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Fixed bugs in the multipole real-space part on the GPU; separately multipole real and polar real work correctly (along with udirect2b and umutual2b), but

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together they are conflicting due to the use of ans to copy forces back from device to host. The other 2 kernels (induce part) do not touch forces and energies.
This commit is contained in:
Trung Nguyen
2021-09-17 15:24:36 -05:00
parent d926705950
commit 2e6df83b9b
10 changed files with 123 additions and 104 deletions
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12
lib/gpu/lal_amoeba.cpp
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@ -53,8 +53,7 @@ int AmoebaT::init(const int ntypes, const int max_amtype, const double *host_pda
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,
const double aewald, const double polar_dscale,
const double polar_uscale) {
const double polar_dscale, const double polar_uscale) {
int success;
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,maxspecial15,
cell_size,gpu_split,_screen,amoeba,
@ -97,7 +96,6 @@ int AmoebaT::init(const int ntypes, const int max_amtype, const double *host_pda
}
ucl_copy(sp_polar,dview,5,false);
_aewald = aewald;
_polar_dscale = polar_dscale;
_polar_uscale = polar_uscale;
@ -158,7 +156,7 @@ int AmoebaT::multipole_real(const int eflag, const int vflag) {
&this->dev_short_nbor,
&this->ans->force, &this->ans->engv, &this->_tep,
&eflag, &vflag, &ainum, &_nall, &nbor_pitch,
&this->_threads_per_atom, &_aewald, &this->_felec,
&this->_threads_per_atom, &this->_aewald, &this->_felec,
&this->_off2_mpole, &_polar_dscale, &_polar_uscale);
this->time_pair.stop();
@ -198,7 +196,7 @@ int AmoebaT::udirect2b(const int eflag, const int vflag) {
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->dev_short_nbor,
&this->_fieldp, &ainum, &_nall, &nbor_pitch,
&this->_threads_per_atom, &_aewald, &this->_off2_polar,
&this->_threads_per_atom, &this->_aewald, &this->_off2_polar,
&_polar_dscale, &_polar_uscale);
this->time_pair.stop();
@ -237,7 +235,7 @@ int AmoebaT::umutual2b(const int eflag, const int vflag) {
this->k_umutual2b.run(&this->atom->x, &this->atom->extra, &damping, &sp_polar,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->dev_short_nbor, &this->_fieldp, &ainum, &_nall,
&nbor_pitch, &this->_threads_per_atom, &_aewald,
&nbor_pitch, &this->_threads_per_atom, &this->_aewald,
&this->_off2_polar, &_polar_dscale, &_polar_uscale);
this->time_pair.stop();
@ -278,7 +276,7 @@ int AmoebaT::polar_real(const int eflag, const int vflag) {
&this->dev_short_nbor,
&this->ans->force, &this->ans->engv, &this->_tep,
&eflag, &vflag, &ainum, &_nall, &nbor_pitch,
&this->_threads_per_atom, &_aewald, &this->_felec,
&this->_threads_per_atom, &this->_aewald, &this->_felec,
&this->_off2_polar, &_polar_dscale, &_polar_uscale);
this->time_pair.stop();