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Fix Kokkos teamsize too large issue

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This commit is contained in:
Stan Moore
2024-03-15 12:10:12 -06:00
committed by Stan Gerald Moore
parent 207a14f351
commit 1211af65a1
1 changed files with 7 additions and 6 deletions
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5
src/KOKKOS/pair_kokkos.h
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@ -950,6 +950,8 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, std::enable_if_t<(NEIGHFLAG&P
static int vectorsize = 0; static int vectorsize = 0;
static int atoms_per_team = 0; static int atoms_per_team = 0;
static int teamsize_max_for = 0;
static int teamsize_max_reduce = 0;
#if defined(LMP_KOKKOS_GPU) #if defined(LMP_KOKKOS_GPU)
static int lastcall = -1; static int lastcall = -1;
@ -966,7 +968,6 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, std::enable_if_t<(NEIGHFLAG&P
vectorsize = MIN(vectorsize,max_vectorsize); vectorsize = MIN(vectorsize,max_vectorsize);
int teamsize_max_for,teamsize_max_reduce;
if (fpair->atom->ntypes > MAX_TYPES_STACKPARAMS) { if (fpair->atom->ntypes > MAX_TYPES_STACKPARAMS) {
PairComputeFunctor<PairStyle,NEIGHFLAG,false,ZEROFLAG,Specialisation > ff(fpair,list); PairComputeFunctor<PairStyle,NEIGHFLAG,false,ZEROFLAG,Specialisation > ff(fpair,list);
GetMaxTeamSize<typename PairStyle::device_type>(ff, inum, teamsize_max_for, teamsize_max_reduce); GetMaxTeamSize<typename PairStyle::device_type>(ff, inum, teamsize_max_for, teamsize_max_reduce);
@ -974,12 +975,12 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, std::enable_if_t<(NEIGHFLAG&P
PairComputeFunctor<PairStyle,NEIGHFLAG,true,ZEROFLAG,Specialisation > ff(fpair,list); PairComputeFunctor<PairStyle,NEIGHFLAG,true,ZEROFLAG,Specialisation > ff(fpair,list);
GetMaxTeamSize<typename PairStyle::device_type>(ff, inum, teamsize_max_for, teamsize_max_reduce); GetMaxTeamSize<typename PairStyle::device_type>(ff, inum, teamsize_max_for, teamsize_max_reduce);
} }
}
int teamsize_max = teamsize_max_for; int teamsize_max = teamsize_max_for;
if (fpair->eflag || fpair->vflag) if (fpair->eflag || fpair->vflag)
teamsize_max = teamsize_max_reduce; teamsize_max = teamsize_max_reduce;
atoms_per_team = teamsize_max/vectorsize; atoms_per_team = teamsize_max/vectorsize;
}
#else #else
vectorsize = 1; vectorsize = 1;
atoms_per_team = 1; atoms_per_team = 1;