enable more correct natoms computation when atoms are lost (d27215b7) · Commits · 郑智淋 / lammps

src/group.cpp

+12 −0

Original line number	Diff line number	Diff line
		@@ -754,6 +754,18 @@ void Group::read_restart(FILE *fp)
		// computations on a group of atoms
		// ----------------------------------------------------------------------

		/* ----------------------------------------------------------------------
		count atoms in group all
		------------------------------------------------------------------------- */

		bigint Group::count_all()
		{
		bigint nme = atom->nlocal;
		bigint nall;
		MPI_Allreduce(&nme,&nall,1,MPI_LMP_BIGINT,MPI_SUM,world);
		return nall;
		}

		/* ----------------------------------------------------------------------
		count atoms in group
		------------------------------------------------------------------------- */

+1 −0

Original line number	Diff line number	Diff line
		@@ -37,6 +37,7 @@ class Group : protected Pointers {
		void write_restart(FILE *);
		void read_restart(FILE *);

		bigint count_all(); // count atoms in group all
		bigint count(int); // count atoms in group
		bigint count(int,int); // count atoms in group & region
		double mass(int); // total mass of atoms in group

+1 −1

Original line number	Diff line number	Diff line
		@@ -1698,7 +1698,7 @@ void Thermo::compute_timeremain()

		void Thermo::compute_atoms()
		{
		bivalue = atom->natoms;
		bivalue = group->count_all();
		}

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

+1 −1

File changed.

Contains only whitespace changes.