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Adding the umutual2b kernel, need to create another array for tdipdip on the GPU

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This commit is contained in:
Trung Nguyen
2021-09-09 15:19:43 -05:00
parent 4a75a9bdd2
commit efe0bf593f
8 changed files with 448 additions and 47 deletions
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82
lib/gpu/lal_base_amoeba.cpp
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@ -38,6 +38,7 @@ BaseAmoebaT::~BaseAmoeba() {
delete nbor;
k_polar.clear();
k_udirect2b.clear();
k_umutual2b.clear();
k_special15.clear();
if (pair_program) delete pair_program;
}
@ -55,7 +56,8 @@ int BaseAmoebaT::init_atomic(const int nlocal, const int nall,
const double cell_size, const double gpu_split,
FILE *_screen, const void *pair_program,
const char *k_name_polar,
const char *k_name_udirect2b) {
const char *k_name_udirect2b,
const char *k_name_umutual2b) {
screen=_screen;
int gpu_nbor=0;
@ -87,7 +89,7 @@ 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);
compile_kernels(*ucl_device,pair_program,k_name_polar,k_name_udirect2b,k_name_umutual2b);
if (_threads_per_atom>1 && gpu_nbor==0) {
nbor->packing(true);
@ -230,7 +232,7 @@ inline void BaseAmoebaT::build_nbor_list(const int inum, const int host_inum,
// Copy nbor list from host if necessary and then calculate forces, virials,..
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void BaseAmoebaT::compute_polar_real(const int f_ago, const int inum_full, const int nall,
void BaseAmoebaT::compute_polar_real_host_nbor(const int f_ago, const int inum_full, const int nall,
double **host_x, int *host_type, int *host_amtype,
int *host_amgroup, double **host_rpole,
double **host_uind, double **host_uinp,
@ -473,6 +475,75 @@ int** BaseAmoebaT::compute_udirect2b(const int ago, const int inum_full, const i
return firstneigh; //nbor->host_jlist.begin()-host_start;
}
// ---------------------------------------------------------------------------
// Reneighbor on GPU if necessary, and then compute the direct real space part
// of the induced field
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int** BaseAmoebaT::compute_umutual2b(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, int *host_amtype,
int *host_amgroup, double **host_rpole,
double **host_uind, double **host_uinp,
double *sublo, double *subhi, tagint *tag,
int **nspecial, tagint **special,
int *nspecial15, tagint **special15,
const bool eflag_in, const bool vflag_in,
const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time,
bool &success, double *host_q, double *boxlo,
double *prd, void** fieldp_ptr) {
acc_timers();
int eflag, vflag;
if (eatom) eflag=2;
else if (eflag_in) eflag=1;
else eflag=0;
if (vatom) vflag=2;
else if (vflag_in) vflag=1;
else vflag=0;
#ifdef LAL_NO_BLOCK_REDUCE
if (eflag) eflag=2;
if (vflag) vflag=2;
#endif
set_kernel(eflag,vflag);
// reallocate per-atom arrays, transfer extra data from the host
// and build the neighbor lists if needed
int** firstneigh = nullptr;
firstneigh = precompute(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole,
host_uind, host_uinp, sublo, subhi, tag,
nspecial, special, nspecial15, special15,
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) {
_max_fieldp_size=static_cast<int>(static_cast<double>(nall)*1.10);
_fieldp.resize(_max_fieldp_size*8);
}
*fieldp_ptr=_fieldp.host.begin();
const int red_blocks=umutual2b(eflag,vflag);
// copy field and fieldp from device to host (_fieldp store both arrays, one after another)
_fieldp.update_host(_max_fieldp_size*8,false);
/*
printf("GPU lib: _fieldp size = %d: max fieldp size = %d\n",
this->_fieldp.cols(), _max_fieldp_size);
for (int i = 0; i < 10; i++) {
numtyp4* p = (numtyp4*)(&this->_fieldp[4*i]);
printf("i = %d; field = %f %f %f\n", i, p->x, p->y, p->z);
}
*/
return firstneigh; //nbor->host_jlist.begin()-host_start;
}
// ---------------------------------------------------------------------------
// Reneighbor on GPU if necessary, and then compute polar real-space
// ---------------------------------------------------------------------------
@ -551,7 +622,6 @@ int** BaseAmoebaT::compute_polar_real(const int ago, const int inum_full, const
return firstneigh; // nbor->host_jlist.begin()-host_start;
}
template <class numtyp, class acctyp>
double BaseAmoebaT::host_memory_usage_atomic() const {
return device->atom.host_memory_usage()+nbor->host_memory_usage()+
@ -621,7 +691,8 @@ void BaseAmoebaT::cast_extra_data(int* amtype, int* amgroup, double** rpole,
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_udirect2b,
const char *kname_umutual2b) {
if (_compiled)
return;
@ -632,6 +703,7 @@ 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_special15.set_function(*pair_program,"k_special15");
pos_tex.get_texture(*pair_program,"pos_tex");
q_tex.get_texture(*pair_program,"q_tex");