diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp index 2b1816950c28c11c3b23c288aacb4fd33be5348f..eaefb0325db0ad40720492e601b7b9173eecc82f 100644 --- a/src/SNAP/pair_snap.cpp +++ b/src/SNAP/pair_snap.cpp @@ -1529,11 +1529,11 @@ void PairSNAP::coeff(int narg, char **arg) sna[tid]->grow_rij(nmax); } - if (comm->me == 0) - if (ncoeff != sna[0]->ncoeff) { + if (ncoeff != sna[0]->ncoeff) { + if (comm->me == 0) printf("ncoeff = %d snancoeff = %d \n",ncoeff,sna[0]->ncoeff); - error->all(FLERR,"Incorrect SNAP parameter file"); - } + error->all(FLERR,"Incorrect SNAP parameter file"); + } // Calculate maximum cutoff for all elements diff --git a/src/SNAP/pair_snap.h b/src/SNAP/pair_snap.h index b60ab3c3e42657fba6fff2f316aa6e93aa5056a5..d39cb0f8d44a73b37ff5c4688b4c3f690e52f232 100644 --- a/src/SNAP/pair_snap.h +++ b/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 };