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Adding full hybrid support to USER-INTEL package and fixing bug with EAM parameter initialization.

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This commit is contained in:
Michael Brown
2018-10-11 05:12:00 -07:00
parent 7faa48b4c3
commit c37deebffa
42 changed files with 1442 additions and 566 deletions
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130
src/USER-INTEL/intel_buffers.cpp
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@ -24,7 +24,9 @@ using namespace LAMMPS_NS;
template <class flt_t, class acc_t>
IntelBuffers<flt_t, acc_t>::IntelBuffers(class LAMMPS *lmp_in) :
lmp(lmp_in), _x(0), _q(0), _quat(0), _f(0), _off_threads(0),
_buf_size(0), _buf_local_size(0) {
_buf_size(0), _buf_local_size(0), _n_list_ptrs(1), _max_list_ptrs(4) {
_neigh_list_ptrs = new IntelNeighListPtrs[_max_list_ptrs];
_neigh_list_ptrs[0].cnumneigh = 0;
_list_alloc_atoms = 0;
_ntypes = 0;
_off_map_listlocal = 0;
@ -55,6 +57,7 @@ IntelBuffers<flt_t, acc_t>::~IntelBuffers()
free_all_nbor_buffers();
free_ccache();
set_ntypes(0);
delete []_neigh_list_ptrs;
}
/* ---------------------------------------------------------------------- */
@ -109,7 +112,7 @@ void IntelBuffers<flt_t, acc_t>::free_buffers()
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::_grow(const int nall, const int nlocal,
const int nthreads,
const int /*offload_end*/)
const int offload_end)
{
free_buffers();
_buf_size = static_cast<double>(nall) * 1.1 + 1;
@ -186,11 +189,9 @@ void IntelBuffers<flt_t, acc_t>::free_nmax()
const int * tag = _off_map_tag;
const int * special = _off_map_special;
const int * nspecial = _off_map_nspecial;
if (tag != 0 && special != 0 && nspecial !=0) {
#pragma offload_transfer target(mic:_cop) \
nocopy(tag:alloc_if(0) free_if(1)) \
nocopy(special,nspecial:alloc_if(0) free_if(1))
}
#pragma offload_transfer target(mic:_cop) \
nocopy(tag:alloc_if(0) free_if(1)) \
nocopy(special,nspecial:alloc_if(0) free_if(1))
_off_map_nmax = 0;
_host_nmax = 0;
}
@ -200,7 +201,7 @@ void IntelBuffers<flt_t, acc_t>::free_nmax()
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::_grow_nmax(const int /*offload_end*/)
void IntelBuffers<flt_t, acc_t>::_grow_nmax(const int offload_end)
{
#ifdef _LMP_INTEL_OFFLOAD
free_nmax();
@ -243,46 +244,117 @@ template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::free_list_local()
{
if (_off_map_listlocal > 0) {
int * cnumneigh = _cnumneigh;
if (_neigh_list_ptrs[0].cnumneigh) {
int * cnumneigh = _neigh_list_ptrs[0].cnumneigh;
_neigh_list_ptrs[0].cnumneigh = 0;
#ifdef _LMP_INTEL_OFFLOAD
if (_off_map_ilist != NULL) {
#pragma offload_transfer target(mic:_cop) \
nocopy(cnumneigh:alloc_if(0) free_if(1))
}
#endif
lmp->memory->destroy(cnumneigh);
}
#ifdef _LMP_INTEL_OFFLOAD
if (_off_map_ilist != NULL) {
const int * ilist = _off_map_ilist;
const int * numneigh = _off_map_numneigh;
const int ** firstneigh = (const int **)_off_map_firstneigh;
_off_map_ilist = NULL;
if (numneigh != 0 && ilist != 0) {
#pragma offload_transfer target(mic:_cop) \
nocopy(ilist,numneigh,cnumneigh:alloc_if(0) free_if(1))
}
#pragma offload_transfer target(mic:_cop) \
nocopy(ilist,firstneigh,numneigh:alloc_if(0) free_if(1))
}
#endif
lmp->memory->destroy(cnumneigh);
_off_map_listlocal = 0;
}
}
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::free_list_ptrs()
{
for (int list_num = 1; list_num < _n_list_ptrs; list_num++) {
if (_neigh_list_ptrs[list_num].size) {
lmp->memory->destroy(_neigh_list_ptrs[list_num].cnumneigh);
lmp->memory->destroy(_neigh_list_ptrs[list_num].numneighhalf);
}
_neigh_list_ptrs[list_num].size = 0;
_neigh_list_ptrs[list_num].list_ptr = 0;
}
_n_list_ptrs = 1;
}
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::grow_data3(NeighList *list,
int *&numneighhalf,
int *&cnumneigh)
{
const int size = list->get_maxlocal();
int list_num;
for (list_num = 0; list_num < _n_list_ptrs; list_num++)
if (_neigh_list_ptrs[list_num].list_ptr == (void*)list) break;
if (list_num == _n_list_ptrs) {
if (_n_list_ptrs == _max_list_ptrs) {
_max_list_ptrs *= 2;
IntelNeighListPtrs *new_list = new IntelNeighListPtrs[_max_list_ptrs];
for (int i = 0; i < _n_list_ptrs; i++) new_list[i] = _neigh_list_ptrs[i];
delete []_neigh_list_ptrs;
_neigh_list_ptrs = new_list;
}
_neigh_list_ptrs[list_num].list_ptr = (void *)list;
_neigh_list_ptrs[list_num].size = 0;
_n_list_ptrs++;
}
if (size > _neigh_list_ptrs[list_num].size) {
if (_neigh_list_ptrs[list_num].size) {
lmp->memory->destroy(_neigh_list_ptrs[list_num].cnumneigh);
lmp->memory->destroy(_neigh_list_ptrs[list_num].numneighhalf);
}
lmp->memory->create(_neigh_list_ptrs[list_num].cnumneigh, size,
"_cnumneigh");
lmp->memory->create(_neigh_list_ptrs[list_num].numneighhalf, size,
"_cnumneigh");
_neigh_list_ptrs[list_num].size = size;
}
numneighhalf = _neigh_list_ptrs[list_num].numneighhalf;
cnumneigh = _neigh_list_ptrs[list_num].cnumneigh;
}
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::_grow_list_local(NeighList *list,
const int /*offload_end*/)
const int three_body,
const int offload_end)
{
free_list_local();
int size = list->get_maxlocal();
lmp->memory->create(_cnumneigh, size, "_cnumneigh");
_off_map_listlocal = size;
if (three_body)
lmp->memory->create(_neigh_list_ptrs[0].cnumneigh, size, "_cnumneigh");
#ifdef _LMP_INTEL_OFFLOAD
if (offload_end > 0) {
int tb_size = size;
if (three_body == 0) {
lmp->memory->create(_neigh_list_ptrs[0].cnumneigh, 16, "_cnumneigh");
tb_size = 16;
}
int ** firstneigh = list->firstneigh;
int * numneigh = list->numneigh;
int * ilist = list->ilist;
int * cnumneigh = _cnumneigh;
if (cnumneigh != 0) {
#pragma offload_transfer target(mic:_cop) \
nocopy(ilist:length(size) alloc_if(1) free_if(0)) \
nocopy(numneigh:length(size) alloc_if(1) free_if(0)) \
nocopy(cnumneigh:length(size) alloc_if(1) free_if(0))
}
int * cnumneigh = _neigh_list_ptrs[0].cnumneigh;
#pragma offload_transfer target(mic:_cop) \
nocopy(ilist:length(size) alloc_if(1) free_if(0)) \
nocopy(firstneigh:length(size) alloc_if(1) free_if(0)) \
nocopy(numneigh:length(size) alloc_if(1) free_if(0)) \
nocopy(cnumneigh:length(tb_size) alloc_if(1) free_if(0))
_off_map_ilist = ilist;
_off_map_firstneigh = firstneigh;
_off_map_numneigh = numneigh;
}
#endif
@ -313,7 +385,7 @@ template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::_grow_nbor_list(NeighList * /*list*/,
const int nlocal,
const int nthreads,
const int /*offload_end*/,
const int offload_end,
const int pack_width)
{
free_nbor_list();
@ -382,7 +454,7 @@ void IntelBuffers<flt_t, acc_t>::free_ccache()
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::grow_ccache(const int /*off_flag*/,
void IntelBuffers<flt_t, acc_t>::grow_ccache(const int off_flag,
const int nthreads,
const int width)
{
@ -481,7 +553,7 @@ void IntelBuffers<flt_t, acc_t>::free_ncache()
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::grow_ncache(const int /*off_flag*/,
void IntelBuffers<flt_t, acc_t>::grow_ncache(const int off_flag,
const int nthreads)
{
const int nsize = get_max_nbors() * 3;
@ -576,12 +648,12 @@ void IntelBuffers<flt_t, acc_t>::set_ntypes(const int ntypes,
if (_ntypes > 0) {
#ifdef _LMP_INTEL_OFFLOAD
flt_t * cutneighsqo = _cutneighsq[0];
if (_off_threads > 0 && cutneighsqo != 0) {
if (_off_threads > 0) {
#pragma offload_transfer target(mic:_cop) \
nocopy(cutneighsqo:alloc_if(0) free_if(1))
}
flt_t * cutneighghostsqo;
if (_cutneighghostsq && _off_threads > 0 && cutneighghostsqo != 0) {
if (_cutneighghostsq && _off_threads > 0) {
cutneighghostsqo = _cutneighghostsq[0];
#pragma offload_transfer target(mic:_cop) \
nocopy(cutneighghostsqo:alloc_if(0) free_if(1))
@ -637,6 +709,8 @@ double IntelBuffers<flt_t, acc_t>::memory_usage(const int nthreads)
tmem += (_list_alloc_atoms + _off_threads) * get_max_nbors() * sizeof(int);
tmem += _ntypes * _ntypes * sizeof(int);
tmem += _buf_local_size + (_n_list_ptrs - 1) * _buf_local_size * 2;
return tmem;
}