diff --git a/src/ML-SNAP/pair_sna_grid.cpp b/src/ML-SNAP/pair_sna_grid.cpp index 7e626edd1a..dc3de8e941 100644 --- a/src/ML-SNAP/pair_sna_grid.cpp +++ b/src/ML-SNAP/pair_sna_grid.cpp @@ -34,9 +34,10 @@ using namespace LAMMPS_NS; PairSNAGrid::PairSNAGrid(LAMMPS *lmp) : - PairGrid(lmp), cutsq(nullptr), + PairGrid(lmp), radelem(nullptr), wjelem(nullptr) { + snaptr = nullptr; } /* ---------------------------------------------------------------------- */ diff --git a/src/ML-SNAP/pair_sna_grid.h b/src/ML-SNAP/pair_sna_grid.h index 929d6db975..9ae0eece79 100644 --- a/src/ML-SNAP/pair_sna_grid.h +++ b/src/ML-SNAP/pair_sna_grid.h @@ -37,13 +37,10 @@ class PairSNAGrid : public PairGrid { private: int ncoeff; - double **cutsq; class NeighList *list; double rcutfac; double *radelem; double *wjelem; - int *map; // map types to [0,nelements) - int nelements; class SNA *snaptr; int quadraticflag; int twojmax, switchflag, bzeroflag, bnormflag; diff --git a/src/pair_grid.cpp b/src/pair_grid.cpp index b552b509e5..dd35f75f8c 100644 --- a/src/pair_grid.cpp +++ b/src/pair_grid.cpp @@ -36,7 +36,6 @@ PairGrid::PairGrid(LAMMPS *lmp) : manybody_flag = 1; centroidstressflag = CENTROID_NOTAVAIL; - ndesc = 0; ngridlocal = 0; @@ -62,7 +61,7 @@ PairGrid::~PairGrid() void PairGrid::setup() { printf("Hello, world! C\n"); - deallocate_grid(); + // deallocate_grid(); printf("Hello, world! D\n"); set_grid_global(); printf("Hello, world! E\n"); @@ -70,7 +69,7 @@ void PairGrid::setup() printf("Hello, world! F\n"); allocate_grid(); printf("Hello, world! G\n"); - assign_coords(); + // assign_coords(); printf("Hello, world! H\n"); } @@ -273,6 +272,7 @@ void PairGrid::allocate() memory->create(cutsq,n+1,n+1,"pair:cutsq"); map = new int[n+1]; + printf("Allocated!\n"); } /* ----------------------------------------------------------------------