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Reverted the binsize function call from the GPU package in Atom, instead added atom_modify sort with a binsize to ensure matching virial values, enabled the udirect2b kernel, need more work to override dfield0c, and induce() to bypass reverse_comm() for field and fieldp (line amoeba_induce.cpp:111-112)

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Trung Nguyen
2021-09-03 13:43:22 -05:00
parent 745c7089f0
commit 7d69a870a4
7 changed files with 115 additions and 68 deletions
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20
lib/gpu/lal_amoeba.cpp
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@ -57,7 +57,8 @@ int AmoebaT::init(const int ntypes, const int max_amtype, const double *host_pda
const double polar_uscale) {
int success;
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,maxspecial15,
cell_size,gpu_split,_screen,amoeba,"k_amoeba_polar");
cell_size,gpu_split,_screen,amoeba,
"k_amoeba_polar", "k_amoeba_udirect2b");
if (success!=0)
return success;
@ -164,15 +165,14 @@ int AmoebaT::udirect2b(const int eflag, const int vflag) {
int ainum=this->ans->inum();
int nbor_pitch=this->nbor->nbor_pitch();
this->time_pair.start();
/*
this->k_polar.set_size(GX,BX);
this->k_polar.run(&this->atom->x, &this->atom->extra, &damping, &sp_polar,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &this->_tep,
&eflag, &vflag, &ainum, &_nall, &nbor_pitch,
&this->_threads_per_atom,
&_aewald, &_felec, &_off2, &_polar_dscale, &_polar_uscale);
*/
this->k_udirect2b.set_size(GX,BX);
this->k_udirect2b.run(&this->atom->x, &this->atom->extra, &damping, &sp_polar,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->_fieldp, &ainum, &_nall, &nbor_pitch,
&this->_threads_per_atom, &_aewald, &_off2,
&_polar_dscale, &_polar_uscale);
this->time_pair.stop();
return GX;
}