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charge pointer and corrections

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This commit is contained in:
Eddy Barraud
2024-05-31 17:07:22 +02:00
parent fcdcf65995
commit 9b14a880dc
5 changed files with 90 additions and 28 deletions
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62
lib/gpu/lal_dpd_charged.cpp
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@ -14,36 +14,36 @@
***************************************************************************/
#if defined(USE_OPENCL)
#include "dpd_cl.h"
#include "dpd_charged_cl.h"
#elif defined(USE_CUDART)
const char *dpd=0;
#else
#include "dpd_cubin.h"
#include "dpd_charged_cubin.h"
#endif
#include "lal_dpd.h"
#include "lal_dpd_charged.h"
#include <cassert>
namespace LAMMPS_AL {
#define DPDT DPD<numtyp, acctyp>
#define DPDChargedT DPDCharged<numtyp, acctyp>
extern Device<PRECISION,ACC_PRECISION> device;
template <class numtyp, class acctyp>
DPDT::DPD() : BaseDPD<numtyp,acctyp>(), _allocated(false) {
DPDChargedT::DPDCharged() : BaseDPD<numtyp,acctyp>(), _allocated(false) {
}
template <class numtyp, class acctyp>
DPDT::~DPD() {
DPDChargedT::~DPDCharged() {
clear();
}
template <class numtyp, class acctyp>
int DPDT::bytes_per_atom(const int max_nbors) const {
int DPDChargedT::bytes_per_atom(const int max_nbors) const {
return this->bytes_per_atom_atomic(max_nbors);
}
template <class numtyp, class acctyp>
int DPDT::init(const int ntypes,
int DPDChargedT::init(const int ntypes,
double **host_cutsq, double **host_a0,
double **host_gamma, double **host_sigma,
double **host_cut, double *host_special_lj,
@ -122,7 +122,7 @@ int DPDT::init(const int ntypes,
}
template <class numtyp, class acctyp>
void DPDT::clear() {
void DPDChargedT::clear() {
if (!_allocated)
return;
_allocated=false;
@ -135,7 +135,7 @@ void DPDT::clear() {
}
template <class numtyp, class acctyp>
double DPDT::host_memory_usage() const {
double DPDChargedT::host_memory_usage() const {
return this->host_memory_usage_atomic()+sizeof(DPD<numtyp,acctyp>);
}
@ -143,7 +143,28 @@ double DPDT::host_memory_usage() const {
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int DPDT::loop(const int eflag, const int vflag) {
int DPDChargedT::loop(const int eflag, const int vflag) {
int nall = this->atom->nall();
// signal that we need to transfer extra data from the host
this->atom->extra_data_unavail();
numtyp4 *pextra=reinterpret_cast<numtyp4*>(&(this->atom->extra[0]));
int n = 0;
int nstride = 1;
for (int i = 0; i < nall; i++) {
int idx = n+i*nstride;
numtyp4 v;
v.x = q[i];
v.y = 0;
v.z = 0;
v.w = 0;
pextra[idx] = v;
}
this->atom->add_extra_data();
// 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())/
@ -154,7 +175,7 @@ int DPDT::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, &coeff, &sp_lj, &sp_sqrt,
this->k_pair_sel->run(&this->atom->x, &this->atom->extra, &coeff, &sp_lj, &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,
@ -162,7 +183,7 @@ int DPDT::loop(const int eflag, const int vflag) {
&this->_tstat_only, &this->_threads_per_atom);
} else {
this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->x, &coeff, &_lj_types, &sp_lj, &sp_sqrt,
this->k_pair.run(&this->atom->x, &this->atom->extra, &coeff, &_lj_types, &sp_lj, &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,
@ -174,7 +195,7 @@ int DPDT::loop(const int eflag, const int vflag) {
}
template <class numtyp, class acctyp>
void DPDT::update_coeff(int ntypes, double **host_a0, double **host_gamma,
void DPDChargedT::update_coeff(int ntypes, double **host_a0, double **host_gamma,
double **host_sigma, double **host_cut)
{
UCL_H_Vec<numtyp> host_write(_lj_types*_lj_types*32,*(this->ucl_device),
@ -183,5 +204,16 @@ void DPDT::update_coeff(int ntypes, double **host_a0, double **host_gamma,
host_sigma,host_cut);
}
template class DPD<PRECISION,ACC_PRECISION>;
// ---------------------------------------------------------------------------
// Get the extra data pointers from host
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void DPDChargedT::get_extra_data(double *host_q) {
q = host_q;
}
template class DPDCharged<PRECISION,ACC_PRECISION>;
}