Added initialization for grown arrays (bfa950a7) · Commits · 郑智淋 / lammps

src/USER-REAXC/fix_reaxc.cpp

+8 −4

Original line number	Original line	Diff line number	Diff line
	@@ -42,15 +42,14 @@ FixReaxC::FixReaxC(LAMMPS lmp,int narg, char *arg) :
	// perform initial allocation of atom-based arrays		// perform initial allocation of atom-based arrays
	// register with atom class		// register with atom class

			oldnmax = 0;
	num_bonds = NULL;		num_bonds = NULL;
	num_hbonds = NULL;		num_hbonds = NULL;
	grow_arrays(atom->nmax);		grow_arrays(atom->nmax);
	atom->add_callback(0);		atom->add_callback(0);

	// initialize arrays to MIN so atom migration is OK the 1st time		// initialize arrays to MIN so atom migration is OK the 1st time
			// it is done in grow_arrays() now
	for (int i = 0; i < atom->nmax; i++)
	num_bonds[i] = num_hbonds[i] = MIN_REAX_BONDS;

	// set comm sizes needed by this fix		// set comm sizes needed by this fix

	@@ -98,6 +97,11 @@ void FixReaxC::grow_arrays(int nmax)
	{		{
	memory->grow(num_bonds,nmax,"reaxc:num_bonds");		memory->grow(num_bonds,nmax,"reaxc:num_bonds");
	memory->grow(num_hbonds,nmax,"reaxc:num_hbonds");		memory->grow(num_hbonds,nmax,"reaxc:num_hbonds");
			for (int i = oldnmax; i < nmax; i++) {
			num_hbonds[i] = MIN_REAX_HBONDS;
			num_bonds[i] = MIN_REAX_BONDS;
			}
			oldnmax = nmax;
	}		}

	/* ----------------------------------------------------------------------		/* ----------------------------------------------------------------------

+1 −0

Original line number	Original line	Diff line number	Diff line
	@@ -56,6 +56,7 @@ class FixReaxC : public Fix {
	int maxhbonds; // max # of Hbonds for any atom		int maxhbonds; // max # of Hbonds for any atom
	int *num_bonds; // # of bonds for each atom		int *num_bonds; // # of bonds for each atom
	int *num_hbonds; // # of Hbonds for each atom		int *num_hbonds; // # of Hbonds for each atom
			int oldnmax; // arrays' size before growing
	};		};

	}		}