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Adding changes from Mike Brown.

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3883 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
pscrozi
2010-03-04 22:35:29 +00:00
parent 780ba6e377
commit c0e0b65619
20 changed files with 578 additions and 611 deletions
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28
lib/gpu/lj_gpu_memory.cu
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@ -25,15 +25,6 @@ int LJ_GPU_MemoryT::bytes_per_atom(const int max_nbors) const {
return atom.bytes_per_atom()+nbor.bytes_per_atom(max_nbors);
}
template <class numtyp, class acctyp>
int LJ_GPU_MemoryT::get_max_atoms(const size_t gpu_bytes, const int max_nbors) {
int matoms=static_cast<int>(PERCENT_GPU_MEMORY*gpu_bytes/
bytes_per_atom(max_nbors));
if (matoms>MAX_ATOMS)
matoms=MAX_ATOMS;
return matoms;
}
template <class numtyp, class acctyp>
bool LJ_GPU_MemoryT::init(const int ij_size, const int ntypes,
double **host_cutsq, double **host_sigma,
@ -41,7 +32,7 @@ bool LJ_GPU_MemoryT::init(const int ij_size, const int ntypes,
double **host_lj2, double **host_lj3,
double **host_lj4, double **host_offset,
double *host_special_lj, const int max_nbors,
const int me) {
const int me, const int nlocal, const int nall) {
if (allocated)
clear();
@ -55,9 +46,18 @@ bool LJ_GPU_MemoryT::init(const int ij_size, const int ntypes,
time_pair.init();
// Initialize atom and nbor data
max_atoms=get_max_atoms(gpu.bytes(),max_nbors);
atom.init(max_atoms);
nbor.init(ij_size,max_atoms,max_nbors);
max_local=static_cast<int>(static_cast<double>(nlocal)*1.10);
if (max_local==0)
max_local=1000;
if (nall<=nlocal)
max_atoms=max_local*2;
else
max_atoms=static_cast<int>(static_cast<double>(nall)*1.10);
if (!atom.init(max_atoms))
return false;
if (!nbor.init(ij_size,max_local,max_nbors))
return false;
// Get a stream for computing pair potentials
CUDA_SAFE_CALL(cudaStreamCreate(&pair_stream));
@ -112,7 +112,7 @@ bool LJ_GPU_MemoryT::init(const int ij_size, const int ntypes,
allocated=true;
return true;
}
template <class numtyp, class acctyp>
void LJ_GPU_MemoryT::clear() {
if (!allocated)