properly handle the case of neighbor lists never been computed before (b954283e) · Commits · 郑智淋 / lammps

src/imbalance_neigh.cpp

+10 −5

Original line number	Diff line number	Diff line
		@@ -55,9 +55,11 @@ void ImbalanceNeigh::compute(double *weight)
		neighbor->lists[req] && neighbor->lists[req]->numneigh) break;
		}

		if (req >= neighbor->old_nrequest) {
		if (_lmp->comm->me == 0)
		error->warning(FLERR,"No suitable neighbor list for balancing found");
		if (req >= neighbor->old_nrequest \|\| neighbor->ago < 0) {
		if (_lmp->comm->me == 0 && !did_warn)
		error->warning(FLERR,"No suitable neighbor list found. "
		"Neighbor weighted balancing skipped");
		did_warn = 1;
		return;
		}

		@@ -74,11 +76,14 @@ void ImbalanceNeigh::compute(double *weight)
		// first pass: get local number of neighbors.
		for (int i = 0; i < inum; ++i) neighsum += numneigh[ilist[i]];

		double allavg, myavg = ((double) neighsum)/((double) _lmp->atom->natoms);
		double allatoms = static_cast <double>(_lmp->atom->natoms);
		if (allatoms == 0.0) allatoms = 1.0;
		double allavg;
		double myavg = static_cast<double>(neighsum)/allatoms;
		MPI_Allreduce(&myavg,&allavg,1,MPI_DOUBLE,MPI_SUM,world);
		double scale = 1.0/allavg;

		// second pass: compute and apply weights
		double scale = 1.0/allavg;
		for (int ii = 0; ii < inum; ++ii) {
		const int i = ilist[ii];
		weight[i] = (1.0-_factor) + _factorscale*numneigh[i];

+2 −1

Original line number	Diff line number	Diff line
		@@ -20,12 +20,13 @@ namespace LAMMPS_NS {

		class ImbalanceNeigh : public Imbalance {
		public:
		ImbalanceNeigh(LAMMPS *lmp) : Imbalance(lmp), _factor(0.0) {};
		ImbalanceNeigh(LAMMPS *lmp) : Imbalance(lmp), _factor(0.0), did_warn(0) {};
		virtual ~ImbalanceNeigh() {};

		// internal data members
		private:
		double _factor; // weight factor for neighbor imbalance
		int did_warn; // 1 if warned about no suitable neighbor list

		public:
		// parse options. return number of arguments consumed

+2 −0

Original line number	Diff line number	Diff line
		@@ -85,6 +85,8 @@ Neighbor::Neighbor(LAMMPS *lmp) : Pointers(lmp)
		binatomflag = 1;
		ago = -1;

		ago = -1;

		cutneighmax = 0.0;
		cutneighsq = NULL;
		cutneighghostsq = NULL;