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Working on short nbor list for the amoeba kernels (based on what has been done with tersoff and ellipsod, nbor dev_packed needs to be allocated properly)

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This commit is contained in:
Trung Nguyen
2021-09-10 16:51:16 -05:00
parent a22923aee2
commit 4ebe5833d3
5 changed files with 151 additions and 24 deletions
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26
lib/gpu/lal_base_amoeba.cpp
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@ -40,6 +40,7 @@ BaseAmoebaT::~BaseAmoeba() {
k_udirect2b.clear();
k_umutual2b.clear();
k_special15.clear();
k_short_nbor.clear();
if (pair_program) delete pair_program;
}
@ -57,7 +58,8 @@ int BaseAmoebaT::init_atomic(const int nlocal, const int nall,
FILE *_screen, const void *pair_program,
const char *k_name_polar,
const char *k_name_udirect2b,
const char *k_name_umutual2b) {
const char *k_name_umutual2b,
const char *k_name_short_nbor) {
screen=_screen;
int gpu_nbor=0;
@ -89,19 +91,21 @@ int BaseAmoebaT::init_atomic(const int nlocal, const int nall,
_block_size=device->pair_block_size();
_block_bio_size=device->block_bio_pair();
compile_kernels(*ucl_device,pair_program,k_name_polar,k_name_udirect2b,k_name_umutual2b);
compile_kernels(*ucl_device,pair_program,k_name_polar,k_name_udirect2b,
k_name_umutual2b,k_name_short_nbor);
if (_threads_per_atom>1 && gpu_nbor==0) {
nbor->packing(true);
_nbor_data=&(nbor->dev_packed);
} else
} else {
_nbor_data=&(nbor->dev_nbor);
success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
max_nbors,cell_size,false,_threads_per_atom);
}
success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,
_gpu_host,max_nbors,cell_size,false,_threads_per_atom);
if (success!=0)
return success;
// Initialize host-device load balancer
hd_balancer.init(device,gpu_nbor,gpu_split);
@ -223,6 +227,8 @@ inline void BaseAmoebaT::build_nbor_list(const int inum, const int host_inum,
add_onefive_neighbors();
}
//nbor->copy_unpacked(inum,mn);
double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
if (bytes>_max_an_bytes)
_max_an_bytes=bytes;
@ -450,7 +456,7 @@ int** BaseAmoebaT::compute_udirect2b(const int ago, const int inum_full, const i
eflag_in, vflag_in, eatom, vatom,
host_start, ilist, jnum, cpu_time,
success, host_q, boxlo, prd);
// ------------------- Resize _fieldp array ------------------------
if (nall>_max_fieldp_size) {
@ -692,7 +698,8 @@ template <class numtyp, class acctyp>
void BaseAmoebaT::compile_kernels(UCL_Device &dev, const void *pair_str,
const char *kname_polar,
const char *kname_udirect2b,
const char *kname_umutual2b) {
const char *kname_umutual2b,
const char *kname_short_nbor) {
if (_compiled)
return;
@ -704,6 +711,7 @@ void BaseAmoebaT::compile_kernels(UCL_Device &dev, const void *pair_str,
k_polar.set_function(*pair_program,kname_polar);
k_udirect2b.set_function(*pair_program,kname_udirect2b);
k_umutual2b.set_function(*pair_program,kname_umutual2b);
k_short_nbor.set_function(*pair_program,kname_short_nbor);
k_special15.set_function(*pair_program,"k_special15");
pos_tex.get_texture(*pair_program,"pos_tex");
q_tex.get_texture(*pair_program,"q_tex");