avoid trying to free NULL pointers and reallocate storage for OpenMP, when not using OpenMP styles (111786e9) · Commits · 郑智淋 / lammps

src/USER-REAXC/reaxc_allocate.cpp

+7 −5

Original line number	Diff line number	Diff line
		@@ -367,6 +367,7 @@ static int Reallocate_Bonds_List( reax_system system, reax_list bonds,
		total_bonds = (int)(MAX( total_bonds * safezone, mincap*MIN_BONDS ));

		#ifdef LMP_USER_OMP
		if (system->omp_active)
		for (i = 0; i < bonds->num_intrs; ++i)
		sfree(bonds->select.bond_list[i].bo_data.CdboReduction, "CdboReduction");
		#endif
		@@ -384,6 +385,7 @@ static int Reallocate_Bonds_List( reax_system system, reax_list bonds,
		int nthreads = 1;
		#endif

		if (system->omp_active)
		for (i = 0; i < bonds->num_intrs; ++i)
		bonds->select.bond_list[i].bo_data.CdboReduction =
		(double) smalloc(sizeof(double)nthreads, "CdboReduction", comm);