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Updating CHARMM test kernel.

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This commit is contained in:
W. Michael Brown
2011-04-12 20:04:38 -04:00
parent 0efcb241bb
commit e7fc403e3c
6 changed files with 113 additions and 40 deletions
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8
lib/gpu/charge_gpu_memory2.cpp
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@ -25,7 +25,7 @@ ChargeGPUMemory2T::ChargeGPUMemory2() : _compiled(false), _max_bytes(0) {
device=&pair_gpu_device;
ans=new PairGPUAns<numtyp,acctyp>();
nbor=new PairGPUNbor();
nbor->packing(true);
_threads_per_atom=1;
}
template <class numtyp, class acctyp>
@ -58,6 +58,12 @@ int ChargeGPUMemory2T::init_atomic(const int nlocal, const int nall,
if (host_nlocal>0)
_gpu_host=1;
if (_threads_per_atom>1 && gpu_nbor==false) {
nbor->packing(true);
_nbor_data=&(nbor->dev_packed);
} else
_nbor_data=&(nbor->dev_nbor);
int success=device->init(*ans,true,false,nlocal,host_nlocal,nall,nbor,
maxspecial,_gpu_host,max_nbors,cell_size,false);
if (success!=0)