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Some cleanup in pair_kim

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This commit is contained in:
Ryan S. Elliott
2018-06-28 09:32:28 -05:00
parent a7e3ccd8c4
commit 199a017148
2 changed files with 11 additions and 10 deletions
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20
src/KIM/pair_kim.cpp
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@ -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]));