Some cleanup in pair_kim (199a0171) · Commits · 郑智淋 / lammps

src/KIM/pair_kim.cpp

+11 −9

Original line number	Diff line number	Diff line
		@@ -50,6 +50,11 @@ PairKIM::PairKIM(LAMMPS *lmp) :
		lmps_unique_elements(0),
		lmps_num_unique_elements(0),
		lmps_units(METAL),
		lengthUnit(KIM::LENGTH_UNIT::unused),
		energyUnit(KIM::ENERGY_UNIT::unused),
		chargeUnit(KIM::CHARGE_UNIT::unused),
		temperatureUnit(KIM::TEMPERATURE_UNIT::unused),
		timeUnit(KIM::TIME_UNIT::unused),
		pkim(0),
		pargs(0),
		lmps_local_tot_num_atoms(0),
		@@ -61,8 +66,8 @@ PairKIM::PairKIM(LAMMPS *lmp) :
		lmps_maxalloc(0),
		kim_particleSpecies(0),
		kim_particleContributing(0),
		lmps_stripped_neigh_ptr(0),
		lmps_stripped_neigh_list(0)
		lmps_stripped_neigh_list(0),
		lmps_stripped_neigh_ptr(0)
		{
		// Initialize Pair data members to appropriate values
		single_enable = 0; // We do not provide the Single() function
		@@ -134,8 +139,6 @@ 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) {
		@@ -160,7 +163,6 @@ void PairKIM::compute(int eflag , int vflag)
		}

		// kim_particleSpecies = KIM atom species for each LAMMPS atom
		// set ielement to valid 0 if lmps_map_species_to_unique[] stores an un-used -1

		int *species = atom->type;
		int nall = atom->nlocal + atom->nghost;
		@@ -168,7 +170,6 @@ void PairKIM::compute(int eflag , int vflag)

		for (int i = 0; i < nall; i++) {
		ielement = lmps_map_species_to_unique[species[i]];
		ielement = MAX(ielement,0);
		kim_particleSpecies[i] = kim_particle_codes[ielement];

		kim_particleContributing[i] = ( (i<atom->nlocal) ? 1 : 0 );
		@@ -177,6 +178,9 @@ void PairKIM::compute(int eflag , int vflag)
		// pass current atom pointers to KIM
		set_argument_pointers();

		// set number of particles
		lmps_local_tot_num_atoms = (int) (atom->nghost + atom->nlocal);

		// compute via KIM model
		kimerror = pkim->Compute(pargs);
		if (kimerror) error->all(FLERR,"KIM Compute returned error");
		@@ -409,7 +413,7 @@ void PairKIM::init_style()
		// make sure comm_reverse expects (at most) 9 values when newton is off
		if (!lmps_using_newton) comm_reverse_off = 9;

		// request full neighbor list
		// request full neighbor lists
		for (int i = 0; i < kim_number_of_cutoffs; ++i)
		{
		int irequest = neighbor->request(this,instance_me);
		@@ -739,8 +743,6 @@ void PairKIM::kim_init()
		void PairKIM::set_argument_pointers()
		{
		int kimerror;
		lmps_local_tot_num_atoms = (int) (atom->nghost + atom->nlocal);

		kimerror = pargs->SetArgumentPointer(
		KIM::COMPUTE_ARGUMENT_NAME::coordinates,
		&(atom->x[0][0]));

src/KIM/pair_kim.h

+0 −1

Original line number	Diff line number	Diff line
		@@ -86,7 +86,6 @@ namespace LAMMPS_NS {
		KIM::TemperatureUnit temperatureUnit;
		KIM::TimeUnit timeUnit;


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

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