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Added BaseSPH for sph pair styles, fixed bugs with per-type arrays

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This commit is contained in:
Trung Nguyen
2023-12-08 14:09:39 -06:00
parent 0f78afc66f
commit 46a670889d
12 changed files with 750 additions and 165 deletions
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25
lib/gpu/lal_sph_lj.cpp
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@ -29,7 +29,7 @@ namespace LAMMPS_AL {
extern Device<PRECISION,ACC_PRECISION> device;
template <class numtyp, class acctyp>
SPHLJT::SPHLJ() : BaseDPD<numtyp,acctyp>(), _allocated(false) {
SPHLJT::SPHLJ() : BaseSPH<numtyp,acctyp>(), _allocated(false) {
_max_drhoE_size = 0;
}
@ -46,8 +46,8 @@ int SPHLJT::bytes_per_atom(const int max_nbors) const {
template <class numtyp, class acctyp>
int SPHLJT::init(const int ntypes,
double **host_cutsq, double **host_cut,
double **host_viscosity, const int dimension,
double *host_special_lj,
double **host_viscosity, double* host_mass,
const int dimension, double *host_special_lj,
const int nlocal, const int nall,
const int max_nbors, const int maxspecial,
const double cell_size,
@ -70,7 +70,7 @@ int SPHLJT::init(const int ntypes,
int success;
int extra_fields = 4; // round up to accomodate quadruples of numtyp values
// rho, cv, mass
// rho, cv
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,
gpu_split,_screen,sph_lj,"k_sph_lj",onetype,extra_fields);
if (success!=0)
@ -96,6 +96,12 @@ int SPHLJT::init(const int ntypes,
this->atom->type_pack4(ntypes,lj_types,coeff,host_write,host_viscosity,
host_cut, host_cutsq);
UCL_H_Vec<numtyp> dview_mass(ntypes, *(this->ucl_device), UCL_WRITE_ONLY);
for (int i = 0; i < ntypes; i++)
dview_mass[i] = host_mass[i];
mass.alloc(ntypes,*(this->ucl_device), UCL_READ_ONLY);
ucl_copy(mass,dview_mass,false);
UCL_H_Vec<double> dview;
sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
dview.view(host_special_lj,4,*(this->ucl_device));
@ -124,6 +130,7 @@ void SPHLJT::clear() {
_allocated=false;
coeff.clear();
mass.clear();
drhoE.clear();
sp_lj.clear();
this->clear_atomic();
@ -168,7 +175,7 @@ int SPHLJT::loop(const int eflag, const int vflag) {
v.x = rho[i];
v.y = esph[i];
v.z = cv[i];
v.w = mass[i];
v.w = 0;
pextra[idx] = v;
}
this->atom->add_extra_data();
@ -184,13 +191,13 @@ int SPHLJT::loop(const int eflag, const int vflag) {
this->time_pair.start();
if (shared_types) {
this->k_pair_sel->set_size(GX,BX);
this->k_pair_sel->run(&this->atom->x, &this->atom->extra, &coeff, &sp_lj,
this->k_pair_sel->run(&this->atom->x, &this->atom->extra, &coeff, &mass, &sp_lj,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &drhoE, &eflag, &vflag,
&ainum, &nbor_pitch, &this->atom->v, &_dimension, &this->_threads_per_atom);
} else {
this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->x, &this->atom->extra, &coeff,
this->k_pair.run(&this->atom->x, &this->atom->extra, &coeff, &mass,
&_lj_types, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &drhoE, &eflag, &vflag,
&ainum, &nbor_pitch, &this->atom->v, &_dimension, &this->_threads_per_atom);
@ -205,12 +212,10 @@ int SPHLJT::loop(const int eflag, const int vflag) {
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void SPHLJT::get_extra_data(double *host_rho, double *host_esph,
double *host_cv, double* host_mass) {
void SPHLJT::get_extra_data(double *host_rho, double *host_esph, double *host_cv) {
rho = host_rho;
esph = host_esph;
cv = host_cv;
mass = host_mass;
}
template class SPHLJ<PRECISION,ACC_PRECISION>;