Merge pull request #1352 from mkanski/reax_var_atoms (4e2ebf7f) · Commits · 郑智淋 / lammps

src/USER-REAXC/fix_reaxc.cpp

+8 −5

Original line number	Diff line number	Diff line
		@@ -42,16 +42,14 @@ FixReaxC::FixReaxC(LAMMPS lmp,int narg, char *arg) :
		// perform initial allocation of atom-based arrays
		// register with atom class

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

		// initialize arrays to MIN so atom migration is OK the 1st time

		int nlocal = atom->nlocal;
		for (int i = 0; i < nlocal; i++)
		num_bonds[i] = num_hbonds[i] = MIN_REAX_BONDS;
		// it is done in grow_arrays() now

		// set comm sizes needed by this fix

		@@ -99,6 +97,11 @@ void FixReaxC::grow_arrays(int nmax)
		{
		memory->grow(num_bonds,nmax,"reaxc:num_bonds");
		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	Diff line number	Diff line
		@@ -56,6 +56,7 @@ class FixReaxC : public Fix {
		int maxhbonds; // max # of Hbonds for any atom
		int *num_bonds; // # of bonds for each atom
		int *num_hbonds; // # of Hbonds for each atom
		int oldnmax; // arrays' size before growing
		};

		}