246 lines
8.9 KiB
C++
246 lines
8.9 KiB
C++
/***************************************************************************
|
|
amoeba.cpp
|
|
-------------------
|
|
Trung Dac Nguyen (Northwestern)
|
|
|
|
Class for acceleration of the amoeba pair style.
|
|
|
|
__________________________________________________________________________
|
|
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
|
__________________________________________________________________________
|
|
|
|
begin :
|
|
email : trung.nguyen@northwestern.edu
|
|
***************************************************************************/
|
|
|
|
#if defined(USE_OPENCL)
|
|
#include "amoeba_cl.h"
|
|
#elif defined(USE_CUDART)
|
|
const char *amoeba=0;
|
|
#else
|
|
#include "amoeba_cubin.h"
|
|
#endif
|
|
|
|
#include "lal_amoeba.h"
|
|
#include <cassert>
|
|
namespace LAMMPS_AL {
|
|
#define AmoebaT Amoeba<numtyp, acctyp>
|
|
|
|
extern Device<PRECISION,ACC_PRECISION> device;
|
|
|
|
template <class numtyp, class acctyp>
|
|
AmoebaT::Amoeba() : BaseAmoeba<numtyp,acctyp>(),
|
|
_allocated(false) {
|
|
}
|
|
|
|
template <class numtyp, class acctyp>
|
|
AmoebaT::~Amoeba() {
|
|
clear();
|
|
}
|
|
|
|
template <class numtyp, class acctyp>
|
|
int AmoebaT::bytes_per_atom(const int max_nbors) const {
|
|
return this->bytes_per_atom_atomic(max_nbors);
|
|
}
|
|
|
|
template <class numtyp, class acctyp>
|
|
int AmoebaT::init(const int ntypes, const int max_amtype, const double *host_pdamp,
|
|
const double *host_thole, const double *host_dirdamp,
|
|
const double *host_special_polar_wscale,
|
|
const double *host_special_polar_piscale,
|
|
const double *host_special_polar_pscale,
|
|
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 felec,
|
|
const double off2, 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,
|
|
"k_amoeba_polar", "k_amoeba_udirect2b",
|
|
"k_amoeba_umutual2b", "k_amoeba_short_nbor");
|
|
if (success!=0)
|
|
return success;
|
|
|
|
// If atom type constants fit in shared memory use fast kernel
|
|
int lj_types=ntypes;
|
|
shared_types=false;
|
|
int max_shared_types=this->device->max_shared_types();
|
|
if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
|
|
lj_types=max_shared_types;
|
|
shared_types=true;
|
|
}
|
|
_lj_types=lj_types;
|
|
|
|
// Allocate a host write buffer for data initialization
|
|
|
|
UCL_H_Vec<numtyp4> host_write(max_amtype, *(this->ucl_device), UCL_WRITE_ONLY);
|
|
for (int i = 0; i < max_amtype; i++) {
|
|
host_write[i].x = host_pdamp[i];
|
|
host_write[i].y = host_thole[i];
|
|
host_write[i].z = host_dirdamp[i];
|
|
host_write[i].w = (numtyp)0;
|
|
}
|
|
|
|
damping.alloc(max_amtype,*(this->ucl_device), UCL_READ_ONLY);
|
|
ucl_copy(damping,host_write,false);
|
|
|
|
UCL_H_Vec<numtyp4> dview(5, *(this->ucl_device), UCL_WRITE_ONLY);
|
|
sp_polar.alloc(5,*(this->ucl_device),UCL_READ_ONLY);
|
|
for (int i=0; i<5; i++) {
|
|
dview[i].x=host_special_polar_wscale[i];
|
|
dview[i].y=host_special_polar_piscale[i];
|
|
dview[i].z=host_special_polar_pscale[i];
|
|
dview[i].w=(numtyp)0;
|
|
}
|
|
ucl_copy(sp_polar,dview,5,false);
|
|
|
|
_aewald = aewald;
|
|
_felec = felec;
|
|
_off2 = off2;
|
|
_polar_dscale = polar_dscale;
|
|
_polar_uscale = polar_uscale;
|
|
|
|
_allocated=true;
|
|
this->_max_bytes=damping.row_bytes()
|
|
+ sp_polar.row_bytes()
|
|
+ this->_tep.row_bytes();
|
|
return 0;
|
|
}
|
|
|
|
template <class numtyp, class acctyp>
|
|
void AmoebaT::clear() {
|
|
if (!_allocated)
|
|
return;
|
|
_allocated=false;
|
|
|
|
damping.clear();
|
|
sp_polar.clear();
|
|
|
|
this->clear_atomic();
|
|
}
|
|
|
|
template <class numtyp, class acctyp>
|
|
double AmoebaT::host_memory_usage() const {
|
|
return this->host_memory_usage_atomic()+sizeof(Amoeba<numtyp,acctyp>);
|
|
}
|
|
|
|
// ---------------------------------------------------------------------------
|
|
// Calculate the real-space permanent field, returning field and fieldp
|
|
// ---------------------------------------------------------------------------
|
|
template <class numtyp, class acctyp>
|
|
int AmoebaT::udirect2b(const int eflag, const int vflag) {
|
|
int _nall=this->atom->nall();
|
|
int nbor_pitch=this->nbor->nbor_pitch();
|
|
int ainum=this->ans->inum();
|
|
|
|
// 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())/(BX/this->_threads_per_atom)));
|
|
|
|
// Build the short neighbor list if not done yet
|
|
if (!this->short_nbor_avail) {
|
|
this->k_short_nbor.set_size(GX,BX);
|
|
this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor,
|
|
&this->_nbor_data->begin(),
|
|
&this->dev_short_nbor, &_off2, &ainum,
|
|
&nbor_pitch, &this->_threads_per_atom);
|
|
this->short_nbor_avail = true;
|
|
}
|
|
|
|
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->dev_short_nbor,
|
|
&this->_fieldp, &ainum, &_nall, &nbor_pitch,
|
|
&this->_threads_per_atom, &_aewald, &_off2,
|
|
&_polar_dscale, &_polar_uscale);
|
|
|
|
this->time_pair.stop();
|
|
return GX;
|
|
}
|
|
|
|
// ---------------------------------------------------------------------------
|
|
// Calculate the real-space induced field, returning field and fieldp
|
|
// ---------------------------------------------------------------------------
|
|
template <class numtyp, class acctyp>
|
|
int AmoebaT::umutual2b(const int eflag, const int vflag) {
|
|
// 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())/
|
|
(BX/this->_threads_per_atom)));
|
|
|
|
int _nall=this->atom->nall();
|
|
int ainum=this->ans->inum();
|
|
int nbor_pitch=this->nbor->nbor_pitch();
|
|
this->time_pair.start();
|
|
|
|
// Build the short neighbor list if not done yet
|
|
if (!this->short_nbor_avail) {
|
|
this->k_short_nbor.set_size(GX,BX);
|
|
this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor,
|
|
&this->_nbor_data->begin(),
|
|
&this->dev_short_nbor, &_off2, &ainum,
|
|
&nbor_pitch, &this->_threads_per_atom);
|
|
this->short_nbor_avail = true;
|
|
}
|
|
|
|
this->k_umutual2b.set_size(GX,BX);
|
|
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, &_off2,
|
|
&_polar_dscale, &_polar_uscale);
|
|
|
|
this->time_pair.stop();
|
|
return GX;
|
|
}
|
|
|
|
// ---------------------------------------------------------------------------
|
|
// Calculate the polar real-space term, returning tep
|
|
// ---------------------------------------------------------------------------
|
|
template <class numtyp, class acctyp>
|
|
int AmoebaT::polar_real(const int eflag, const int vflag) {
|
|
// 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())/
|
|
(BX/this->_threads_per_atom)));
|
|
|
|
int _nall=this->atom->nall();
|
|
int ainum=this->ans->inum();
|
|
int nbor_pitch=this->nbor->nbor_pitch();
|
|
this->time_pair.start();
|
|
|
|
// Build the short neighbor list if not done yet
|
|
if (!this->short_nbor_avail) {
|
|
this->k_short_nbor.set_size(GX,BX);
|
|
this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor,
|
|
&this->_nbor_data->begin(),
|
|
&this->dev_short_nbor, &_off2, &ainum,
|
|
&nbor_pitch, &this->_threads_per_atom);
|
|
this->short_nbor_avail = true;
|
|
}
|
|
|
|
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->dev_short_nbor,
|
|
&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->time_pair.stop();
|
|
|
|
// Signal that short nbor list is not avail for the next time step
|
|
// do it here because polar_real() is the last kernel in a time step at this point
|
|
|
|
this->short_nbor_avail = false;
|
|
|
|
return GX;
|
|
}
|
|
|
|
template class Amoeba<PRECISION,ACC_PRECISION>;
|
|
}
|