Unverified Commit 39a09d3a authored by Steve Plimpton's avatar Steve Plimpton Committed by GitHub
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Merge pull request #814 from stanmoore1/kk_snap_workaround

Workaround issue in pair_snap_kokkos
parents 812a4545 4a875dc6
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+1 −1
Original line number Diff line number Diff line
@@ -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
+6 −3
Original line number Diff line number Diff line
@@ -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
};