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Adjust some internal pair_kim things

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This commit is contained in:
Ryan S. Elliott
2018-06-27 11:06:18 -05:00
parent 8a8b968d55
commit 5958b24edc
2 changed files with 19 additions and 28 deletions
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24
src/KIM/pair_kim.cpp
View File

@ -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;

23
src/KIM/pair_kim.h
View File

@ -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