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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12655 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2014-10-29 15:47:24 +00:00
parent c21dee6f53
commit 7510ec7960
95 changed files with 850 additions and 745 deletions
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11
lib/gpu/lal_charmm_long.cpp
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@ -66,13 +66,14 @@ int CHARMMLongT::init(const int ntypes,
// If atom type constants fit in shared memory use fast kernel
int lj_types=ntypes;
shared_types=false;
if (this->_block_bio_size>=64 && mix_arithmetic)
int max_bio_shared_types=this->device->max_bio_shared_types();
if (this->_block_bio_size>=64 && mix_arithmetic &&
lj_types<=max_bio_shared_types)
shared_types=true;
_lj_types=lj_types;
// Allocate a host write buffer for data initialization
int h_size=lj_types*lj_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),
@ -84,8 +85,10 @@ int CHARMMLongT::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);
this->atom->self_pack2(ntypes,ljd,host_write,epsilon,sigma);
if (shared_types) {
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);
for (int i=0; i<4; i++) {