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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5537 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-01-12 15:24:04 +00:00
parent 9cd3b0f28d
commit 8f2257ecbf
41 changed files with 351 additions and 244 deletions
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74
lib/gpu/pair_gpu_atom.cpp
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@ -30,7 +30,8 @@ __win_sort _win_sort;
template <class numtyp, class acctyp>
PairGPUAtomT::PairGPUAtom() : _compiled(false),_allocated(false),_eflag(false),
_vflag(false),_inum(0),_ilist(NULL) {
_vflag(false),_inum(0),_ilist(NULL),
_newton(false) {
#ifndef USE_OPENCL
sort_config.op = CUDPP_ADD;
sort_config.datatype = CUDPP_UINT;
@ -64,7 +65,13 @@ int PairGPUAtomT::bytes_per_atom() const {
}
template <class numtyp, class acctyp>
bool PairGPUAtomT::alloc(const int max_atoms) {
bool PairGPUAtomT::alloc(const int inum, const int nall) {
_max_atoms=static_cast<int>(static_cast<double>(nall)*1.10);
if (_newton)
_max_local=_max_atoms;
else
_max_local=static_cast<int>(static_cast<double>(inum)*1.10);
bool success=true;
int ans_elements=4;
@ -79,10 +86,10 @@ bool PairGPUAtomT::alloc(const int max_atoms) {
// Allocate storage for CUDPP sort
#ifndef USE_OPENCL
#ifdef WINDLL
_win_sort_alloc(max_atoms);
_win_sort_alloc(_max_atoms);
#else
if (_gpu_nbor) {
CUDPPResult result = cudppPlan(&sort_plan, sort_config, max_atoms, 1, 0);
CUDPPResult result = cudppPlan(&sort_plan, sort_config, _max_atoms, 1, 0);
if (CUDPP_SUCCESS != result)
return false;
}
@ -92,23 +99,23 @@ bool PairGPUAtomT::alloc(const int max_atoms) {
// -------------------------- Host allocations
// Get a host write only buffer
#ifdef GPU_CAST
success=success && (host_x_cast.alloc(max_atoms*3,*dev,
success=success && (host_x_cast.alloc(_max_atoms*3,*dev,
UCL_WRITE_OPTIMIZED)==UCL_SUCCESS);
success=success && (host_type_cast.alloc(max_atoms,*dev,
success=success && (host_type_cast.alloc(_max_atoms,*dev,
UCL_WRITE_OPTIMIZED)==UCL_SUCCESS);
#else
success=success && (host_x.alloc(max_atoms*4,*dev,
success=success && (host_x.alloc(_max_atoms*4,*dev,
UCL_WRITE_OPTIMIZED)==UCL_SUCCESS);
#endif
success=success && (host_ans.alloc(ans_elements*max_atoms,*dev)==UCL_SUCCESS);
success=success && (host_engv.alloc(_ev_fields*max_atoms,*dev)==UCL_SUCCESS);
success=success &&(host_ans.alloc(ans_elements*_max_local,*dev)==UCL_SUCCESS);
success=success &&(host_engv.alloc(_ev_fields*_max_local,*dev)==UCL_SUCCESS);
// Buffer for casting only if different precisions
if (_charge)
success=success && (host_q.alloc(max_atoms,*dev,
success=success && (host_q.alloc(_max_atoms,*dev,
UCL_WRITE_OPTIMIZED)==UCL_SUCCESS);
// Buffer for casting only if different precisions
if (_rot)
success=success && (host_quat.alloc(max_atoms*4,*dev,
success=success && (host_quat.alloc(_max_atoms*4,*dev,
UCL_WRITE_OPTIMIZED)==UCL_SUCCESS);
@ -128,43 +135,44 @@ bool PairGPUAtomT::alloc(const int max_atoms) {
dev_q.view(host_q);
} else {
#ifdef GPU_CAST
success=success && (UCL_SUCCESS==dev_x.alloc(max_atoms*4,*dev));
success=success && (UCL_SUCCESS==dev_x.alloc(_max_atoms*4,*dev));
success=success && (UCL_SUCCESS==
dev_x_cast.alloc(max_atoms*3,*dev,UCL_READ_ONLY));
dev_x_cast.alloc(_max_atoms*3,*dev,UCL_READ_ONLY));
success=success && (UCL_SUCCESS==
dev_type_cast.alloc(max_atoms,*dev,UCL_READ_ONLY));
dev_type_cast.alloc(_max_atoms,*dev,UCL_READ_ONLY));
_gpu_bytes+=dev_x_cast.row_bytes()+dev_type_cast.row_bytes();
#else
success=success && (UCL_SUCCESS==
dev_x.alloc(max_atoms*4,*dev,UCL_READ_ONLY));
dev_x.alloc(_max_atoms*4,*dev,UCL_READ_ONLY));
#endif
success=success && (dev_engv.alloc(_ev_fields*max_atoms,*dev,
success=success && (dev_engv.alloc(_ev_fields*_max_local,*dev,
UCL_WRITE_ONLY)==UCL_SUCCESS);
success=success && (dev_ans.alloc(ans_elements*max_atoms,
success=success && (dev_ans.alloc(ans_elements*_max_local,
*dev,UCL_WRITE_ONLY)==UCL_SUCCESS);
if (_charge) {
success=success && (dev_q.alloc(max_atoms,*dev,
success=success && (dev_q.alloc(_max_atoms,*dev,
UCL_READ_ONLY)==UCL_SUCCESS);
_gpu_bytes+=dev_q.row_bytes();
}
if (_rot) {
success=success && (dev_quat.alloc(max_atoms*4,*dev,
success=success && (dev_quat.alloc(_max_atoms*4,*dev,
UCL_READ_ONLY)==UCL_SUCCESS);
_gpu_bytes+=dev_quat.row_bytes();
}
}
if (_gpu_nbor) {
success=success && (dev_cell_id.alloc(max_atoms,*dev)==UCL_SUCCESS);
success=success && (dev_particle_id.alloc(max_atoms,*dev)==UCL_SUCCESS);
success=success && (dev_cell_id.alloc(_max_atoms,*dev)==UCL_SUCCESS);
success=success && (dev_particle_id.alloc(_max_atoms,*dev)==UCL_SUCCESS);
_gpu_bytes+=dev_cell_id.row_bytes()+dev_particle_id.row_bytes();
if (_bonds) {
success=success && (dev_tag.alloc(max_atoms,*dev)==UCL_SUCCESS);
success=success && (dev_tag.alloc(_max_atoms,*dev)==UCL_SUCCESS);
_gpu_bytes+=dev_tag.row_bytes();
}
}
_gpu_bytes+=dev_x.row_bytes()+dev_engv.row_bytes()+dev_ans.row_bytes();
_allocated=true;
return success;
}
@ -188,14 +196,13 @@ bool PairGPUAtomT::init(const int inum, const int nall, const bool charge,
_ev_fields=6+_e_fields;
// Initialize atom and nbor data
int max_local=static_cast<int>(static_cast<double>(inum)*1.10);
if (max_local==0)
max_local=1000;
if (nall<=inum)
_max_atoms=max_local*2;
else
_max_atoms=static_cast<int>(static_cast<double>(nall)*1.10);
int ef_inum=inum;
if (ef_inum==0)
ef_inum=1000;
int ef_nall=nall;
if (ef_nall<=ef_inum)
ef_nall=ef_inum*2;
// Initialize timers for the selected device
time_pos.init(*dev);
time_other.init(*dev);
@ -209,8 +216,7 @@ bool PairGPUAtomT::init(const int inum, const int nall, const bool charge,
compile_kernels(*dev);
#endif
_allocated=true;
return success && alloc(_max_atoms);
return success && alloc(ef_inum,ef_nall);
}
template <class numtyp, class acctyp>
@ -285,7 +291,7 @@ double PairGPUAtomT::host_memory_usage() const {
atom_bytes+=4;
int ans_bytes=atom_bytes+_ev_fields;
return _max_atoms*atom_bytes*sizeof(numtyp)+
ans_bytes*(_max_atoms)*sizeof(acctyp)+
ans_bytes*(_max_local)*sizeof(acctyp)+
sizeof(PairGPUAtom<numtyp,acctyp>);
}