124 lines
3.8 KiB
C++
124 lines
3.8 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "imbalance_neigh.h"
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#include "accelerator_kokkos.h"
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#include "atom.h"
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#include "comm.h"
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#include "error.h"
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#include "neigh_list.h"
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#include "neigh_request.h"
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#include "neighbor.h"
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using namespace LAMMPS_NS;
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#define BIG 1.0e20
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/* -------------------------------------------------------------------- */
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ImbalanceNeigh::ImbalanceNeigh(LAMMPS *lmp) : Imbalance(lmp)
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{
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did_warn = 0;
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}
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/* -------------------------------------------------------------------- */
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int ImbalanceNeigh::options(int narg, char **arg)
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{
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if (narg < 1) error->all(FLERR, "Illegal balance weight command");
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factor = utils::numeric(FLERR, arg[0], false, lmp);
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if (factor <= 0.0) error->all(FLERR, "Illegal balance weight command");
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return 1;
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}
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/* -------------------------------------------------------------------- */
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void ImbalanceNeigh::compute(double *weight)
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{
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int req;
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if (factor == 0.0) return;
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// cannot use neighbor list weight with KOKKOS using GPUs
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if (lmp->kokkos && lmp->kokkos->kokkos_exists) {
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if (lmp->kokkos->ngpus > 0) {
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if (comm->me == 0 && !did_warn)
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error->warning(FLERR, "Balance weight neigh skipped with KOKKOS using GPUs");
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did_warn = 1;
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return;
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}
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}
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// find suitable neighbor list
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// can only use certain conventional neighbor lists
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// NOTE: why not full list, if half does not exist?
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for (req = 0; req < neighbor->old_nrequest; ++req) {
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if (neighbor->old_requests[req]->half && neighbor->old_requests[req]->skip == 0 &&
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neighbor->lists[req] && neighbor->lists[req]->numneigh)
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break;
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}
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if (req >= neighbor->old_nrequest || neighbor->ago < 0) {
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if (comm->me == 0 && !did_warn)
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error->warning(FLERR, "Balance weight neigh skipped b/c no list found");
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did_warn = 1;
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return;
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}
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// neighsum = total neigh count for atoms on this proc
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// localwt = weight assigned to each owned atom
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NeighList *list = neighbor->lists[req];
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const int inum = list->inum;
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const int *const ilist = list->ilist;
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const int *const numneigh = list->numneigh;
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int nlocal = atom->nlocal;
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bigint neighsum = 0;
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for (int i = 0; i < inum; ++i) neighsum += numneigh[ilist[i]];
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double localwt = 0.0;
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if (nlocal) localwt = 1.0 * neighsum / nlocal;
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if (nlocal && localwt <= 0.0) error->one(FLERR, "Balance weight <= 0.0");
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// apply factor if specified != 1.0
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// wtlo,wthi = lo/hi values excluding 0.0 due to no atoms on this proc
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// lo value does not change
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// newhi = new hi value to give hi/lo ratio factor times larger/smaller
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// expand/contract all localwt values from lo->hi to lo->newhi
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if (factor != 1.0) {
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double wtlo, wthi;
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if (localwt == 0.0) localwt = BIG;
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MPI_Allreduce(&localwt, &wtlo, 1, MPI_DOUBLE, MPI_MIN, world);
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if (localwt == BIG) localwt = 0.0;
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MPI_Allreduce(&localwt, &wthi, 1, MPI_DOUBLE, MPI_MAX, world);
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if (wtlo == wthi) return;
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double newhi = wthi * factor;
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localwt = wtlo + ((localwt - wtlo) / (wthi - wtlo)) * (newhi - wtlo);
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}
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for (int i = 0; i < nlocal; i++) weight[i] *= localwt;
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}
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/* -------------------------------------------------------------------- */
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std::string ImbalanceNeigh::info()
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{
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return fmt::format(" neighbor weight factor: {}\n", factor);
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}
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