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intel_buffers.cpp
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Wed, May 29, 20:10

intel_buffers.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
This software is distributed under the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include <math.h>
#include "intel_buffers.h"
#include "force.h"
#include "memory.h"
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) {
_list_alloc_atoms = 0;
_ntypes = 0;
_off_map_listlocal = 0;
_ccachex = 0;
_ncache_alloc = 0;
_ncachetag = 0;
_cutneighsq = 0;
_cutneighghostsq = 0;
#ifdef _LMP_INTEL_OFFLOAD
_separate_buffers = 0;
_off_f = 0;
_off_map_ilist = 0;
_off_map_nmax = 0;
_off_list_alloc = false;
_off_threads = 0;
_off_ccache = 0;
_off_ncache = 0;
_host_nmax = 0;
#endif
}
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
IntelBuffers<flt_t, acc_t>::~IntelBuffers()
{
free_buffers();
free_all_nbor_buffers();
free_ccache();
set_ntypes(0);
}
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::free_buffers()
{
if (_buf_size > 0) {
atom_t * x = get_x();
flt_t * q = get_q();
quat_t * quat = get_quat();
#ifdef _LMP_INTEL_OFFLOAD
vec3_acc_t * f_start = get_off_f();
if (f_start != 0) {
acc_t * ev_global = get_ev_global();
if (ev_global != 0) {
#pragma offload_transfer target(mic:_cop) \
nocopy(x:alloc_if(0) free_if(1)) \
nocopy(f_start:alloc_if(0) free_if(1)) \
nocopy(ev_global:alloc_if(0) free_if(1))
}
if (q != 0) {
#pragma offload_transfer target (mic:_cop) \
nocopy(q:alloc_if(0) free_if(1))
}
if (quat != 0) {
#pragma offload_transfer target (mic:_cop) \
nocopy(quat:alloc_if(0) free_if(1))
}
lmp->memory->destroy(f_start);
}
if (_separate_buffers) {
lmp->memory->destroy(_host_x);
if (q != 0) lmp->memory->destroy(_host_q);
if (quat != 0) lmp->memory->destroy(_host_quat);
}
#endif
lmp->memory->destroy(x);
if (q != 0) lmp->memory->destroy(q);
if (quat != 0) lmp->memory->destroy(quat);
lmp->memory->destroy(_f);
_buf_size = _buf_local_size = 0;
}
}
/* ---------------------------------------------------------------------- */
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)
{
free_buffers();
_buf_size = static_cast<double>(nall) * 1.1 + 1;
if (lmp->force->newton_pair)
_buf_local_size = _buf_size;
else
_buf_local_size = static_cast<double>(nlocal) * 1.1 + 1;
const int f_stride = get_stride(_buf_local_size);
lmp->memory->create(_x, _buf_size,"intel_x");
if (lmp->atom->q != NULL)
lmp->memory->create(_q, _buf_size, "intel_q");
if (lmp->atom->ellipsoid != NULL)
lmp->memory->create(_quat, _buf_size, "intel_quat");
#ifdef _LMP_INTEL_OFFLOAD
if (lmp->force->newton_pair)
#else
if (lmp->force->newton_pair || lmp->atom->molecular)
#endif
lmp->memory->create(_f, f_stride * nthreads, "intel_f");
else
lmp->memory->create(_f, f_stride, "intel_f");
#ifdef _LMP_INTEL_OFFLOAD
if (_separate_buffers) {
lmp->memory->create(_host_x, _buf_size,"intel_host_x");
if (lmp->atom->q != NULL)
lmp->memory->create(_host_q, _buf_size, "intel_host_q");
if (lmp->atom->ellipsoid != NULL)
lmp->memory->create(_host_quat, _buf_size, "intel_host_quat");
}
if (offload_end > 0) {
int fm;
if (lmp->force->newton_pair) fm = _off_threads;
else fm = 1;
lmp->memory->create(_off_f, f_stride * fm, "intel_off_f");
const atom_t * const x = get_x();
const flt_t * const q = get_q();
const vec3_acc_t * f_start = get_off_f();
acc_t * ev_global = get_ev_global();
if (lmp->atom->q != NULL) {
if (x != NULL && q != NULL && f_start != NULL && ev_global != NULL) {
#pragma offload_transfer target(mic:_cop) \
nocopy(x,q:length(_buf_size) alloc_if(1) free_if(0)) \
nocopy(f_start:length(f_stride*fm) alloc_if(1) free_if(0))\
nocopy(ev_global:length(8) alloc_if(1) free_if(0))
}
} else {
if (x != NULL && f_start != NULL && ev_global != NULL) {
#pragma offload_transfer target(mic:_cop) \
nocopy(x:length(_buf_size) alloc_if(1) free_if(0)) \
nocopy(f_start:length(f_stride*fm) alloc_if(1) free_if(0))\
nocopy(ev_global:length(8) alloc_if(1) free_if(0))
}
}
if (lmp->atom->ellipsoid != NULL) {
const quat_t * const quat = get_quat();
if (quat != NULL) {
#pragma offload_transfer target(mic:_cop) \
nocopy(quat:length(_buf_size) alloc_if(1) free_if(0))
}
}
}
#endif
}
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::free_nmax()
{
#ifdef _LMP_INTEL_OFFLOAD
if (_off_map_nmax > 0) {
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))
}
_off_map_nmax = 0;
_host_nmax = 0;
}
#endif
}
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::_grow_nmax(const int offload_end)
{
#ifdef _LMP_INTEL_OFFLOAD
free_nmax();
int size = lmp->atom->nmax;
_host_nmax = size;
if (!offload_end) return;
int *special, *nspecial;
int tag_length, special_length, nspecial_length;
if (lmp->atom->molecular) {
special = lmp->atom->special[0];
nspecial = lmp->atom->nspecial[0];
special_length = size * lmp->atom->maxspecial;
nspecial_length = size * 3;
} else {
special = &_special_holder;
nspecial = &_nspecial_holder;
special_length = 1;
nspecial_length = 1;
}
if (_need_tag)
tag_length = size;
else
tag_length = 1;
int *tag = lmp->atom->tag;
#pragma offload_transfer target(mic:_cop) \
nocopy(tag:length(tag_length) alloc_if(1) free_if(0)) \
nocopy(special:length(special_length) alloc_if(1) free_if(0)) \
nocopy(nspecial:length(nspecial_length) alloc_if(1) free_if(0))
_off_map_tag = tag;
_off_map_special = special;
_off_map_nspecial = nspecial;
_off_map_nmax = size;
#endif
}
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::free_list_local()
{
if (_off_map_listlocal > 0) {
int * cnumneigh = _cnumneigh;
#ifdef _LMP_INTEL_OFFLOAD
if (_off_map_ilist != NULL) {
const int * ilist = _off_map_ilist;
const int * numneigh = _off_map_numneigh;
_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))
}
}
#endif
lmp->memory->destroy(cnumneigh);
_off_map_listlocal = 0;
}
}
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::_grow_list_local(NeighList *list,
const int offload_end)
{
free_list_local();
int size = list->get_maxlocal();
lmp->memory->create(_cnumneigh, size, "_cnumneigh");
_off_map_listlocal = size;
#ifdef _LMP_INTEL_OFFLOAD
if (offload_end > 0) {
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))
}
_off_map_ilist = ilist;
_off_map_numneigh = numneigh;
}
#endif
}
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::free_nbor_list()
{
if (_list_alloc_atoms > 0) {
#ifdef _LMP_INTEL_OFFLOAD
if (_off_list_alloc) {
int * list_alloc = _list_alloc;
#pragma offload_transfer target(mic:_cop) \
nocopy(list_alloc:alloc_if(0) free_if(1))
_off_list_alloc = false;
}
#endif
lmp->memory->destroy(_list_alloc);
_list_alloc_atoms = 0;
}
}
/* ---------------------------------------------------------------------- */
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 pack_width)
{
free_nbor_list();
_list_alloc_atoms = 1.10 * nlocal;
int nt = MAX(nthreads, _off_threads);
int list_alloc_size = (_list_alloc_atoms + nt * 2 + pack_width - 1) *
get_max_nbors();
lmp->memory->create(_list_alloc, list_alloc_size, "_list_alloc");
#ifdef _LMP_INTEL_OFFLOAD
if (offload_end > 0) {
int * list_alloc =_list_alloc;
if (list_alloc != NULL) {
#pragma offload_transfer target(mic:_cop) \
nocopy(list_alloc:length(list_alloc_size) alloc_if(1) free_if(0))
_off_list_alloc = true;
}
}
#endif
}
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::free_ccache()
{
if (_ccachex) {
flt_t *ccachex = _ccachex;
flt_t *ccachey = _ccachey;
flt_t *ccachez = _ccachez;
flt_t *ccachew = _ccachew;
int *ccachei = _ccachei;
int *ccachej = _ccachej;
#ifdef LMP_USE_AVXCD
acc_t *ccachef = _ccachef;
#endif
#ifdef _LMP_INTEL_OFFLOAD
if (_off_ccache) {
#pragma offload_transfer target(mic:_cop) \
nocopy(ccachex,ccachey,ccachez,ccachew:alloc_if(0) free_if(1)) \
nocopy(ccachei,ccachej:alloc_if(0) free_if(1))
#ifdef LMP_USE_AVXCD
#pragma offload_transfer target(mic:_cop) \
nocopy(ccachef:alloc_if(0) free_if(1))
#endif
}
_off_ccache = 0;
#endif
lmp->memory->destroy(ccachex);
lmp->memory->destroy(ccachey);
lmp->memory->destroy(ccachez);
lmp->memory->destroy(ccachew);
lmp->memory->destroy(ccachei);
lmp->memory->destroy(ccachej);
#ifdef LMP_USE_AVXCD
lmp->memory->destroy(ccachef);
#endif
_ccachex = 0;
}
}
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::grow_ccache(const int off_flag,
const int nthreads,
const int width)
{
#ifdef _LMP_INTEL_OFFLOAD
if (_ccachex && off_flag && _off_ccache == 0)
free_ccache();
#endif
if (_ccachex)
return;
const int nsize = get_max_nbors() * width;
int esize = MIN(sizeof(int), sizeof(flt_t));
IP_PRE_get_stride(_ccache_stride, nsize, esize, 0);
int nt = MAX(nthreads, _off_threads);
const int vsize = _ccache_stride * nt;
lmp->memory->create(_ccachex, vsize , "_ccachex");
lmp->memory->create(_ccachey, vsize, "_ccachey");
lmp->memory->create(_ccachez, vsize, "_ccachez");
lmp->memory->create(_ccachew, vsize, "_ccachew");
lmp->memory->create(_ccachei, vsize, "_ccachei");
lmp->memory->create(_ccachej, vsize, "_ccachej");
#ifdef LMP_USE_AVXCD
IP_PRE_get_stride(_ccache_stride3, nsize * 3, sizeof(acc_t), 0);
lmp->memory->create(_ccachef, _ccache_stride3 * nt, "_ccachef");
#endif
memset(_ccachei, 0, vsize * sizeof(int));
memset(_ccachej, 0, vsize * sizeof(int));
#ifdef _LMP_INTEL_OFFLOAD
if (off_flag) {
flt_t *ccachex = _ccachex;
flt_t *ccachey = _ccachey;
flt_t *ccachez = _ccachez;
flt_t *ccachew = _ccachew;
int *ccachei = _ccachei;
int *ccachej = _ccachej;
if (ccachex != NULL && ccachey !=NULL && ccachez != NULL &&
ccachew != NULL && ccachei != NULL && ccachej !=NULL) {
#pragma offload_transfer target(mic:_cop) \
nocopy(ccachex,ccachey:length(vsize) alloc_if(1) free_if(0)) \
nocopy(ccachez,ccachew:length(vsize) alloc_if(1) free_if(0)) \
in(ccachei:length(vsize) alloc_if(1) free_if(0)) \
in(ccachej:length(vsize) alloc_if(1) free_if(0))
}
#ifdef LMP_USE_AVXCD
if (ccachef != NULL) {
#pragma offload_transfer target(mic:_cop) \
nocopy(ccachef:length(_ccache_stride3 * nt) alloc_if(1) free_if(0))
}
#endif
_off_ccache = 1;
}
#endif
}
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::free_ncache()
{
if (_ncache_alloc) {
flt_t *ncachex = _ncachex;
flt_t *ncachey = _ncachey;
flt_t *ncachez = _ncachez;
int *ncachej = _ncachej;
int *ncachejtype = _ncachejtype;
int *ncachetag = _ncachetag;
#ifdef _LMP_INTEL_OFFLOAD
if (_off_ncache) {
#pragma offload_transfer target(mic:_cop) \
nocopy(ncachex,ncachey,ncachez,ncachej:alloc_if(0) free_if(1)) \
nocopy(ncachejtype:alloc_if(0) free_if(1))
if (ncachetag) {
#pragma offload_transfer target(mic:_cop) \
nocopy(ncachetag:alloc_if(0) free_if(1))
}
}
_off_ncache = 0;
#endif
lmp->memory->destroy(ncachex);
lmp->memory->destroy(ncachey);
lmp->memory->destroy(ncachez);
lmp->memory->destroy(ncachej);
lmp->memory->destroy(ncachejtype);
if (ncachetag)
lmp->memory->destroy(ncachetag);
_ncache_alloc = 0;
_ncachetag = 0;
}
}
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::grow_ncache(const int off_flag,
const int nthreads)
{
const int nsize = get_max_nbors() * 3;
int esize = MIN(sizeof(int), sizeof(flt_t));
IP_PRE_get_stride(_ncache_stride, nsize, esize, 0);
int nt = MAX(nthreads, _off_threads);
const int vsize = _ncache_stride * nt;
if (_ncache_alloc) {
if (vsize > _ncache_alloc || (need_tag() && _ncachetag == 0))
free_ncache();
#ifdef _LMP_INTEL_OFFLOAD
else if (off_flag && _off_ncache == 0)
free_ncache();
#endif
else
return;
}
lmp->memory->create(_ncachex, vsize, "_ncachex");
lmp->memory->create(_ncachey, vsize, "_ncachey");
lmp->memory->create(_ncachez, vsize, "_ncachez");
lmp->memory->create(_ncachej, vsize, "_ncachej");
lmp->memory->create(_ncachejtype, vsize, "_ncachejtype");
if (need_tag())
lmp->memory->create(_ncachetag, vsize, "_ncachetag");
_ncache_alloc = vsize;
#ifdef _LMP_INTEL_OFFLOAD
if (off_flag) {
flt_t *ncachex = _ncachex;
flt_t *ncachey = _ncachey;
flt_t *ncachez = _ncachez;
int *ncachej = _ncachej;
int *ncachejtype = _ncachejtype;
if (ncachex != NULL && ncachey !=NULL && ncachez != NULL &&
ncachej != NULL && ncachejtype != NULL) {
#pragma offload_transfer target(mic:_cop) \
nocopy(ncachex,ncachey:length(vsize) alloc_if(1) free_if(0)) \
nocopy(ncachez,ncachej:length(vsize) alloc_if(1) free_if(0)) \
nocopy(ncachejtype:length(vsize) alloc_if(1) free_if(0))
}
int tsize = vsize;
if (!need_tag()) {
tsize = 16;
lmp->memory->create(_ncachetag, tsize, "_ncachetag");
}
int *ncachetag = _ncachetag;
#pragma offload_transfer target(mic:_cop) \
nocopy(ncachetag:length(tsize) alloc_if(1) free_if(0))
_off_ncache = 1;
}
#endif
}
/* ---------------------------------------------------------------------- */
#ifndef _LMP_INTEL_OFFLOAD
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::fdotr_reduce_l5(const int lf, const int lt,
const int nthreads, const int f_stride, acc_t &ov0, acc_t &ov1,
acc_t &ov2, acc_t &ov3, acc_t &ov4, acc_t &ov5)
{
IP_PRE_fdotr_acc_force_l5(lf, lt, 0, nthreads, _f, f_stride, _x, ov0,
ov1, ov2, ov3, ov4, ov5);
}
#endif
/* ---------------------------------------------------------------------- */
#ifndef _LMP_INTEL_OFFLOAD
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::fdotr_reduce(const int nall,
const int nthreads, const int f_stride, acc_t &ov0, acc_t &ov1,
acc_t &ov2, acc_t &ov3, acc_t &ov4, acc_t &ov5)
{
int iifrom, iito, tid;
IP_PRE_fdotr_acc_force(nall, 0, nthreads, _f, f_stride, _x, 0, 2,
ov0, ov1, ov2, ov3, ov4, ov5);
}
#endif
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::set_ntypes(const int ntypes,
const int use_ghost_cut)
{
if (ntypes != _ntypes) {
if (_ntypes > 0) {
#ifdef _LMP_INTEL_OFFLOAD
flt_t * cutneighsqo = _cutneighsq[0];
if (_off_threads > 0 && cutneighsqo != 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) {
cutneighghostsqo = _cutneighghostsq[0];
#pragma offload_transfer target(mic:_cop) \
nocopy(cutneighghostsqo:alloc_if(0) free_if(1))
}
#endif
lmp->memory->destroy(_cutneighsq);
if (_cutneighghostsq != 0) lmp->memory->destroy(_cutneighghostsq);
}
if (ntypes > 0) {
lmp->memory->create(_cutneighsq, ntypes, ntypes, "_cutneighsq");
if (use_ghost_cut)
lmp->memory->create(_cutneighghostsq, ntypes, ntypes,
"_cutneighghostsq");
#ifdef _LMP_INTEL_OFFLOAD
flt_t * cutneighsqo = _cutneighsq[0];
const int ntypes2 = ntypes * ntypes;
if (_off_threads > 0 && cutneighsqo != NULL) {
#pragma offload_transfer target(mic:_cop) \
nocopy(cutneighsqo:length(ntypes2) alloc_if(1) free_if(0))
}
if (use_ghost_cut) {
flt_t * cutneighghostsqo = _cutneighghostsq[0];
if (_off_threads > 0 && cutneighghostsqo != NULL) {
#pragma offload_transfer target(mic:_cop) \
nocopy(cutneighghostsqo:length(ntypes2) alloc_if(1) free_if(0))
}
}
#endif
}
_ntypes = ntypes;
}
}
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
double IntelBuffers<flt_t, acc_t>::memory_usage(const int nthreads)
{
double tmem = sizeof(atom_t);
if (lmp->atom->q) tmem += sizeof(flt_t);
if (lmp->atom->torque) tmem += sizeof(quat_t);
#ifdef _LMP_INTEL_OFFLOAD
if (_separate_buffers) tmem *= 2;
#endif
tmem *= _buf_size;
const int fstride = get_stride(_buf_local_size);
tmem += fstride * nthreads * sizeof(vec3_acc_t);
#ifdef _LMP_INTEL_OFFLOAD
if (_off_f) tmem += fstride*_off_threads * sizeof(vec3_acc_t);
#endif
tmem += (_list_alloc_atoms + _off_threads) * get_max_nbors() * sizeof(int);
tmem += _ntypes * _ntypes * sizeof(int);
return tmem;
}
/* ---------------------------------------------------------------------- */
template class IntelBuffers<float,float>;
template class IntelBuffers<float,double>;
template class IntelBuffers<double,double>;

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