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Added the dispersion real space term, which is for HIPPO.

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Trung Nguyen
2021-09-21 10:55:38 -05:00
parent 42034bd1c9
commit a2fd784034
9 changed files with 234 additions and 28 deletions
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49
lib/gpu/lal_amoeba.cpp
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@ -62,9 +62,9 @@ int AmoebaT::init(const int ntypes, const int max_amtype, const int max_amclass,
int success;
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,maxspecial15,
cell_size,gpu_split,_screen,amoeba,
"k_amoeba_multipole", "k_amoeba_udirect2b",
"k_amoeba_umutual2b", "k_amoeba_polar",
"k_amoeba_short_nbor");
"k_amoeba_dispersion", "k_amoeba_multipole",
"k_amoeba_udirect2b", "k_amoeba_umutual2b",
"k_amoeba_polar", "k_amoeba_short_nbor");
if (success!=0)
return success;
@ -150,7 +150,48 @@ double AmoebaT::host_memory_usage() const {
}
// ---------------------------------------------------------------------------
// Calculate the polar real-space term, returning tep
// Calculate the dispersion real-space term, returning tep
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int AmoebaT::dispersion_real(const int eflag, const int vflag) {
int ainum=this->ans->inum();
if (ainum == 0)
return 0;
int _nall=this->atom->nall();
int nbor_pitch=this->nbor->nbor_pitch();
// Compute the block size and grid size to keep all cores busy
const int BX=this->block_size();
int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/this->_threads_per_atom)));
this->time_pair.start();
// Build the short neighbor list for the cutoff off2_mpole,
// at this point mpole is the first kernel in a time step
this->k_short_nbor.set_size(GX,BX);
this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor,
&this->_nbor_data->begin(),
&this->dev_short_nbor, &this->_off2_disp, &ainum,
&nbor_pitch, &this->_threads_per_atom);
printf("launching dispersion\n");
this->k_dispersion.set_size(GX,BX);
this->k_dispersion.run(&this->atom->x, &this->atom->extra,
&coeff_amtype, &coeff_amclass, &sp_nonpolar,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->dev_short_nbor,
&this->ans->force, &this->ans->engv,
&eflag, &vflag, &ainum, &_nall, &nbor_pitch,
&this->_threads_per_atom, &this->_aewald,
&this->_off2_disp);
this->time_pair.stop();
return GX;
}
// ---------------------------------------------------------------------------
// Calculate the multipole real-space term, returning tep
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int AmoebaT::multipole_real(const int eflag, const int vflag) {