Multiple neig lists working in pair_kim (cb077829) · Commits · 郑智淋 / lammps

src/KIM/pair_kim.cpp

+42 −15

Original line number	Diff line number	Diff line
		@@ -56,6 +56,7 @@ PairKIM::PairKIM(LAMMPS *lmp) :
		kim_global_influence_distance(0.0),
		kim_number_of_cutoffs(0),
		kim_cutoff_values(0),
		neighborLists(0),
		kim_particle_codes(0),
		lmps_maxalloc(0),
		kim_particleSpecies(0),
		@@ -102,6 +103,13 @@ PairKIM::~PairKIM()
		delete [] lmps_map_species_to_unique;
		}

		// clean up neighborlist pointers
		if (neighborLists)
		{
		delete [] neighborLists;
		neighborLists = 0;
		}

		// clean up KIM interface (if necessary)
		kim_free();

		@@ -378,14 +386,30 @@ void PairKIM::init_style()
		if (!lmps_using_newton) comm_reverse_off = 9;

		// request full neighbor list
		for (int i = 0; i < kim_number_of_cutoffs; ++i)
		{
		int irequest = neighbor->request(this,instance_me);
		neighbor->requests[irequest]->id = i;
		neighbor->requests[irequest]->half = 0;
		neighbor->requests[irequest]->full = 1;
		neighbor->requests[irequest]->ghost = 1;
		neighbor->requests[irequest]->cut = 1;
		neighbor->requests[irequest]->cutoff = kim_cutoff_values[i];
		}

		return;
		}

		/* ----------------------------------------------------------------------
		neighbor callback to inform pair style of neighbor list to use
		half or full
		------------------------------------------------------------------------- */

		void PairKIM::init_list(int id, NeighList *ptr)
		{
		neighborLists[id] = ptr;
		}

		/* ----------------------------------------------------------------------
		init for one type pair i,j and corresponding j,i
		------------------------------------------------------------------------- */
		@@ -525,7 +549,7 @@ void PairKIM::unpack_reverse_comm(int n, int list, double buf)

		double PairKIM::memory_usage()
		{
		double bytes = lmps_maxalloc * sizeof(int);
		double bytes = 2 * lmps_maxalloc * sizeof(int);
		return bytes;
		}

		@@ -542,21 +566,18 @@ int PairKIM::get_neigh(void const * const dataObject,
		PairKIM const * const Model
		= reinterpret_cast<PairKIM const * const>(dataObject);

		if ((numberOfCutoffs != 1) \|\| (cutoffs[0] > Model->kim_cutoff_values[0]))
		return true;
		if (numberOfCutoffs != Model->kim_number_of_cutoffs) return true;
		for (int i = 0; i < numberOfCutoffs; ++i)
		{
		if (Model->kim_cutoff_values[i] < cutoffs[i]) return true;
		}

		if (neighborListIndex != 0) return true;
		// neighborListIndex and particleNumber are validated by KIM API

		// initialize numNeigh
		*numberOfNeighbors = 0;

		if ((particleNumber >= Model->lmps_local_tot_num_atoms) \|\|
		(particleNumber < 0)) /* invalid id */
		{
		return true;
		}

		NeighList * neiobj = Model->list;
		NeighList * neiobj = Model->neighborLists[neighborListIndex];
		int nAtoms = Model->lmps_local_tot_num_atoms;

		int j, jj, inum, ilist, numneigh, **firstneigh;
		@@ -664,6 +685,12 @@ void PairKIM::kim_init()
		pkim->GetInfluenceDistance(&kim_global_influence_distance);
		pkim->GetNeighborListCutoffsPointer(&kim_number_of_cutoffs,
		&kim_cutoff_values);
		if (neighborLists)
		{
		delete [] neighborLists;
		neighborLists = 0;
		}
		neighborLists = new NeighList*[kim_number_of_cutoffs];

		kimerror = pargs->SetArgumentPointer(
		KIM::COMPUTE_ARGUMENT_NAME::numberOfParticles,

src/KIM/pair_kim.h

+2 −1

Original line number	Diff line number	Diff line
		@@ -48,7 +48,7 @@ namespace LAMMPS_NS {
		virtual void settings(int, char**);
		virtual void coeff(int, char**);
		virtual void init_style();
		//virtual void init_list(int id, NeighList *ptr);
		virtual void init_list(int id, NeighList *ptr);
		virtual double init_one(int, int);
		virtual int pack_reverse_comm(int, int, double*);
		virtual void unpack_reverse_comm(int, int, double);
		@@ -103,6 +103,7 @@ namespace LAMMPS_NS {
		double kim_global_influence_distance; // KIM Model cutoff value
		int kim_number_of_cutoffs;
		double const * kim_cutoff_values;
		class NeighList ** neighborLists;

		// values set in init_style()
		bool kim_model_init_ok;

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