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Merge pull request #814 from stanmoore1/kk_snap_workaround

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Workaround issue in pair_snap_kokkos
This commit is contained in:
Steve Plimpton
2018-03-02 14:40:20 -07:00
committed by GitHub
parent 812a45451a 4a875dc67d
commit 39a09d3a54
2 changed files with 7 additions and 4 deletions
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2
src/KOKKOS/pair_snap_kokkos_impl.h
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@ -188,7 +188,7 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
int team_size_max = Kokkos::TeamPolicy<DeviceType>::team_size_max(*this);
int vector_length = 8;
#ifdef KOKKOS_ENABLE_CUDA
int team_size = 20;//max_neighs;
int team_size = 32;//max_neighs;
if (team_size*vector_length > team_size_max)
team_size = team_size_max/vector_length;
#else

9
src/SNAP/pair_snap.h
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@ -37,8 +37,11 @@ public:
virtual double init_one(int, int);
virtual double memory_usage();
double rcutfac, quadraticflag; // declared public to workaround gcc 4.9
int ncoeff; // compiler bug, manifest in KOKKOS package
protected:
int ncoeff, ncoeffq, ncoeffall;
int ncoeffq, ncoeffall;
double **bvec, ***dbvec;
class SNA** sna;
int nmax;
@ -97,8 +100,8 @@ protected:
double *wjelem; // elements weights
double **coeffelem; // element bispectrum coefficients
int *map; // mapping from atom types to elements
int twojmax, diagonalstyle, switchflag, bzeroflag, quadraticflag;
double rcutfac, rfac0, rmin0, wj1, wj2;
int twojmax, diagonalstyle, switchflag, bzeroflag;
double rfac0, rmin0, wj1, wj2;
int rcutfacflag, twojmaxflag; // flags for required parameters
};