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cuda forces + init var

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This commit is contained in:
Eddy Barraud
2024-06-05 17:49:27 +02:00
parent 9ea57acf54
commit eb7f947a0c
5 changed files with 251 additions and 130 deletions
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43
lib/gpu/lal_dpd_charged.cpp
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@ -46,14 +46,15 @@ template <class numtyp, class acctyp>
int DPDChargedT::init(const int ntypes,
double **host_cutsq, double **host_a0,
double **host_gamma, double **host_sigma,
double **host_cut,
double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq,
double **host_cut_dpd, double **host_cut_dpdsq,
double **host_cut_slatersq, **host_scale,
double *host_special_lj,
const bool tstat_only,
const int nlocal, const int nall,
const int max_nbors, const int maxspecial,
const double cell_size,
const double gpu_split, FILE *_screen) {
const double gpu_split, FILE *_screen, double *host_special_coul,
const double qqrd2e, const double g_ewald, double lamda) {
const int max_shared_types=this->device->max_shared_types();
int onetype=0;
@ -83,7 +84,28 @@ int DPDChargedT::init(const int ntypes,
lj_types=max_shared_types;
shared_types=true;
}
// Allocate a host write buffer for data initialization
UCL_H_Vec<numtyp> host_write_coul(lj_types*lj_types*32,*(this->ucl_device),
UCL_WRITE_ONLY);
for (int i=0; i<lj_types*lj_types; i++)
host_write_coul[i]=0.0;
scale.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack1(ntypes,lj_types,scale,host_write_coul,host_scale);
sp_cl.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
for (int i=0; i<4; i++) {
host_write_coul[i]=host_special_coul[i];
}
ucl_copy(sp_cl,host_write_coul,4,false);
_lj_types=lj_types;
_cut_coulsq=host_cut_coulsq;
_qqrd2e=qqrd2e;
_g_ewald=g_ewald;
_lamda=lamda;
// Allocate a host write buffer for data initialization
UCL_H_Vec<numtyp> host_write(lj_types*lj_types*32,*(this->ucl_device),
@ -103,7 +125,7 @@ int DPDChargedT::init(const int ntypes,
host_rsq[i]=0.0;
cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack4(ntypes,lj_types,cutsq,host_rsq,host_cutsq,
host_cut_dpdsq, host_cut_dpd, host_cut_slatersq);
host_cut_dpdsq, host_scale, host_cut_slatersq);
double special_sqrt[4];
special_sqrt[0] = sqrt(host_special_lj[0]);
@ -181,20 +203,23 @@ int DPDChargedT::loop(const int eflag, const int vflag) {
this->time_pair.start();
if (shared_types) {
this->k_pair_sel->set_size(GX,BX);
this->k_pair_sel->run(&this->atom->x, &this->atom->extra, &coeff, &sp_lj, &sp_sqrt,
this->k_pair_sel->run(&this->atom->x, &this->atom->extra, &coeff, &sp_lj, &sp_cl, &sp_sqrt,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &eflag,
&vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq,
&this->_dtinvsqrt, &this->_seed, &this->_timestep,
&this->_tstat_only, &this->_threads_per_atom);
&_qqrd2e, &_g_ewald, &_lamda,
&this->_tstat_only, &this->_threads_per_atom,);
} else {
this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->x, &this->atom->extra, &coeff, &_lj_types, &sp_lj, &sp_sqrt,
this->k_pair.run(&this->atom->x, &this->atom->extra, &coeff, &_lj_types, &sp_lj, &sp_cl, &sp_sqrt,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &eflag, &vflag,
&ainum, &nbor_pitch, &this->atom->v, &cutsq, &this->_dtinvsqrt,
&this->_seed, &this->_timestep, &this->_tstat_only,
&this->_threads_per_atom);
&_qqrd2e, &_g_ewald, &_lamda,
&this->_seed, &this->_timestep,
&_qqrd2e, &_g_ewald, &_lamda,
&this->_tstat_only, &this->_threads_per_atom,);
}
this->time_pair.stop();
return GX;