Adjust some internal pair_kim things (5958b24e) · Commits · 郑智淋 / lammps

src/KIM/pair_kim.cpp

+8 −16

Original line number	Diff line number	Diff line
		@@ -52,11 +52,11 @@ PairKIM::PairKIM(LAMMPS *lmp) :
		lmps_units(METAL),
		pkim(0),
		pargs(0),
		kim_particle_codes(0),
		lmps_local_tot_num_atoms(0),
		kim_global_influence_distance(0.0),
		kim_number_of_cutoffs(0),
		kim_cutoff_values(0),
		kim_particle_codes(0),
		lmps_maxalloc(0),
		kim_particleSpecies(0),
		kim_particleContributing(0),
		@@ -119,6 +119,8 @@ void PairKIM::compute(int eflag , int vflag)
		else
		ev_unset();

		// @@@@ can we strip the neighbor list here (like pair_meamc does)?

		// grow kim_particleSpecies and kim_particleContributing array if necessary
		// needs to be atom->nmax in length
		if (atom->nmax > lmps_maxalloc) {
		@@ -158,7 +160,7 @@ void PairKIM::compute(int eflag , int vflag)
		}

		// pass current atom pointers to KIM
		set_volatiles();
		set_argument_pointers();

		// compute via KIM model
		kimerror = pkim->Compute(pargs);
		@@ -656,16 +658,6 @@ void PairKIM::kim_init()
		error->all(FLERR,"create_kim_particle_codes: symbol not found ");
		}

		// set pointer values in KIM API object that will not change during run
		set_statics();

		return;
		}

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

		void PairKIM::set_statics()
		{
		// set total number of atoms
		lmps_local_tot_num_atoms = (int) (atom->nghost + atom->nlocal);

		@@ -673,7 +665,7 @@ void PairKIM::set_statics()
		pkim->GetNeighborListCutoffsPointer(&kim_number_of_cutoffs,
		&kim_cutoff_values);

		int kimerror = pargs->SetArgumentPointer(
		kimerror = pargs->SetArgumentPointer(
		KIM::COMPUTE_ARGUMENT_NAME::numberOfParticles,
		&lmps_local_tot_num_atoms);
		if (kim_model_has_energy)
		@@ -688,14 +680,14 @@ void PairKIM::set_statics()
		reinterpret_cast<void *>(this));

		if (kimerror)
		error->all(FLERR,"Unable to register KIM static pointers");
		error->all(FLERR,"Unable to register KIM pointers");

		return;
		}

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

		void PairKIM::set_volatiles()
		void PairKIM::set_argument_pointers()
		{
		int kimerror;
		lmps_local_tot_num_atoms = (int) (atom->nghost + atom->nlocal);
		@@ -752,7 +744,7 @@ void PairKIM::set_volatiles()

		if (kimerror)
		{
		error->all(FLERR,"Unable to set KIM volatile pointers");
		error->all(FLERR,"Unable to set KIM argument pointers");
		}

		return;

src/KIM/pair_kim.h

+11 −12

Original line number	Diff line number	Diff line
		@@ -48,6 +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 double init_one(int, int);
		virtual int pack_reverse_comm(int, int, double*);
		virtual void unpack_reverse_comm(int, int, double);
		@@ -85,30 +86,29 @@ namespace LAMMPS_NS {
		KIM::TemperatureUnit temperatureUnit;
		KIM::TimeUnit timeUnit;

		// values set in set_kim_model_has_flags(), called by kim_init()

		KIM::Model * pkim;
		KIM::ComputeArguments * pargs;

		// values set in set_kim_model_has_flags(), called by kim_init()
		bool kim_model_has_energy;
		bool kim_model_has_forces;
		bool kim_model_has_virial;
		bool kim_model_has_particleEnergy;
		bool kim_model_has_particleVirial;

		// values set in kim_init(), after call to string_init(_)
		// values set in kim_init()
		bool kim_init_ok;

		// values set in init_style(), after calling pkim->model_init()
		bool kim_model_init_ok;
		bool kim_particle_codes_ok;
		int *kim_particle_codes;

		// values set in set_statics(), called at end of kim_init(),
		// then again in set_volatiles(), called in compute()
		int lmps_local_tot_num_atoms;
		double kim_global_influence_distance; // KIM Model cutoff value
		int kim_number_of_cutoffs;
		double const * kim_cutoff_values;

		// values set in init_style()
		bool kim_model_init_ok;
		bool kim_particle_codes_ok;
		int *kim_particle_codes;

		// values set in compute()
		int lmps_maxalloc; // max allocated memory value
		int* kim_particleSpecies; // array of KIM particle species
		@@ -119,8 +119,7 @@ namespace LAMMPS_NS {
		// KIM specific helper functions
		void kim_init();
		void kim_free();
		void set_statics();
		void set_volatiles();
		void set_argument_pointers();
		void set_lmps_flags();
		void set_kim_model_has_flags();
		// static methods used as callbacks from KIM

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