diff --git a/src/OPENMP/pair_reaxff_omp.cpp b/src/OPENMP/pair_reaxff_omp.cpp index 454f56c55f..1d4c2502d6 100644 --- a/src/OPENMP/pair_reaxff_omp.cpp +++ b/src/OPENMP/pair_reaxff_omp.cpp @@ -117,7 +117,6 @@ void PairReaxFFOMP::init_style() api->system->n = atom->nlocal; // my atoms api->system->N = atom->nlocal + atom->nghost; // mine + ghosts - api->system->bigN = static_cast (atom->natoms); // all atoms in the system api->system->wsize = comm->nprocs; if (atom->tag_enable == 0) @@ -125,11 +124,6 @@ void PairReaxFFOMP::init_style() if (force->newton_pair == 0) error->all(FLERR,"Pair style reaxff/omp requires newton pair on"); - // because system->bigN is an int, we cannot have more atoms than MAXSMALLINT - - if (atom->natoms > MAXSMALLINT) - error->all(FLERR,"Too many atoms for pair style reaxff/omp"); - // need a half neighbor list w/ Newton off and ghost neighbors // built whenever re-neighboring occurs @@ -159,7 +153,6 @@ void PairReaxFFOMP::setup() api->system->n = atom->nlocal; // my atoms api->system->N = atom->nlocal + atom->nghost; // mine + ghosts oldN = api->system->N; - api->system->bigN = static_cast (atom->natoms); // all atoms in the system if (api->system->N > nmax) { memory->destroy(num_nbrs_offset); @@ -240,7 +233,6 @@ void PairReaxFFOMP::compute(int eflag, int vflag) api->system->n = atom->nlocal; // my atoms api->system->N = atom->nlocal + atom->nghost; // mine + ghosts - api->system->bigN = static_cast (atom->natoms); // all atoms in the system const int nall = api->system->N; #if defined(_OPENMP) diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp index 9a3bdf2f79..f7e89169e4 100644 --- a/src/REAXFF/pair_reaxff.cpp +++ b/src/REAXFF/pair_reaxff.cpp @@ -90,7 +90,6 @@ PairReaxFF::PairReaxFF(LAMMPS *lmp) : Pair(lmp) api->system->num_nbrs = 0; api->system->n = 0; // my atoms api->system->N = 0; // mine + ghosts - api->system->bigN = 0; // all atoms in the system api->system->local_cap = 0; api->system->total_cap = 0; api->system->my_atoms = nullptr; @@ -348,7 +347,6 @@ void PairReaxFF::init_style() api->system->n = atom->nlocal; // my atoms api->system->N = atom->nlocal + atom->nghost; // mine + ghosts - api->system->bigN = static_cast (atom->natoms); // all atoms in the system api->system->wsize = comm->nprocs; if (atom->tag_enable == 0) @@ -356,11 +354,6 @@ void PairReaxFF::init_style() if (force->newton_pair == 0) error->all(FLERR,"Pair style reaxff requires newton pair on"); - // because system->bigN is an int, we cannot have more atoms than MAXSMALLINT - - if (atom->natoms > MAXSMALLINT) - error->all(FLERR,"Too many atoms for pair style reaxff"); - // need a half neighbor list w/ Newton off and ghost neighbors // built whenever re-neighboring occurs @@ -388,7 +381,6 @@ void PairReaxFF::setup() api->system->n = atom->nlocal; // my atoms api->system->N = atom->nlocal + atom->nghost; // mine + ghosts oldN = api->system->N; - api->system->bigN = static_cast (atom->natoms); // all atoms in the system if (setup_flag == 0) { @@ -469,7 +461,6 @@ void PairReaxFF::compute(int eflag, int vflag) api->system->n = atom->nlocal; // my atoms api->system->N = atom->nlocal + atom->nghost; // mine + ghosts - api->system->bigN = static_cast (atom->natoms); // all atoms in the system if (api->system->acks2_flag) { auto ifix = modify->get_fix_by_style("^acks2/reax").front(); diff --git a/src/REAXFF/reaxff_types.h b/src/REAXFF/reaxff_types.h index 1eac663e52..94818f6ebf 100644 --- a/src/REAXFF/reaxff_types.h +++ b/src/REAXFF/reaxff_types.h @@ -196,7 +196,6 @@ struct LR_lookup_table; // forward declaration struct reax_system { reax_interaction reax_param; - rc_bigint bigN; int n, N, numH; int local_cap, total_cap, Hcap; int wsize, my_rank, num_nbrs;