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Merge pull request #3123 from stanmoore1/reax_error

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Remove incorrect error check in ReaxFF
This commit is contained in:
Axel Kohlmeyer
2022-02-11 19:34:53 -05:00
committed by GitHub
parent ce83ca1efd a8dbb3a172
commit 54f975ff52
3 changed files with 0 additions and 18 deletions
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8
src/OPENMP/pair_reaxff_omp.cpp
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@ -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<int> (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<int> (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<int> (atom->natoms); // all atoms in the system
const int nall = api->system->N;
#if defined(_OPENMP)

9
src/REAXFF/pair_reaxff.cpp
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@ -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<int> (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<int> (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<int> (atom->natoms); // all atoms in the system
if (api->system->acks2_flag) {
auto ifix = modify->get_fix_by_style("^acks2/reax").front();

1
src/REAXFF/reaxff_types.h
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@ -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;