmeOnlyRanks = (ddGridSetup.numPmeOnlyRanks > 0);
2480 if (ddRankSetup.usePmeOnlyRanks)
2482 ddRankSetup.numRanksDoingPme = ddGridSetup.numPmeOnlyRanks;
2486 ddRankSetup.numRanksDoingPme = ddGridSetup.numDomains[XX]*ddGridSetup.numDomains[YY]*ddGridSetup.numDomains[ZZ];
2489 if (EEL_PME(ir.coulombtype) || EVDW_PME(ir.vdwtype))
2491 /* The following choices should match those
2492 * in comm_cost_est in domdec_setup.c.
2493 * Note that here the checks have to take into account
2494 * that the decomposition might occur in a different order than xyz
2495 * (for instance through the env.var. GMX_DD_ORDER_ZYX),
2496 * in which case they will not match those in comm_cost_est,
2497 * but since that is mainly for testing purposes that's fine.
2499 if (ddGridSetup.numDDDimensions >= 2 &&
2500 ddGridSetup.ddDimensions[0] == XX &&
2501 ddGridSetup.ddDimensions[1] == YY &&
2502 ddRankSetup.numRanksDoingPme > ddGridSetup.numDomains[XX] &&
2503 ddRankSetup.numRanksDoingPme % ddGridSetup.numDomains[XX] == 0 &&
2504 getenv("GMX_PMEONEDD") == nullptr)
2506 ddRankSetup.npmedecompdim = 2;
2507 ddRankSetup.npmenodes_x = ddGridSetup.numDomains[XX];
2508 ddRankSetup.npmenodes_y = ddRankSetup.numRanksDoingPme/ddRankSetup.npmenodes_x;
2512 /* In case nc is 1 in both x and y we could still choose to
2513 * decompose pme in y instead of x, but we use x for simplicity.
2515 ddRankSetup.npmedecompdim = 1;
2516 if (ddGridSetup.ddDimensions[0] == YY)
2518 ddRankSetup.npmenodes_x = 1;
2519 ddRankSetup.npmenodes_y = ddRankSetup.numRanksDoingPme;
2523 ddRankSetup.npmenodes_x = ddRankSetup.numRanksDoingPme;
2524 ddRankSetup.npmenodes_y = 1;
2527 GMX_LOG(mdlog.info).appendTextFormatted(
2528 "PME domain decomposition: %d x %d x %d",
2529 ddRankSetup.npmenodes_x, ddRankSetup.npmenodes_y, 1);
2533 ddRankSetup.npmedecompdim = 0;
2534 ddRankSetup.npmenodes_x = 0;
2535 ddRankSetup.npmenodes_y = 0;
2541 /*! \brief Set the cell size and interaction limits */
2542 static void set_dd_limits(const gmx::MDLogger &mdlog,
2543 t_commrec *cr, gmx_domdec_t *dd,
2544 const DomdecOptions &options,
2545 const DDSettings &ddSettings,
2546 const DDSystemInfo &systemInfo,
2547 const DDGridSetup &ddGridSetup,
2548 const gmx_mtop_t *mtop,
2549 const t_inputrec *ir,
2550 const gmx_ddbox_t &ddbox)
2552 gmx_domdec_comm_t *comm = dd->comm;
2553 comm->ddSettings = ddSettings;
2555 /* Initialize to GPU share count to 0, might change later */
2556 comm->nrank_gpu_shared = 0;
2558 comm->dlbState = comm->ddSettings.initialDlbState;
2559 dd_dlb_set_should_check_whether_to_turn_dlb_on(dd, TRUE);
2560 /* To consider turning DLB on after 2*nstlist steps we need to check
2561 * at partitioning count 3. Thus we need to increase the first count by 2.
2563 comm->ddPartioningCountFirstDlbOff += 2;
2565 comm->bPMELoadBalDLBLimits = FALSE;
2567 /* Allocate the charge group/atom sorting struct */
2568 comm->sort = std::make_unique<gmx_domdec_sort_t>();
2570 comm->systemInfo = systemInfo;
2572 if (systemInfo.useUpdateGroups)
2574 /* Note: We would like to use dd->nnodes for the atom count estimate,
2575 * but that is not yet available here. But this anyhow only
2576 * affect performance up to the second dd_partition_system call.
2578 const int homeAtomCountEstimate = mtop->natoms/cr->nnodes;
2579 comm->updateGroupsCog =
2580 std::make_unique<gmx::UpdateGroupsCog>(*mtop,
2581 systemInfo.updateGroupingPerMoleculetype,
2582 maxReferenceTemperature(*ir),
2583 homeAtomCountEstimate);
2586 comm->cgs_gl = gmx_mtop_global_cgs(mtop);
2588 /* Set the DD setup given by ddGridSetup */
2589 copy_ivec(ddGridSetup.numDomains, dd->nc);
2590 dd->ndim = ddGridSetup.numDDDimensions;
2591 copy_ivec(ddGridSetup.ddDimensions, dd->dim);
2593 dd->nnodes = dd->nc[XX]*dd->nc[YY]*dd->nc[ZZ];
2595 snew(comm->slb_frac, DIM);
2596 if (isDlbDisabled(comm))
2598 comm->slb_frac[XX] = get_slb_frac(mdlog, "x", dd->nc[XX], options.cellSizeX);
2599 comm->slb_frac[YY] = get_slb_frac(mdlog, "y", dd->nc[YY], options.cellSizeY);
2600 comm->slb_frac[ZZ] = get_slb_frac(mdlog, "z", dd->nc[ZZ], options.cellSizeZ);
2603 /* Set the multi-body cut-off and cellsize limit for DLB */
2604 comm->cutoff_mbody = systemInfo.minCutoffForMultiBody;
2605 comm->cellsize_limit = systemInfo.cellsizeLimit;
2606 if (systemInfo.haveInterDomainBondeds && systemInfo.increaseMultiBodyCutoff)
2608 if (systemInfo.filterBondedCommunication || !isDlbDisabled(comm))
2610 /* Set the bonded communication distance to halfway
2611 * the minimum and the maximum,
2612 * since the extra communication cost is nearly zero.
2614 real acs = average_cellsize_min(ddbox, dd->nc);
2615 comm->cutoff_mbody = 0.5*(systemInfo.minCutoffForMultiBody + acs);
2616 if (!isDlbDisabled(comm))
2618 /* Check if this does not limit the scaling */
2619 comm->cutoff_mbody = std::min(comm->cutoff_mbody,
2620 options.dlbScaling*acs);
2622 if (!systemInfo.filterBondedCommunication)
2624 /* Without bBondComm do not go beyond the n.b. cut-off */
2625 comm->cutoff_mbody = std::min(comm->cutoff_mbody, systemInfo.cutoff);
2626 if (comm->cellsize_limit >= systemInfo.cutoff)
2628 /* We don't loose a lot of efficieny
2629 * when increasing it to the n.b. cut-off.
2630 * It can even be slightly faster, because we need
2631 * less checks for the communication setup.
2633 comm->cutoff_mbody = systemInfo.cutoff;
2636 /* Check if we did not end up below our original limit */
2637 comm->cutoff_mbody = std::max(comm->cutoff_mbody,
2638 systemInfo.minCutoffForMultiBody);
2640 if (comm->cutoff_mbody > comm->cellsize_limit)
2642 comm->cellsize_limit = comm->cutoff_mbody;
2645 /* Without DLB and cutoff_mbody<cutoff, cutoff_mbody is dynamic */
2650 fprintf(debug, "Bonded atom communication beyond the cut-off: %s\n"
2651 "cellsize limit %f\n",
2652 gmx::boolToString(systemInfo.filterBondedCommunication),
2653 comm->cellsize_limit);
2658 check_dd_restrictions(dd, ir, mdlog);
2662 static char *init_bLocalCG(const gmx_mtop_t *mtop)
2667 ncg = ncg_mtop(mtop);
2668 snew(bLocalCG, ncg);
2669 for (cg = 0; cg < ncg; cg++)
2671 bLocalCG[cg] = FALSE;
2677 void dd_init_bondeds(FILE *fplog,
2679 const gmx_mtop_t *mtop,
2680 const gmx_vsite_t *vsite,
2681 const t_inputrec *ir,
2682 gmx_bool bBCheck, cginfo_mb_t *cginfo_mb)
2684 gmx_domdec_comm_t *comm;
2686 dd_make_reverse_top(fplog, dd, mtop, vsite, ir, bBCheck);
2690 if (comm->systemInfo.filterBondedCommunication)
2692 /* Communicate atoms beyond the cut-off for bonded interactions */
2695 comm->cglink = make_charge_group_links(mtop, dd, cginfo_mb);
2697 comm->bLocalCG = init_bLocalCG(mtop);
2701 /* Only communicate atoms based on cut-off */
2702 comm->cglink = nullptr;
2703 comm->bLocalCG = nullptr;
2707 static void writeSettings(gmx::TextWriter *log,
2709 const gmx_mtop_t *mtop,
2710 const t_inputrec *ir,
2711 gmx_bool bDynLoadBal,
2713 const gmx_ddbox_t *ddbox)
2715 gmx_domdec_comm_t *comm;
2724 log->writeString("The maximum number of communication pulses is:");
2725 for (d = 0; d < dd->ndim; d++)
2727 log->writeStringFormatted(" %c %d", dim2char(dd->dim[d]), comm->cd[d].np_dlb);
2729 log->ensureLineBreak();
2730 log->writeLineFormatted("The minimum size for domain decomposition cells is %.3f nm", comm->cellsize_limit);
2731 log->writeLineFormatted("The requested allowed shrink of DD cells (option -dds) is: %.2f", dlb_scale);
2732 log->writeString("The allowed shrink of domain decomposition cells is:");
2733 for (d = 0; d < DIM; d++)
2737 if (d >= ddbox->npbcdim && dd->nc[d] == 2)
2744 comm->cellsize_min_dlb[d]/
2745 (ddbox->box_size[d]*ddbox->skew_fac[d]/dd->nc[d]);
2747 log->writeStringFormatted(" %c %.2f", dim2char(d), shrink);
2750 log->ensureLineBreak();
2754 set_dd_cell_sizes_slb(dd, ddbox, setcellsizeslbPULSE_ONLY, np);
2755 log->writeString("The initial number of communication pulses is:");
2756 for (d = 0; d < dd->ndim; d++)
2758 log->writeStringFormatted(" %c %d", dim2char(dd->dim[d]), np[dd->dim[d]]);
2760 log->ensureLineBreak();
2761 log->writeString("The initial domain decomposition cell size is:");
2762 for (d = 0; d < DIM; d++)
2766 log->writeStringFormatted(" %c %.2f nm",
2767 dim2char(d), dd->comm->cellsize_min[d]);
2770 log->ensureLineBreak();
2774 const bool haveInterDomainVsites =
2775 (countInterUpdategroupVsites(*mtop, comm->systemInfo.updateGroupingPerMoleculetype) != 0);
2777 if (comm->systemInfo.haveInterDomainBondeds ||
2778 haveInterDomainVsites ||
2779 comm->systemInfo.haveSplitConstraints ||
2780 comm->systemInfo.haveSplitSettles)
2782 std::string decompUnits;
2783 if (comm->systemInfo.useUpdateGroups)
2785 decompUnits = "atom groups";
2789 decompUnits = "atoms";
2792 log->writeLineFormatted("The maximum allowed distance for %s involved in interactions is:", decompUnits.c_str());
2793 log->writeLineFormatted("%40s %-7s %6.3f nm", "non-bonded interactions", "", comm->systemInfo.cutoff);
2797 limit = dd->comm->cellsize_limit;
2801 if (dd->unitCellInfo.ddBoxIsDynamic)
2803 log->writeLine("(the following are initial values, they could change due to box deformation)");
2805 limit = dd->comm->cellsize_min[XX];
2806 for (d = 1; d < DIM; d++)
2808 limit = std::min(limit, dd->comm->cellsize_min[d]);
2812 if (comm->systemInfo.haveInterDomainBondeds)
2814 log->writeLineFormatted("%40s %-7s %6.3f nm",
2815 "two-body bonded interactions", "(-rdd)",
2816 std::max(comm->systemInfo.cutoff, comm->cutoff_mbody));
2817 log->writeLineFormatted("%40s %-7s %6.3f nm",
2818 "multi-body bonded interactions", "(-rdd)",
2819 (comm->systemInfo.filterBondedCommunication || isDlbOn(dd->comm)) ? comm->cutoff_mbody : std::min(comm->systemInfo.cutoff, limit));
2821 if (haveInterDomainVsites)
2823 log->writeLineFormatted("%40s %-7s %6.3f nm",
2824 "virtual site constructions", "(-rcon)", limit);
2826 if (comm->systemInfo.haveSplitConstraints || comm->systemInfo.haveSplitSettles)
2828 std::string separation = gmx::formatString("atoms separated by up to %d constraints",
2830 log->writeLineFormatted("%40s %-7s %6.3f nm\n",
2831 separation.c_str(), "(-rcon)", limit);
2833 log->ensureLineBreak();
2837 static void logSettings(const gmx::MDLogger &mdlog,
2839 const gmx_mtop_t *mtop,
2840 const t_inputrec *ir,
2842 const gmx_ddbox_t *ddbox)
2844 gmx::StringOutputStream stream;
2845 gmx::TextWriter log(&stream);
2846 writeSettings(&log, dd, mtop, ir, isDlbOn(dd->comm), dlb_scale, ddbox);
2847 if (dd->comm->dlbState == DlbState::offCanTurnOn)
2850 log.ensureEmptyLine();
2851 log.writeLine("When dynamic load balancing gets turned on, these settings will change to:");
2853 writeSettings(&log, dd, mtop, ir, true, dlb_scale, ddbox);
2855 GMX_LOG(mdlog.info).asParagraph().appendText(stream.toString());
2858 static void set_cell_limits_dlb(const gmx::MDLogger &mdlog,
2861 const t_inputrec *ir,
2862 const gmx_ddbox_t *ddbox)
2864 gmx_domdec_comm_t *comm;
2865 int d, dim, npulse, npulse_d_max, npulse_d;
2870 bNoCutOff = (ir->rvdw == 0 || ir->rcoulomb == 0);
2872 /* Determine the maximum number of comm. pulses in one dimension */
2874 comm->cellsize_limit = std::max(comm->cellsize_limit, comm->cutoff_mbody);
2876 /* Determine the maximum required number of grid pulses */
2877 if (comm->cellsize_limit >= comm->systemInfo.cutoff)
2879 /* Only a single pulse is required */
2882 else if (!bNoCutOff && comm->cellsize_limit > 0)
2884 /* We round down slightly here to avoid overhead due to the latency
2885 * of extra communication calls when the cut-off
2886 * would be only slightly longer than the cell size.
2887 * Later cellsize_limit is redetermined,
2888 * so we can not miss interactions due to this rounding.
2890 npulse = static_cast<int>(0.96 + comm->systemInfo.cutoff/comm->cellsize_limit);
2894 /* There is no cell size limit */
2895 npulse = std::max(dd->nc[XX]-1, std::max(dd->nc[YY]-1, dd->nc[ZZ]-1));
2898 if (!bNoCutOff && npulse > 1)
2900 /* See if we can do with less pulses, based on dlb_scale */
2902 for (d = 0; d < dd->ndim; d++)
2905 npulse_d = static_cast<int>(1 + dd->nc[dim]*comm->systemInfo.cutoff
2906 /(ddbox->box_size[dim]*ddbox->skew_fac[dim]*dlb_scale));
2907 npulse_d_max = std::max(npulse_d_max, npulse_d);
2909 npulse = std::min(npulse, npulse_d_max);
2912 /* This env var can override npulse */
2913 d = dd_getenv(mdlog, "GMX_DD_NPULSE", 0);
2920 comm->bVacDLBNoLimit = (ir->ePBC == epbcNONE);
2921 for (d = 0; d < dd->ndim; d++)
2923 if (comm->ddSettings.request1DAnd1Pulse)
2925 comm->cd[d].np_dlb = 1;
2929 comm->cd[d].np_dlb = std::min(npulse, dd->nc[dd->dim[d]]-1);
2930 comm->maxpulse = std::max(comm->maxpulse, comm->cd[d].np_dlb);
2932 if (comm->cd[d].np_dlb < dd->nc[dd->dim[d]]-1)
2934 comm->bVacDLBNoLimit = FALSE;
2938 /* cellsize_limit is set for LINCS in init_domain_decomposition */
2939 if (!comm->bVacDLBNoLimit)
2941 comm->cellsize_limit = std::max(comm->cellsize_limit,
2942 comm->systemInfo.cutoff/comm->maxpulse);
2944 comm->cellsize_limit = std::max(comm->cellsize_limit, comm->cutoff_mbody);
2945 /* Set the minimum cell size for each DD dimension */
2946 for (d = 0; d < dd->ndim; d++)
2948 if (comm->bVacDLBNoLimit ||
2949 comm->cd[d].np_dlb*comm->cellsize_limit >= comm->systemInfo.cutoff)
2951 comm->cellsize_min_dlb[dd->dim[d]] = comm->cellsize_limit;
2955 comm->cellsize_min_dlb[dd->dim[d]] =
2956 comm->systemInfo.cutoff/comm->cd[d].np_dlb;
2959 if (comm->cutoff_mbody <= 0)
2961 comm->cutoff_mbody = std::min(comm->systemInfo.cutoff, comm->cellsize_limit);
2969 bool dd_moleculesAreAlwaysWhole(const gmx_domdec_t &dd)
2971 return dd.comm->systemInfo.moleculesAreAlwaysWhole;
2974 gmx_bool dd_bonded_molpbc(const gmx_domdec_t *dd, int ePBC)
2976 /* If each molecule is a single charge group
2977 * or we use domain decomposition for each periodic dimension,
2978 * we do not need to take pbc into account for the bonded interactions.
2980 return (ePBC != epbcNONE && dd->comm->systemInfo.haveInterDomainBondeds &&
2983 (dd->nc[ZZ] > 1 || ePBC == epbcXY)));
2986 /*! \brief Sets grid size limits and PP-PME setup, prints settings to log */
2987 static void set_ddgrid_parameters(const gmx::MDLogger &mdlog,
2988 gmx_domdec_t *dd, real dlb_scale,
2989 const gmx_mtop_t *mtop, const t_inputrec *ir,
2990 const gmx_ddbox_t *ddbox)
2992 gmx_domdec_comm_t *comm = dd->comm;
2993 DDRankSetup &ddRankSetup = comm->ddRankSetup;
2995 if (EEL_PME(ir->coulombtype) || EVDW_PME(ir->vdwtype))
2997 init_ddpme(dd, &ddRankSetup.ddpme[0], 0);
2998 if (ddRankSetup.npmedecompdim >= 2)
3000 init_ddpme(dd, &ddRankSetup.ddpme[1], 1);
3005 ddRankSetup.numRanksDoingPme = 0;
3006 if (dd->pme_nodeid >= 0)
3008 gmx_fatal_collective(FARGS, dd->mpi_comm_all, DDMASTER(dd),
3009 "Can not have separate PME ranks without PME electrostatics");
3015 fprintf(debug, "The DD cut-off is %f\n", comm->systemInfo.cutoff);
3017 if (!isDlbDisabled(comm))
3019 set_cell_limits_dlb(mdlog, dd, dlb_scale, ir, ddbox);
3022 logSettings(mdlog, dd, mtop, ir, dlb_scale, ddbox);
3025 if (ir->ePBC == epbcNONE)
3027 vol_frac = 1 - 1/static_cast<double>(dd->nnodes);
3032 (1 + comm_box_frac(dd->nc, comm->systemInfo.cutoff, ddbox))/static_cast<double>(dd->nnodes);
3036 fprintf(debug, "Volume fraction for all DD zones: %f\n", vol_frac);
3038 int natoms_tot = comm->cgs_gl.index[comm->cgs_gl.nr];
3040 dd->ga2la = new gmx_ga2la_t(natoms_tot,
3041 static_cast<int>(vol_frac*natoms_tot));
3044 /*! \brief Get some important DD parameters which can be modified by env.vars */
3046 getDDSettings(const gmx::MDLogger &mdlog,
3047 const DomdecOptions &options,
3048 const gmx::MdrunOptions &mdrunOptions,
3049 const t_inputrec &ir)
3051 DDSettings ddSettings;
3053 ddSettings.useSendRecv2 = (dd_getenv(mdlog, "GMX_DD_USE_SENDRECV2", 0) != 0);
3054 ddSettings.dlb_scale_lim = dd_getenv(mdlog, "GMX_DLB_MAX_BOX_SCALING", 10);
3055 // TODO GPU halo exchange requires a 1D single-pulse DD, and when
3056 // it is properly integrated the hack with GMX_GPU_DD_COMMS should
3058 ddSettings.request1DAnd1Pulse = (bool(dd_getenv(mdlog, "GMX_DD_1D_1PULSE", 0)) ||
3059 (bool(getenv("GMX_GPU_DD_COMMS") != nullptr &&
3061 (GMX_GPU == GMX_GPU_CUDA))));
3062 ddSettings.useDDOrderZYX = bool(dd_getenv(mdlog, "GMX_DD_ORDER_ZYX", 0));
3063 ddSettings.useCartesianReorder = bool(dd_getenv(mdlog, "GMX_NO_CART_REORDER", 1));
3064 ddSettings.eFlop = dd_getenv(mdlog, "GMX_DLB_BASED_ON_FLOPS", 0);
3065 const int recload = dd_getenv(mdlog, "GMX_DD_RECORD_LOAD", 1);
3066 ddSettings.nstDDDump = dd_getenv(mdlog, "GMX_DD_NST_DUMP", 0);
3067 ddSettings.nstDDDumpGrid = dd_getenv(mdlog, "GMX_DD_NST_DUMP_GRID", 0);
3068 ddSettings.DD_debug = dd_getenv(mdlog, "GMX_DD_DEBUG", 0);
3070 if (ddSettings.useSendRecv2)
3072 GMX_LOG(mdlog.info).appendText("Will use two sequential MPI_Sendrecv calls instead of two simultaneous non-blocking MPI_Irecv and MPI_Isend pairs for constraint and vsite communication");
3075 if (ddSettings.eFlop)
3077 GMX_LOG(mdlog.info).appendText("Will load balance based on FLOP count");
3078 ddSettings.recordLoad = true;
3082 ddSettings.recordLoad = (wallcycle_have_counter() && recload > 0);
3085 ddSettings.initialDlbState =
3086 determineInitialDlbState(mdlog, options.dlbOption, ddSettings.recordLoad, mdrunOptions, &ir);
3087 GMX_LOG(mdlog.info).appendTextFormatted("Dynamic load balancing: %s",
3088 edlbs_names[static_cast<int>(ddSettings.initialDlbState)]);
3093 gmx_domdec_t::gmx_domdec_t(const t_inputrec &ir) :
3098 gmx_domdec_t *init_domain_decomposition(const gmx::MDLogger &mdlog,
3100 const DomdecOptions &options,
3101 const gmx::MdrunOptions &mdrunOptions,
3102 const gmx_mtop_t *mtop,
3103 const t_inputrec *ir,
3105 gmx::ArrayRef<const gmx::RVec> xGlobal,
3106 gmx::LocalAtomSetManager *atomSets)
3108 GMX_LOG(mdlog.info).appendTextFormatted(
3109 "\nInitializing Domain Decomposition on %d ranks", cr->nnodes);
3111 DDSettings ddSettings = getDDSettings(mdlog, options, mdrunOptions, *ir);
3112 if (ddSettings.eFlop > 1)
3114 /* Ensure that we have different random flop counts on different ranks */
3115 srand(1 + cr->nodeid);
3118 DDSystemInfo systemInfo = getSystemInfo(mdlog, cr, options, mtop, ir, box, xGlobal);
3120 gmx_ddbox_t ddbox = {0};
3121 DDGridSetup ddGridSetup = getDDGridSetup(mdlog, cr, options, ddSettings, systemInfo,
3122 mtop, ir, box, xGlobal, &ddbox);
3124 cr->npmenodes = ddGridSetup.numPmeOnlyRanks;
3126 DDRankSetup ddRankSetup = getDDRankSetup(mdlog, cr, ddGridSetup, *ir);
3128 /* Generate the group communicator, also decides the duty of each rank */
3129 ivec ddCellIndex = { 0, 0, 0 };
3130 std::vector<int> pmeRanks;
3131 CartesianRankSetup cartSetup =
3132 makeGroupCommunicators(mdlog, ddSettings, options.rankOrder,
3134 ddCellIndex, &pmeRanks);
3136 gmx_domdec_t *dd = new gmx_domdec_t(*ir);
3138 copy_ivec(ddCellIndex, dd->ci);
3140 dd->comm = init_dd_comm();
3142 dd->comm->ddRankSetup = ddRankSetup;
3143 dd->comm->cartesianRankSetup = cartSetup;
3145 set_dd_limits(mdlog, cr, dd, options,
3146 ddSettings, systemInfo, ddGridSetup,
3150 setupGroupCommunication(mdlog, ddSettings, pmeRanks, cr, dd);
3152 if (thisRankHasDuty(cr, DUTY_PP))
3154 set_ddgrid_parameters(mdlog, dd, options.dlbScaling, mtop, ir, &ddbox);
3156 setup_neighbor_relations(dd);
3159 /* Set overallocation to avoid frequent reallocation of arrays */
3160 set_over_alloc_dd(TRUE);
3162 dd->atomSets = atomSets;
3167 static gmx_bool test_dd_cutoff(t_commrec *cr,
3169 gmx::ArrayRef<const gmx::RVec> x,
3170 real cutoffRequested)
3180 set_ddbox(*dd, false, box, true, x, &ddbox);
3184 for (d = 0; d < dd->ndim; d++)
3188 inv_cell_size = DD_CELL_MARGIN*dd->nc[dim]/ddbox.box_size[dim];
3189 if (dd->unitCellInfo.ddBoxIsDynamic)
3191 inv_cell_size *= DD_PRES_SCALE_MARGIN;
3194 np = 1 + static_cast<int>(cutoffRequested*inv_cell_size*ddbox.skew_fac[dim]);
3196 if (!isDlbDisabled(dd->comm) && (dim < ddbox.npbcdim) && (dd->comm->cd[d].np_dlb > 0))
3198 if (np > dd->comm->cd[d].np_dlb)
3203 /* If a current local cell size is smaller than the requested
3204 * cut-off, we could still fix it, but this gets very complicated.
3205 * Without fixing here, we might actually need more checks.
3207 real cellSizeAlongDim = (dd->comm->cell_x1[dim] - dd->comm->cell_x0[dim])*ddbox.skew_fac[dim];
3208 if (cellSizeAlongDim*dd->comm->cd[d].np_dlb < cutoffRequested)
3215 if (!isDlbDisabled(dd->comm))
3217 /* If DLB is not active yet, we don't need to check the grid jumps.
3218 * Actually we shouldn't, because then the grid jump data is not set.
3220 if (isDlbOn(dd->comm) &&
3221 check_grid_jump(0, dd, cutoffRequested, &ddbox, FALSE))
3226 gmx_sumi(1, &LocallyLimited, cr);
3228 if (LocallyLimited > 0)
3237 gmx_bool change_dd_cutoff(t_commrec *cr,
3239 gmx::ArrayRef<const gmx::RVec> x,
3240 real cutoffRequested)
3242 gmx_bool bCutoffAllowed;
3244 bCutoffAllowed = test_dd_cutoff(cr, box, x, cutoffRequested);
3248 cr->dd->comm->systemInfo.cutoff = cutoffRequested;
3251 return bCutoffAllowed;