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Prepared data structure for the dispersion real-space term

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This commit is contained in:
Trung Nguyen
2021-09-18 10:22:22 -05:00
parent 5d801e985f
commit 1166845fcf
5 changed files with 197 additions and 57 deletions
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38
lib/gpu/lal_amoeba.cpp
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@ -44,12 +44,14 @@ int AmoebaT::bytes_per_atom(const int max_nbors) const {
}
template <class numtyp, class acctyp>
int AmoebaT::init(const int ntypes, const int max_amtype, const double *host_pdamp,
const double *host_thole, const double *host_dirdamp,
int AmoebaT::init(const int ntypes, const int max_amtype, const int max_amclass,
const double *host_pdamp, const double *host_thole,
const double *host_dirdamp, const int *host_amtype2class,
const double *host_special_mpole,
const double *host_special_polar_wscale,
const double *host_special_polar_piscale,
const double *host_special_polar_pscale,
const double *host_csix, const double *host_adisp,
const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const int maxspecial15,
const double cell_size, const double gpu_split, FILE *_screen,
@ -80,11 +82,22 @@ int AmoebaT::init(const int ntypes, const int max_amtype, const double *host_pda
host_write[i].x = host_pdamp[i];
host_write[i].y = host_thole[i];
host_write[i].z = host_dirdamp[i];
host_write[i].w = (numtyp)0;
host_write[i].w = host_amtype2class[i];
}
damping.alloc(max_amtype,*(this->ucl_device), UCL_READ_ONLY);
ucl_copy(damping,host_write,false);
coeff_amtype.alloc(max_amtype,*(this->ucl_device), UCL_READ_ONLY);
ucl_copy(coeff_amtype,host_write,false);
UCL_H_Vec<numtyp4> host_write2(max_amclass, *(this->ucl_device), UCL_WRITE_ONLY);
for (int i = 0; i < max_amclass; i++) {
host_write2[i].x = host_csix[i];
host_write2[i].y = host_adisp[i];
host_write2[i].z = (numtyp)0;
host_write2[i].w = (numtyp)0;
}
coeff_amclass.alloc(max_amclass,*(this->ucl_device), UCL_READ_ONLY);
ucl_copy(coeff_amclass,host_write2,false);
UCL_H_Vec<numtyp4> dview(5, *(this->ucl_device), UCL_WRITE_ONLY);
sp_polar.alloc(5,*(this->ucl_device),UCL_READ_ONLY);
@ -100,9 +113,8 @@ int AmoebaT::init(const int ntypes, const int max_amtype, const double *host_pda
_polar_uscale = polar_uscale;
_allocated=true;
this->_max_bytes=damping.row_bytes()
+ sp_polar.row_bytes()
+ this->_tep.row_bytes();
this->_max_bytes=coeff_amtype.row_bytes() + coeff_amclass.row_bytes()
+ sp_polar.row_bytes() + this->_tep.row_bytes();
return 0;
}
@ -112,7 +124,7 @@ void AmoebaT::clear() {
return;
_allocated=false;
damping.clear();
coeff_amtype.clear();
sp_polar.clear();
this->clear_atomic();
@ -151,7 +163,7 @@ int AmoebaT::multipole_real(const int eflag, const int vflag) {
&nbor_pitch, &this->_threads_per_atom);
this->k_multipole.set_size(GX,BX);
this->k_multipole.run(&this->atom->x, &this->atom->extra, &damping, &sp_polar,
this->k_multipole.run(&this->atom->x, &this->atom->extra, &coeff_amtype, &sp_polar,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->dev_short_nbor,
&this->ans->force, &this->ans->engv, &this->_tep,
@ -192,7 +204,7 @@ int AmoebaT::udirect2b(const int eflag, const int vflag) {
}
this->k_udirect2b.set_size(GX,BX);
this->k_udirect2b.run(&this->atom->x, &this->atom->extra, &damping, &sp_polar,
this->k_udirect2b.run(&this->atom->x, &this->atom->extra, &coeff_amtype, &sp_polar,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->dev_short_nbor,
&this->_fieldp, &ainum, &_nall, &nbor_pitch,
@ -232,7 +244,7 @@ int AmoebaT::umutual2b(const int eflag, const int vflag) {
}
this->k_umutual2b.set_size(GX,BX);
this->k_umutual2b.run(&this->atom->x, &this->atom->extra, &damping, &sp_polar,
this->k_umutual2b.run(&this->atom->x, &this->atom->extra, &coeff_amtype, &sp_polar,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->dev_short_nbor, &this->_fieldp, &ainum, &_nall,
&nbor_pitch, &this->_threads_per_atom, &this->_aewald,
@ -271,7 +283,7 @@ int AmoebaT::polar_real(const int eflag, const int vflag) {
}
this->k_polar.set_size(GX,BX);
this->k_polar.run(&this->atom->x, &this->atom->extra, &damping, &sp_polar,
this->k_polar.run(&this->atom->x, &this->atom->extra, &coeff_amtype, &sp_polar,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->dev_short_nbor,
&this->ans->force, &this->ans->engv, &this->_tep,