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