mirror of https://github.com/lammps/lammps.git
108 lines
3.3 KiB
C++
108 lines
3.3 KiB
C++
/* ----------------------------------------------------------------------
|
|
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 "accelerator_kokkos.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)
|
|
{
|
|
if (factor == 0.0) return;
|
|
|
|
// cannot use neighbor list weight with KOKKOS using GPUs
|
|
|
|
if (lmp->kokkos && lmp->kokkos->kokkos_exists) {
|
|
if (lmp->kokkos->ngpus > 0) {
|
|
if (comm->me == 0 && !did_warn)
|
|
error->warning(FLERR, "Balance weight neigh skipped with KOKKOS using GPUs");
|
|
did_warn = 1;
|
|
return;
|
|
}
|
|
}
|
|
|
|
bigint neighsum = neighbor->get_nneigh_half();
|
|
if (neighsum < 0) neighsum = neighbor->get_nneigh_full();
|
|
|
|
if ((neighsum < 0) || (neighbor->ago < 0)) {
|
|
if (comm->me == 0 && !did_warn)
|
|
error->warning(FLERR, "Balance weight neigh skipped b/c no suitable list found");
|
|
did_warn = 1;
|
|
return;
|
|
}
|
|
|
|
// neighsum = total neigh count for atoms on this proc
|
|
// localwt = weight assigned to each owned atom
|
|
|
|
double localwt = 0.0;
|
|
const int nlocal = atom->nlocal;
|
|
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);
|
|
}
|