stop with error or print a warning when the system or atom ids get to large for reax/c pair styles (42e8a761) · Commits · 郑智淋 / lammps

src/USER-OMP/pair_reaxc_omp.cpp

+9 −0

Original line number	Diff line number	Diff line
		@@ -343,6 +343,15 @@ void PairReaxCOMP::init_style( )
		if (force->newton_pair == 0)
		error->all(FLERR,"Pair style reax/c/omp requires newton pair on");

		if ((atom->map_max_tag > 99999999) && (comm->me == 0))
		error->warning(FLERR,"Some Atom-IDs are too large. Pair style reax/c/omp "
		"native output files may get misformatted or corrupted");

		// 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 reax/c/omp");

		// need a half neighbor list w/ Newton off and ghost neighbors
		// built whenever re-neighboring occurs

+9 −2

Original line number	Diff line number	Diff line
		@@ -90,8 +90,7 @@ PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp)
		mpi_data = (mpi_datatypes *)
		memory->smalloc(sizeof(mpi_datatypes),"reax:mpi");

		MPI_Comm_rank(world,&system->my_rank);
		control->me = system->my_rank;
		control->me = system->my_rank = comm->me;

		system->my_coords[0] = 0;
		system->my_coords[1] = 0;
		@@ -383,6 +382,14 @@ void PairReaxC::init_style( )
		error->all(FLERR,"Pair style reax/c requires atom IDs");
		if (force->newton_pair == 0)
		error->all(FLERR,"Pair style reax/c requires newton pair on");
		if ((atom->map_max_tag > 99999999) && (comm->me == 0))
		error->warning(FLERR,"Some Atom-IDs are too large. Pair style reax/c "
		"native output files may get misformatted or corrupted");

		// 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 reax/c");

		// need a half neighbor list w/ Newton off and ghost neighbors
		// built whenever re-neighboring occurs

+2 −4

Original line number	Diff line number	Diff line
		@@ -55,8 +55,7 @@ int Init_Output_Files( reax_system system, control_params control,
		sprintf( temp, "%s.pot", control->sim_name );
		if ((out_control->pot = fopen( temp, "w" )) != NULL) {
		fflush( out_control->pot );
		}
		else {
		} else {
		strcpy( msg, "init_out_controls: .pot file could not be opened\n" );
		return FAILURE;
		}
		@@ -74,8 +73,7 @@ int Init_Output_Files( reax_system system, control_params control,
		"step", "Pint/norm[x]", "Pint/norm[y]", "Pint/norm[z]",
		"Pext/Ptot[x]", "Pext/Ptot[y]", "Pext/Ptot[z]", "Pkin/V" );
		fflush( out_control->prs );
		}
		else {
		} else {
		strcpy(msg,"init_out_controls: .prs file couldn't be opened\n");
		return FAILURE;
		}