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skip using neighbor list load balancing weight when using KOKKOS with GPU

This commit is contained in:
Axel Kohlmeyer 2021-07-28 21:30:06 -04:00
parent b8d3297659
commit bf6c982b49
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GPG Key ID: D9B44E93BF0C375A
1 changed files with 29 additions and 18 deletions
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47
src/imbalance_neigh.cpp
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@ -1,4 +1,3 @@
// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
@ -14,6 +13,7 @@
#include "imbalance_neigh.h"
#include "accelerator_kokkos.h"
#include "atom.h"
#include "comm.h"
#include "error.h"
@ -36,9 +36,9 @@ ImbalanceNeigh::ImbalanceNeigh(LAMMPS *lmp) : Imbalance(lmp)
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");
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;
}
@ -50,19 +50,30 @@ 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;
}
}
// 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 (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");
error->warning(FLERR, "Balance weight neigh skipped b/c no list found");
did_warn = 1;
return;
}
@ -72,16 +83,16 @@ void ImbalanceNeigh::compute(double *weight)
NeighList *list = neighbor->lists[req];
const int inum = list->inum;
const int * const ilist = list->ilist;
const int * const numneigh = list->numneigh;
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 = 1.0 * neighsum / nlocal;
if (nlocal && localwt <= 0.0) error->one(FLERR,"Balance weight <= 0.0");
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
@ -90,15 +101,15 @@ void ImbalanceNeigh::compute(double *weight)
// expand/contract all localwt values from lo->hi to lo->newhi
if (factor != 1.0) {
double wtlo,wthi;
double wtlo, wthi;
if (localwt == 0.0) localwt = BIG;
MPI_Allreduce(&localwt,&wtlo,1,MPI_DOUBLE,MPI_MIN,world);
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);
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);
double newhi = wthi * factor;
localwt = wtlo + ((localwt - wtlo) / (wthi - wtlo)) * (newhi - wtlo);
}
for (int i = 0; i < nlocal; i++) weight[i] *= localwt;
@ -108,5 +119,5 @@ void ImbalanceNeigh::compute(double *weight)
std::string ImbalanceNeigh::info()
{
return fmt::format(" neighbor weight factor: {}\n",factor);
return fmt::format(" neighbor weight factor: {}\n", factor);
}