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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6053 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-05-02 15:02:52 +00:00
parent 2be078632d
commit 5f799182b3
70 changed files with 4489 additions and 2253 deletions
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42
lib/gpu/crml_gpu_memory.cpp
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@ -43,7 +43,7 @@ int CRML_GPU_MemoryT::bytes_per_atom(const int max_nbors) const {
}
template <class numtyp, class acctyp>
bool CRML_GPU_MemoryT::init(const int ntypes,
int CRML_GPU_MemoryT::init(const int ntypes,
double host_cut_bothsq, double **host_lj1,
double **host_lj2, double **host_lj3,
double **host_lj4, double **host_offset,
@ -56,20 +56,24 @@ bool CRML_GPU_MemoryT::init(const int ntypes,
const double g_ewald, const double cut_lj_innersq,
const double denom_lj, double **epsilon,
double **sigma, const bool mix_arithmetic) {
this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
_screen,crml_gpu_kernel);
int success;
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
_screen,crml_gpu_kernel);
if (success!=0)
return success;
// If atom type constants fit in shared memory use fast kernel
int lj_types=ntypes;
shared_types=false;
if (this->_block_size>=64 && mix_arithmetic)
if (this->_block_bio_size>=64 && mix_arithmetic)
shared_types=true;
_lj_types=lj_types;
// Allocate a host write buffer for data initialization
int h_size=lj_types*lj_types;
if (h_size<MAX_BIO_SHARED_TYPES)
h_size=MAX_BIO_SHARED_TYPES;
int max_bio_shared_types=this->device->max_bio_shared_types();
if (h_size<max_bio_shared_types)
h_size=max_bio_shared_types;
UCL_H_Vec<numtyp> host_write(h_size*32,*(this->ucl_device),
UCL_WRITE_OPTIMIZED);
for (int i=0; i<h_size*32; i++)
@ -79,7 +83,7 @@ bool CRML_GPU_MemoryT::init(const int ntypes,
this->atom->type_pack4(ntypes,lj_types,lj1,host_write,host_lj1,host_lj2,
host_lj3,host_lj4);
ljd.alloc(MAX_BIO_SHARED_TYPES,*(this->ucl_device),UCL_READ_ONLY);
ljd.alloc(max_bio_shared_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->self_pack2(ntypes,ljd,host_write,epsilon,sigma);
sp_lj.alloc(8,*(this->ucl_device),UCL_READ_ONLY);
@ -99,7 +103,7 @@ bool CRML_GPU_MemoryT::init(const int ntypes,
_allocated=true;
this->_max_bytes=lj1.row_bytes()+ljd.row_bytes()+sp_lj.row_bytes();
return true;
return 0;
}
template <class numtyp, class acctyp>
@ -125,7 +129,7 @@ double CRML_GPU_MemoryT::host_memory_usage() const {
template <class numtyp, class acctyp>
void CRML_GPU_MemoryT::loop(const bool _eflag, const bool _vflag) {
// Compute the block size and grid size to keep all cores busy
const int BX=this->block_size();
const int BX=this->_block_bio_size;
int eflag, vflag;
if (_eflag)
eflag=1;
@ -137,9 +141,10 @@ void CRML_GPU_MemoryT::loop(const bool _eflag, const bool _vflag) {
else
vflag=0;
int GX=static_cast<int>(ceil(static_cast<double>(this->atom->inum())/BX));
int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/this->_threads_per_atom)));
int ainum=this->atom->inum();
int ainum=this->ans->inum();
int anall=this->atom->nall();
int nbor_pitch=this->nbor->nbor_pitch();
this->time_pair.start();
@ -147,21 +152,24 @@ void CRML_GPU_MemoryT::loop(const bool _eflag, const bool _vflag) {
this->k_pair_fast.set_size(GX,BX);
this->k_pair_fast.run(&this->atom->dev_x.begin(), &ljd.begin(),
&sp_lj.begin(), &this->nbor->dev_nbor.begin(),
&this->atom->dev_ans.begin(),
&this->atom->dev_engv.begin(), &eflag, &vflag,
&this->_nbor_data->begin(),
&this->ans->dev_ans.begin(),
&this->ans->dev_engv.begin(), &eflag, &vflag,
&ainum, &anall, &nbor_pitch,
&this->atom->dev_q.begin(), &_cut_coulsq,
&_qqrd2e, &_g_ewald, &_denom_lj, &_cut_bothsq,
&_cut_ljsq, &_cut_lj_innersq);
&_cut_ljsq, &_cut_lj_innersq,
&this->_threads_per_atom);
} else {
this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->dev_x.begin(), &lj1.begin(),
&_lj_types, &sp_lj.begin(), &this->nbor->dev_nbor.begin(),
&this->atom->dev_ans.begin(),
&this->atom->dev_engv.begin(), &eflag, &vflag, &ainum,
&this->_nbor_data->begin(), &this->ans->dev_ans.begin(),
&this->ans->dev_engv.begin(), &eflag, &vflag, &ainum,
&anall, &nbor_pitch, &this->atom->dev_q.begin(),
&_cut_coulsq, &_qqrd2e, &_g_ewald, &_denom_lj,
&_cut_bothsq, &_cut_ljsq, &_cut_lj_innersq);
&_cut_bothsq, &_cut_ljsq, &_cut_lj_innersq,
&this->_threads_per_atom);
}
this->time_pair.stop();
}