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Fixing bugs on eam*/gpu for pair hybrid with neigh yes, where the gpu pair style eam is used for only a subset of the pair types. eam being the first substyle works correctly, but otherwise will give incorrect forces

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This commit is contained in:
Trung Nguyen
2021-03-02 12:57:32 -06:00
parent 0f63f07ce5
commit d5c3e1786a
9 changed files with 43 additions and 26 deletions
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20
lib/gpu/lal_eam.cpp
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@ -46,7 +46,7 @@ template <class numtyp, class acctyp>
int EAMT::init(const int ntypes, double host_cutforcesq, int **host_type2rhor,
int **host_type2z2r, int *host_type2frho,
double ***host_rhor_spline, double ***host_z2r_spline,
double ***host_frho_spline, double rdr, double rdrho,
double ***host_frho_spline, double** host_cutsq, double rdr, double rdrho,
double rhomax, int nrhor, int nrho, int nz2r, int nfrho, int nr,
const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size,
@ -243,6 +243,12 @@ int EAMT::init(const int ntypes, double host_cutforcesq, int **host_type2rhor,
z2r_spline2_tex.get_texture(*(this->pair_program),"z2r_sp2_tex");
z2r_spline2_tex.bind_float(z2r_spline2,4);
UCL_H_Vec<numtyp> host_write(lj_types*lj_types,*(this->ucl_device),
UCL_WRITE_ONLY);
host_write.zero();
cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack1(ntypes,lj_types,cutsq,host_write,host_cutsq);
_allocated=true;
this->_max_bytes=type2rhor_z2r.row_bytes()
+ type2frho.row_bytes()
@ -252,6 +258,7 @@ int EAMT::init(const int ntypes, double host_cutforcesq, int **host_type2rhor,
+ frho_spline2.row_bytes()
+ z2r_spline1.row_bytes()
+ z2r_spline2.row_bytes()
+ cutsq.row_bytes()
+ _fp.device.row_bytes();
return 0;
}
@ -270,6 +277,7 @@ void EAMT::clear() {
frho_spline2.clear();
z2r_spline1.clear();
z2r_spline2.clear();
cutsq.clear();
_fp.clear();
@ -477,7 +485,7 @@ void EAMT::compute2(int *ilist, const bool eflag, const bool vflag,
}
// ---------------------------------------------------------------------------
// Calculate per-atom energies and forces
// Calculate per-atom fp
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int EAMT::loop(const int eflag, const int vflag) {
@ -498,7 +506,7 @@ int EAMT::loop(const int eflag, const int vflag) {
k_energy_sel->set_size(GX,BX);
k_energy_sel->run(&this->atom->x, &type2rhor_z2r, &type2frho,
&rhor_spline2, &frho_spline1,&frho_spline2,
&rhor_spline2, &frho_spline1, &frho_spline2, &cutsq,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&_fp, &this->ans->engv, &eflag, &ainum,
&nbor_pitch, &_ntypes, &_cutforcesq, &_rdr, &_rdrho,
@ -506,7 +514,7 @@ int EAMT::loop(const int eflag, const int vflag) {
} else {
this->k_energy.set_size(GX,BX);
this->k_energy.run(&this->atom->x, &type2rhor_z2r, &type2frho,
&rhor_spline2, &frho_spline1, &frho_spline2,
&rhor_spline2, &frho_spline1, &frho_spline2, &cutsq,
&this->nbor->dev_nbor, &this->_nbor_data->begin(), &_fp,
&this->ans->engv,&eflag, &ainum, &nbor_pitch,
&_ntypes, &_cutforcesq, &_rdr, &_rdrho, &_rhomax, &_nrho,
@ -545,7 +553,7 @@ void EAMT::loop2(const bool _eflag, const bool _vflag) {
if (shared_types) {
this->k_pair_sel->set_size(GX,BX);
this->k_pair_sel->run(&this->atom->x, &_fp, &type2rhor_z2r,
&rhor_spline1, &z2r_spline1, &z2r_spline2,
&rhor_spline1, &z2r_spline1, &z2r_spline2, &cutsq,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &eflag,
&vflag, &ainum, &nbor_pitch, &_cutforcesq, &_rdr,
@ -553,7 +561,7 @@ void EAMT::loop2(const bool _eflag, const bool _vflag) {
} else {
this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->x, &_fp, &type2rhor_z2r, &rhor_spline1,
&z2r_spline1, &z2r_spline2, &this->nbor->dev_nbor,
&z2r_spline1, &z2r_spline2, &cutsq, &this->nbor->dev_nbor,
&this->_nbor_data->begin(), &this->ans->force,
&this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch,
&_ntypes, &_cutforcesq, &_rdr, &_nr,