Merge pull request #814 from stanmoore1/kk_snap_workaround

Workaround issue in pair_snap_kokkos

src/KOKKOS/pair_snap_kokkos_impl.h

@@ -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

src/SNAP/pair_snap.h

@@ -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
 };