when recomputing special bonds, make certain we do not shrink atom->maxspecial... (ce62c412) · Commits · 郑智淋 / lammps

src/special.cpp

+11 −2

Original line number	Diff line number	Diff line
		@@ -561,7 +561,13 @@ void Special::combine()
		for (j = 0; j < nspecial[i][2]; j++) atom->map_one(onefour[i][j],-1);
		}

		// compute global maxspecial, must be at least 1
		// if atom->maxspecial has been updated before, make certain
		// we do not reset it to a smaller value. Since atom->maxspecial
		// is initialized to 1, this ensures that it is larger than zero.

		maxspecial = MAX(atom->maxspecial,maxspecial);

		// compute global maxspecial
		// add in extra factor from special_bonds command
		// allocate correct special array with same nmax, new maxspecial
		// previously allocated one must be destroyed
		@@ -569,7 +575,10 @@ void Special::combine()

		MPI_Allreduce(&maxspecial,&atom->maxspecial,1,MPI_INT,MPI_MAX,world);
		atom->maxspecial += force->special_extra;
		atom->maxspecial = MAX(atom->maxspecial,1);

		// add force->special_extra only once

		force->special_extra = 0;

		if (me == 0) {
		if (screen)