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Viewing changes to lib/gpu/lal_charmm_long.cpp

  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2015-04-29 23:44:49 UTC
  • mfrom: (5.1.3 experimental)
  • Revision ID: package-import@ubuntu.com-20150429234449-mbhy9utku6hp6oq8
Tags: 0~20150313.gitfa668e1-1
Upload into unstable.

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lib/gpu/lal_charmm_long.cpp
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  // If atom type constants fit in shared memory use fast kernel
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  int lj_types=ntypes;
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  shared_types=false;
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  if (this->_block_bio_size>=64 && mix_arithmetic)
 
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  int max_bio_shared_types=this->device->max_bio_shared_types();
 
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  if (this->_block_bio_size>=64 && mix_arithmetic &&
 
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      lj_types<=max_bio_shared_types)
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    shared_types=true;
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  _lj_types=lj_types;
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  // Allocate a host write buffer for data initialization
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  int h_size=lj_types*lj_types;
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  int max_bio_shared_types=this->device->max_bio_shared_types();
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  if (h_size<max_bio_shared_types)
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    h_size=max_bio_shared_types;
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  UCL_H_Vec<numtyp> host_write(h_size*32,*(this->ucl_device),
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  this->atom->type_pack4(ntypes,lj_types,lj1,host_write,host_lj1,host_lj2,
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                         host_lj3,host_lj4);
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  ljd.alloc(max_bio_shared_types,*(this->ucl_device),UCL_READ_ONLY);
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  this->atom->self_pack2(ntypes,ljd,host_write,epsilon,sigma);
 
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  if (shared_types) {
 
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    ljd.alloc(max_bio_shared_types,*(this->ucl_device),UCL_READ_ONLY);
 
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    this->atom->self_pack2(ntypes,ljd,host_write,epsilon,sigma);
 
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  }
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  sp_lj.alloc(8,*(this->ucl_device),UCL_READ_ONLY);
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  for (int i=0; i<4; i++) {