cf24dd0265
Adding raw performance numbers for Skylake xeon server. Fixes for using older Intel compilers and compiling without OpenMP. Fix adding in hooks for using USER-INTEL w/ minimization.
937 lines
32 KiB
C++
937 lines
32 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: W. Michael Brown (Intel)
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------------------------------------------------------------------------- */
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#include "npair_intel.h"
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#include "nstencil.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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NPairIntel::NPairIntel(LAMMPS *lmp) : NPair(lmp) {
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int ifix = modify->find_fix("package_intel");
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if (ifix < 0)
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error->all(FLERR,
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"The 'package intel' command is required for /intel styles");
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_fix = static_cast<FixIntel *>(modify->fix[ifix]);
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#ifdef _LMP_INTEL_OFFLOAD
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_cop = _fix->coprocessor_number();
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_off_map_stencil = 0;
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#endif
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}
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/* ---------------------------------------------------------------------- */
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NPairIntel::~NPairIntel() {
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#ifdef _LMP_INTEL_OFFLOAD
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if (_off_map_stencil) {
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const int * stencil = this->stencil;
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#pragma offload_transfer target(mic:_cop) \
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nocopy(stencil:alloc_if(0) free_if(1))
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}
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#endif
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}
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/* ---------------------------------------------------------------------- */
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template <class flt_t, class acc_t, int offload_noghost, int need_ic,
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int FULL, int TRI, int THREE>
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void NPairIntel::bin_newton(const int offload, NeighList *list,
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IntelBuffers<flt_t,acc_t> *buffers,
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const int astart, const int aend,
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const int offload_end) {
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if (aend-astart == 0) return;
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const int nall = atom->nlocal + atom->nghost;
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int pad = 1;
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int nall_t = nall;
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#ifdef _LMP_INTEL_OFFLOAD
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if (offload_noghost && offload) nall_t = atom->nlocal;
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if (THREE == 0 && offload) {
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if (INTEL_MIC_NBOR_PAD > 1)
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pad = INTEL_MIC_NBOR_PAD * sizeof(float) / sizeof(flt_t);
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} else
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#endif
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if (THREE == 0 && INTEL_NBOR_PAD > 1)
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pad = INTEL_NBOR_PAD * sizeof(float) / sizeof(flt_t);
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const int pad_width = pad;
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const int pack_width = _fix->nbor_pack_width();
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const ATOM_T * _noalias const x = buffers->get_x();
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int * _noalias const firstneigh = buffers->firstneigh(list);
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const int e_nall = nall_t;
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const int molecular = atom->molecular;
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int *ns = NULL;
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tagint *s = NULL;
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int tag_size = 0, special_size;
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if (buffers->need_tag()) tag_size = e_nall;
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if (molecular) {
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s = atom->special[0];
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ns = atom->nspecial[0];
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special_size = aend;
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} else {
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s = &buffers->_special_holder;
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ns = &buffers->_nspecial_holder;
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special_size = 0;
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}
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const tagint * _noalias const special = s;
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const int * _noalias const nspecial = ns;
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const int maxspecial = atom->maxspecial;
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const tagint * _noalias const tag = atom->tag;
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int * _noalias const ilist = list->ilist;
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int * _noalias numneigh = list->numneigh;
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int * _noalias const cnumneigh = buffers->cnumneigh(list);
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const int nstencil = this->nstencil;
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const int * _noalias const stencil = this->stencil;
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const flt_t * _noalias const cutneighsq = buffers->get_cutneighsq()[0];
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const int ntypes = atom->ntypes + 1;
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const int nlocal = atom->nlocal;
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#ifndef _LMP_INTEL_OFFLOAD
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int * const mask = atom->mask;
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tagint * const molecule = atom->molecule;
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#endif
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int tnum;
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int *overflow;
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double *timer_compute;
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#ifdef _LMP_INTEL_OFFLOAD
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if (offload) {
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timer_compute = _fix->off_watch_neighbor();
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tnum = buffers->get_off_threads();
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overflow = _fix->get_off_overflow_flag();
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_fix->stop_watch(TIME_HOST_NEIGHBOR);
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_fix->start_watch(TIME_OFFLOAD_LATENCY);
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} else
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#endif
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{
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tnum = comm->nthreads;
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overflow = _fix->get_overflow_flag();
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}
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const int nthreads = tnum;
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const int maxnbors = buffers->get_max_nbors();
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int * _noalias const atombin = buffers->get_atombin();
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const int * _noalias const binpacked = buffers->get_binpacked();
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const int xperiodic = domain->xperiodic;
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const int yperiodic = domain->yperiodic;
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const int zperiodic = domain->zperiodic;
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const flt_t xprd_half = domain->xprd_half;
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const flt_t yprd_half = domain->yprd_half;
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const flt_t zprd_half = domain->zprd_half;
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flt_t * _noalias const ncachex = buffers->get_ncachex();
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flt_t * _noalias const ncachey = buffers->get_ncachey();
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flt_t * _noalias const ncachez = buffers->get_ncachez();
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int * _noalias const ncachej = buffers->get_ncachej();
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int * _noalias const ncachejtype = buffers->get_ncachejtype();
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int * _noalias const ncachetag = buffers->get_ncachetag();
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const int ncache_stride = buffers->ncache_stride();
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#ifdef _LMP_INTEL_OFFLOAD
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const int * _noalias const binhead = this->binhead;
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const int * _noalias const bins = this->bins;
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const int cop = _fix->coprocessor_number();
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const int separate_buffers = _fix->separate_buffers();
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#pragma offload target(mic:cop) if(offload) \
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in(x:length(e_nall+1) alloc_if(0) free_if(0)) \
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in(tag:length(tag_size) alloc_if(0) free_if(0)) \
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in(special:length(special_size*maxspecial) alloc_if(0) free_if(0)) \
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in(nspecial:length(special_size*3) alloc_if(0) free_if(0)) \
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in(bins,binpacked:length(nall) alloc_if(0) free_if(0)) \
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in(binhead:length(mbins+1) alloc_if(0) free_if(0)) \
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in(cutneighsq:length(0) alloc_if(0) free_if(0)) \
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in(firstneigh:length(0) alloc_if(0) free_if(0)) \
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in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
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out(numneigh:length(0) alloc_if(0) free_if(0)) \
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in(ilist:length(0) alloc_if(0) free_if(0)) \
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in(atombin:length(aend) alloc_if(0) free_if(0)) \
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in(stencil:length(nstencil) alloc_if(0) free_if(0)) \
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in(ncachex,ncachey,ncachez,ncachej:length(0) alloc_if(0) free_if(0)) \
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in(ncachejtype,ncachetag:length(0) alloc_if(0) free_if(0)) \
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in(ncache_stride,maxnbors,nthreads,maxspecial,nstencil,e_nall,offload) \
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in(pad_width,offload_end,separate_buffers,astart,aend,nlocal,molecular) \
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in(ntypes,xperiodic,yperiodic,zperiodic,xprd_half,yprd_half,zprd_half) \
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in(pack_width) \
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out(overflow:length(5) alloc_if(0) free_if(0)) \
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out(timer_compute:length(1) alloc_if(0) free_if(0)) \
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signal(tag)
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#endif
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{
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#if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
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*timer_compute = MIC_Wtime();
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#endif
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#ifdef _LMP_INTEL_OFFLOAD
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overflow[LMP_LOCAL_MIN] = astart;
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overflow[LMP_LOCAL_MAX] = aend - 1;
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overflow[LMP_GHOST_MIN] = e_nall;
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overflow[LMP_GHOST_MAX] = -1;
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#endif
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int nstencilp = 0;
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int binstart[INTEL_MAX_STENCIL], binend[INTEL_MAX_STENCIL];
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for (int k = 0; k < nstencil; k++) {
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binstart[nstencilp] = stencil[k];
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int end = stencil[k] + 1;
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for (int kk = k + 1; kk < nstencil; kk++) {
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if (stencil[kk-1]+1 == stencil[kk]) {
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end++;
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k++;
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} else break;
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}
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binend[nstencilp] = end;
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nstencilp++;
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}
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#if defined(_OPENMP)
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#pragma omp parallel default(none) \
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shared(numneigh, overflow, nstencilp, binstart, binend)
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#endif
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{
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#ifdef _LMP_INTEL_OFFLOAD
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int lmin = e_nall, lmax = -1, gmin = e_nall, gmax = -1;
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#endif
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const int num = aend - astart;
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int tid, ifrom, ito;
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if (THREE) {
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IP_PRE_omp_range_id_vec(ifrom, ito, tid, num, nthreads, pack_width);
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} else {
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IP_PRE_omp_range_id(ifrom, ito, tid, num, nthreads);
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}
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ifrom += astart;
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ito += astart;
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int e_ito = ito;
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if (THREE && ito == num) {
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int imod = ito & (pack_width - 1);
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if (imod) e_ito += pack_width - imod;
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}
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const int list_size = (e_ito + tid * 2 + 2) * maxnbors;
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int which;
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int pack_offset = maxnbors;
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if (THREE) pack_offset *= pack_width;
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int ct = (ifrom + tid * 2) * maxnbors;
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int *neighptr = firstneigh + ct;
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const int obound = pack_offset + maxnbors * 2;
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const int toffs = tid * ncache_stride;
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flt_t * _noalias const tx = ncachex + toffs;
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flt_t * _noalias const ty = ncachey + toffs;
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flt_t * _noalias const tz = ncachez + toffs;
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int * _noalias const tj = ncachej + toffs;
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int * _noalias const tjtype = ncachejtype + toffs;
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int * _noalias const ttag = ncachetag + toffs;
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flt_t * _noalias itx;
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flt_t * _noalias ity;
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flt_t * _noalias itz;
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int * _noalias itj;
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int * _noalias itjtype;
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// loop over all atoms in other bins in stencil, store every pair
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int istart, icount, ncount, oldbin = -9999999, lane, max_chunk;
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if (THREE) {
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lane = 0;
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max_chunk = 0;
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}
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for (int i = ifrom; i < ito; i++) {
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const flt_t xtmp = x[i].x;
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const flt_t ytmp = x[i].y;
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const flt_t ztmp = x[i].z;
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const int itype = x[i].w;
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tagint itag;
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if (THREE) itag = tag[i];
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const int ioffset = ntypes * itype;
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const int ibin = atombin[i];
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if (ibin != oldbin) {
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oldbin = ibin;
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ncount = 0;
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for (int k = 0; k < nstencilp; k++) {
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const int bstart = binhead[ibin + binstart[k]];
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const int bend = binhead[ibin + binend[k]];
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#if defined(LMP_SIMD_COMPILER)
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#pragma simd
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#endif
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for (int jj = bstart; jj < bend; jj++)
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tj[ncount++] = binpacked[jj];
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}
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#if defined(LMP_SIMD_COMPILER)
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#pragma vector aligned
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#pragma simd
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#endif
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for (int u = 0; u < ncount; u++) {
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const int j = tj[u];
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tx[u] = x[j].x;
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ty[u] = x[j].y;
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tz[u] = x[j].z;
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tjtype[u] = x[j].w;
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if (THREE) ttag[u] = tag[j];
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}
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if (FULL == 0 || TRI == 1) {
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icount = 0;
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istart = ncount;
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const int alignb = INTEL_DATA_ALIGN / sizeof(int);
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int nedge = istart & (alignb - 1);
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if (nedge) istart + (alignb - nedge);
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itx = tx + istart;
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ity = ty + istart;
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itz = tz + istart;
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itj = tj + istart;
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itjtype = tjtype + istart;
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const int bstart = binhead[ibin];
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const int bend = binhead[ibin + 1];
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#if defined(LMP_SIMD_COMPILER)
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#pragma simd
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#endif
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for (int jj = bstart; jj < bend; jj++) {
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const int j = binpacked[jj];
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itj[icount] = j;
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itx[icount] = x[j].x;
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ity[icount] = x[j].y;
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itz[icount] = x[j].z;
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itjtype[icount] = x[j].w;
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icount++;
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}
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if (icount + istart > obound) *overflow = 1;
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} else
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if (ncount > obound) *overflow = 1;
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}
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// ---------------------- Loop over i bin
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int n = 0;
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if (FULL == 0 || TRI == 1) {
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#if defined(LMP_SIMD_COMPILER)
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#pragma vector aligned
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#pragma ivdep
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#endif
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for (int u = 0; u < icount; u++) {
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int addme = 1;
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int j = itj[u];
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// Cutoff Check
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const flt_t delx = xtmp - itx[u];
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const flt_t dely = ytmp - ity[u];
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const flt_t delz = ztmp - itz[u];
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const int jtype = itjtype[u];
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const flt_t rsq = delx * delx + dely * dely + delz * delz;
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if (rsq > cutneighsq[ioffset + jtype]) addme = 0;
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// i bin (half) check and offload ghost check
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if (j < nlocal) {
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const int ijmod = (i + j) & 1;
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if (i > j) {
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if (ijmod == 0) addme = 0;
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} else if (i < j) {
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if (ijmod == 1) addme = 0;
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} else
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addme = 0;
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#ifdef _LMP_INTEL_OFFLOAD
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if (offload_noghost && i < offload_end) addme = 0;
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#endif
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} else {
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#ifdef _LMP_INTEL_OFFLOAD
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if (offload_noghost && offload) addme = 0;
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#endif
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if (itz[u] < ztmp) addme = 0;
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if (itz[u] == ztmp) {
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if (ity[u] < ytmp) addme = 0;
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if (ity[u] == ytmp && itx[u] < xtmp) addme = 0;
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}
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}
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if (need_ic) {
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int no_special;
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ominimum_image_check(no_special, delx, dely, delz);
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if (no_special)
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j = -j - 1;
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}
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if (addme)
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neighptr[n++] = j;
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}
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} // if FULL==0
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// ---------------------- Loop over other bins
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int n2, *neighptr2;
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if (THREE) {
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n = pack_offset;
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n2 = pack_offset + maxnbors;
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neighptr2 = neighptr;
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}
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#if defined(LMP_SIMD_COMPILER)
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#pragma vector aligned
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#pragma ivdep
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#endif
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for (int u = 0; u < ncount; u++) {
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int addme = 1;
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int j = tj[u];
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if (FULL)
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if (i == j) addme = 0;
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// Cutoff Check
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const flt_t delx = xtmp - tx[u];
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const flt_t dely = ytmp - ty[u];
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const flt_t delz = ztmp - tz[u];
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const int jtype = tjtype[u];
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const flt_t rsq = delx * delx + dely * dely + delz * delz;
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if (rsq > cutneighsq[ioffset + jtype]) addme = 0;
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// Triclinic
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if (TRI) {
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if (tz[u] < ztmp) addme = 0;
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if (tz[u] == ztmp) {
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if (ty[u] < ytmp) addme = 0;
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if (ty[u] == ytmp) {
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if (tx[u] < xtmp) addme = 0;
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if (tx[u] == xtmp && j <= i) addme = 0;
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}
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}
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}
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// offload ghost check
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#ifdef _LMP_INTEL_OFFLOAD
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if (offload_noghost) {
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if (j < nlocal) {
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if (i < offload_end) addme = 0;
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} else if (offload) addme = 0;
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}
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#endif
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if (need_ic) {
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int no_special;
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ominimum_image_check(no_special, delx, dely, delz);
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if (no_special)
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j = -j - 1;
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}
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if (THREE) {
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const int jtag = ttag[u];
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int flist = 0;
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if (itag > jtag) {
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if (((itag+jtag) & 1) == 0) flist = 1;
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} else if (itag < jtag) {
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if (((itag+jtag) & 1) == 1) flist = 1;
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} else {
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if (tz[u] < ztmp) flist = 1;
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else if (tz[u] == ztmp && ty[u] < ytmp) flist = 1;
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else if (tz[u] == ztmp && ty[u] == ytmp && tx[u] < xtmp)
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flist = 1;
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}
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if (addme) {
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if (flist)
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neighptr2[n2++] = j;
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else
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neighptr[n++] = j;
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}
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} else {
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if (addme)
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neighptr[n++] = j;
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}
|
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} // for u
|
|
|
|
#ifndef _LMP_INTEL_OFFLOAD
|
|
if (exclude) {
|
|
int alln = n;
|
|
if (THREE) n = pack_offset;
|
|
else n = 0;
|
|
for (int u = pack_offset; u < alln; u++) {
|
|
const int j = neighptr[u];
|
|
int pj = j;
|
|
if (need_ic)
|
|
if (pj < 0) pj = -j - 1;
|
|
const int jtype = x[pj].w;
|
|
if (exclusion(i,pj,itype,jtype,mask,molecule)) continue;
|
|
neighptr[n++] = j;
|
|
}
|
|
if (THREE) {
|
|
alln = n2;
|
|
n2 = pack_offset + maxnbors;
|
|
for (int u = pack_offset + maxnbors; u < alln; u++) {
|
|
const int j = neighptr[u];
|
|
int pj = j;
|
|
if (need_ic)
|
|
if (pj < 0) pj = -j - 1;
|
|
const int jtype = x[pj].w;
|
|
if (exclusion(i,pj,itype,jtype,mask,molecule)) continue;
|
|
neighptr[n2++] = j;
|
|
}
|
|
}
|
|
}
|
|
#endif
|
|
int ns;
|
|
if (THREE) {
|
|
int alln = n;
|
|
ns = n - pack_offset;
|
|
atombin[i] = ns;
|
|
n = lane;
|
|
for (int u = pack_offset; u < alln; u++) {
|
|
neighptr[n] = neighptr[u];
|
|
n += pack_width;
|
|
}
|
|
ns += n2 - pack_offset - maxnbors;
|
|
for (int u = pack_offset + maxnbors; u < n2; u++) {
|
|
neighptr[n] = neighptr[u];
|
|
n += pack_width;
|
|
}
|
|
if (ns > maxnbors) *overflow = 1;
|
|
} else
|
|
if (n > maxnbors) *overflow = 1;
|
|
|
|
ilist[i] = i;
|
|
cnumneigh[i] = ct;
|
|
if (THREE) {
|
|
cnumneigh[i] += lane;
|
|
numneigh[i] = ns;
|
|
} else {
|
|
int edge = n & (pad_width - 1);
|
|
if (edge) {
|
|
const int pad_end = n + (pad_width - edge);
|
|
#if defined(LMP_SIMD_COMPILER)
|
|
#pragma vector aligned
|
|
#pragma loop_count min=1, max=INTEL_COMPILE_WIDTH-1, \
|
|
avg=INTEL_COMPILE_WIDTH/2
|
|
#endif
|
|
for ( ; n < pad_end; n++)
|
|
neighptr[n] = e_nall;
|
|
}
|
|
numneigh[i] = n;
|
|
}
|
|
|
|
if (THREE) {
|
|
if (ns > max_chunk) max_chunk = ns;
|
|
lane++;
|
|
if (lane == pack_width) {
|
|
ct += max_chunk * pack_width;
|
|
const int alignb = (INTEL_DATA_ALIGN / sizeof(int));
|
|
const int edge = ct & (alignb - 1);
|
|
if (edge) ct += alignb - edge;
|
|
neighptr = firstneigh + ct;
|
|
max_chunk = 0;
|
|
pack_offset = maxnbors * pack_width;
|
|
lane = 0;
|
|
if (ct + obound > list_size) {
|
|
if (i < ito - 1) {
|
|
*overflow = 1;
|
|
ct = (ifrom + tid * 2) * maxnbors;
|
|
}
|
|
}
|
|
}
|
|
} else {
|
|
ct += n;
|
|
const int alignb = (INTEL_DATA_ALIGN / sizeof(int));
|
|
const int edge = ct & (alignb - 1);
|
|
if (edge) ct += alignb - edge;
|
|
neighptr = firstneigh + ct;
|
|
if (ct + obound > list_size) {
|
|
if (i < ito - 1) {
|
|
*overflow = 1;
|
|
ct = (ifrom + tid * 2) * maxnbors;
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
if (*overflow == 1)
|
|
for (int i = ifrom; i < ito; i++)
|
|
numneigh[i] = 0;
|
|
|
|
#ifdef _LMP_INTEL_OFFLOAD
|
|
int vlmin = lmin, vlmax = lmax, vgmin = gmin, vgmax = gmax;
|
|
int ghost_offset = 0, nall_offset = e_nall;
|
|
if (separate_buffers) {
|
|
for (int i = ifrom; i < ito; ++i) {
|
|
int * _noalias jlist = firstneigh + cnumneigh[i];
|
|
const int jnum = numneigh[i];
|
|
#if __INTEL_COMPILER+0 > 1499
|
|
#pragma vector aligned
|
|
#pragma simd reduction(max:vlmax,vgmax) reduction(min:vlmin, vgmin)
|
|
#endif
|
|
for (int jj = 0; jj < jnum; jj++) {
|
|
int j = jlist[jj];
|
|
if (need_ic && j < 0) j = -j - 1;
|
|
if (j < nlocal) {
|
|
if (j < vlmin) vlmin = j;
|
|
if (j > vlmax) vlmax = j;
|
|
} else {
|
|
if (j < vgmin) vgmin = j;
|
|
if (j > vgmax) vgmax = j;
|
|
}
|
|
}
|
|
}
|
|
lmin = MIN(lmin,vlmin);
|
|
gmin = MIN(gmin,vgmin);
|
|
lmax = MAX(lmax,vlmax);
|
|
gmax = MAX(gmax,vgmax);
|
|
|
|
#if defined(_OPENMP)
|
|
#pragma omp critical
|
|
#endif
|
|
{
|
|
if (lmin < overflow[LMP_LOCAL_MIN]) overflow[LMP_LOCAL_MIN] = lmin;
|
|
if (lmax > overflow[LMP_LOCAL_MAX]) overflow[LMP_LOCAL_MAX] = lmax;
|
|
if (gmin < overflow[LMP_GHOST_MIN]) overflow[LMP_GHOST_MIN] = gmin;
|
|
if (gmax > overflow[LMP_GHOST_MAX]) overflow[LMP_GHOST_MAX] = gmax;
|
|
}
|
|
#pragma omp barrier
|
|
|
|
int nghost = overflow[LMP_GHOST_MAX] + 1 - overflow[LMP_GHOST_MIN];
|
|
if (nghost < 0) nghost = 0;
|
|
if (offload) {
|
|
ghost_offset = overflow[LMP_GHOST_MIN] - overflow[LMP_LOCAL_MAX] - 1;
|
|
nall_offset = overflow[LMP_LOCAL_MAX] + 1 + nghost;
|
|
} else {
|
|
ghost_offset = overflow[LMP_GHOST_MIN] - nlocal;
|
|
nall_offset = nlocal + nghost;
|
|
}
|
|
} // if separate_buffers
|
|
#endif
|
|
|
|
if (molecular) {
|
|
for (int i = ifrom; i < ito; ++i) {
|
|
int * _noalias jlist = firstneigh + cnumneigh[i];
|
|
const int jnum = numneigh[i];
|
|
|
|
if (THREE) {
|
|
const int trip = jnum * pack_width;
|
|
for (int jj = 0; jj < trip; jj+=pack_width) {
|
|
const int j = jlist[jj];
|
|
if (need_ic && j < 0) {
|
|
which = 0;
|
|
jlist[jj] = -j - 1;
|
|
} else
|
|
ofind_special(which, special, nspecial, i, tag[j]);
|
|
#ifdef _LMP_INTEL_OFFLOAD
|
|
if (j >= nlocal) {
|
|
if (j == e_nall)
|
|
jlist[jj] = nall_offset;
|
|
else if (which)
|
|
jlist[jj] = (j-ghost_offset) ^ (which << SBBITS);
|
|
else jlist[jj]-=ghost_offset;
|
|
} else
|
|
#endif
|
|
if (which) jlist[jj] = j ^ (which << SBBITS);
|
|
}
|
|
} else {
|
|
#if defined(LMP_SIMD_COMPILER)
|
|
#pragma vector aligned
|
|
#pragma simd
|
|
#endif
|
|
for (int jj = 0; jj < jnum; jj++) {
|
|
const int j = jlist[jj];
|
|
if (need_ic && j < 0) {
|
|
which = 0;
|
|
jlist[jj] = -j - 1;
|
|
} else
|
|
ofind_special(which, special, nspecial, i, tag[j]);
|
|
#ifdef _LMP_INTEL_OFFLOAD
|
|
if (j >= nlocal) {
|
|
if (j == e_nall)
|
|
jlist[jj] = nall_offset;
|
|
else if (which)
|
|
jlist[jj] = (j-ghost_offset) ^ (which << SBBITS);
|
|
else jlist[jj]-=ghost_offset;
|
|
} else
|
|
#endif
|
|
if (which) jlist[jj] = j ^ (which << SBBITS);
|
|
}
|
|
}
|
|
} // for i
|
|
} // if molecular
|
|
#ifdef _LMP_INTEL_OFFLOAD
|
|
else if (separate_buffers) {
|
|
for (int i = ifrom; i < ito; ++i) {
|
|
int * _noalias jlist = firstneigh + cnumneigh[i];
|
|
const int jnum = numneigh[i];
|
|
int jj = 0;
|
|
#pragma vector aligned
|
|
#pragma simd
|
|
for (jj = 0; jj < jnum; jj++) {
|
|
if (jlist[jj] >= nlocal) {
|
|
if (jlist[jj] == e_nall) jlist[jj] = nall_offset;
|
|
else jlist[jj] -= ghost_offset;
|
|
}
|
|
}
|
|
}
|
|
}
|
|
#endif
|
|
} // end omp
|
|
#if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
|
|
*timer_compute = MIC_Wtime() - *timer_compute;
|
|
#endif
|
|
} // end offload
|
|
|
|
#ifdef _LMP_INTEL_OFFLOAD
|
|
if (offload) {
|
|
_fix->stop_watch(TIME_OFFLOAD_LATENCY);
|
|
_fix->start_watch(TIME_HOST_NEIGHBOR);
|
|
for (int n = 0; n < aend; n++) {
|
|
ilist[n] = n;
|
|
numneigh[n] = 0;
|
|
}
|
|
} else {
|
|
for (int i = astart; i < aend; i++)
|
|
list->firstneigh[i] = firstneigh + cnumneigh[i];
|
|
if (separate_buffers) {
|
|
_fix->start_watch(TIME_PACK);
|
|
_fix->set_neighbor_host_sizes();
|
|
buffers->pack_sep_from_single(_fix->host_min_local(),
|
|
_fix->host_used_local(),
|
|
_fix->host_min_ghost(),
|
|
_fix->host_used_ghost());
|
|
_fix->stop_watch(TIME_PACK);
|
|
}
|
|
}
|
|
#else
|
|
#pragma vector aligned
|
|
#pragma simd
|
|
for (int i = astart; i < aend; i++)
|
|
list->firstneigh[i] = firstneigh + cnumneigh[i];
|
|
#endif
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
#ifdef _LMP_INTEL_OFFLOAD
|
|
void NPairIntel::grow_stencil()
|
|
{
|
|
if (_off_map_stencil != stencil) {
|
|
if (_off_map_stencil) {
|
|
const int * stencil = _off_map_stencil;
|
|
#pragma offload_transfer target(mic:_cop) \
|
|
nocopy(stencil:alloc_if(0) free_if(1))
|
|
}
|
|
_off_map_stencil = stencil;
|
|
const int * stencil = _off_map_stencil;
|
|
const int maxstencil = ns->get_maxstencil();
|
|
#pragma offload_transfer target(mic:_cop) \
|
|
in(stencil:length(maxstencil) alloc_if(1) free_if(0))
|
|
}
|
|
}
|
|
#endif
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
// ---- Half, no IC
|
|
|
|
template void NPairIntel::bin_newton<float, float, 0, 0, 0, 0, 0>
|
|
(const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<float, double, 0, 0, 0, 0, 0>
|
|
(const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<double, double, 0, 0, 0, 0, 0>
|
|
(const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
|
|
const int);
|
|
|
|
// ---- Half, IC
|
|
|
|
template void NPairIntel::bin_newton<float, float, 0, 1, 0, 0, 0>
|
|
(const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<float, double, 0, 1, 0, 0, 0>
|
|
(const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<double, double, 0, 1, 0, 0, 0>
|
|
(const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
|
|
const int);
|
|
|
|
// ---- Tri, no IC
|
|
|
|
template void NPairIntel::bin_newton<float, float, 0, 0, 0, 1, 0>
|
|
(const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<float, double, 0, 0, 0, 1, 0>
|
|
(const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<double, double, 0, 0, 0, 1, 0>
|
|
(const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
|
|
const int);
|
|
|
|
// ---- Tri, IC
|
|
|
|
template void NPairIntel::bin_newton<float, float, 0, 1, 0, 1, 0>
|
|
(const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<float, double, 0, 1, 0, 1, 0>
|
|
(const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<double, double, 0, 1, 0, 1, 0>
|
|
(const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
|
|
const int);
|
|
|
|
// ---- Full, no IC
|
|
|
|
template void NPairIntel::bin_newton<float, float, 0, 0, 1, 0, 0>
|
|
(const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<float, double, 0, 0, 1, 0, 0>
|
|
(const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<double, double, 0, 0, 1, 0, 0>
|
|
(const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
|
|
const int);
|
|
|
|
// ---- Full, IC
|
|
|
|
template void NPairIntel::bin_newton<float, float, 0, 1, 1, 0, 0>
|
|
(const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<float, double, 0, 1, 1, 0, 0>
|
|
(const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<double, double, 0, 1, 1, 0, 0>
|
|
(const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
|
|
const int);
|
|
|
|
// ---- 3-body, no IC
|
|
|
|
template void NPairIntel::bin_newton<float, float, 0, 0, 1, 0, 1>
|
|
(const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<float, double, 0, 0, 1, 0, 1>
|
|
(const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<double, double, 0, 0, 1, 0, 1>
|
|
(const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
|
|
const int);
|
|
|
|
// ---- 3-body, IC
|
|
|
|
template void NPairIntel::bin_newton<float, float, 0, 1, 1, 0, 1>
|
|
(const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<float, double, 0, 1, 1, 0, 1>
|
|
(const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<double, double, 0, 1, 1, 0, 1>
|
|
(const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
|
|
const int);
|
|
|
|
#ifdef _LMP_INTEL_OFFLOAD
|
|
|
|
// ---- Half, no IC, no ghost
|
|
|
|
template void NPairIntel::bin_newton<float, float, 1, 0, 0, 0, 0>
|
|
(const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<float, double, 1, 0, 0, 0, 0>
|
|
(const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<double, double, 1, 0, 0, 0, 0>
|
|
(const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
|
|
const int);
|
|
|
|
// ---- Half, IC, no ghost
|
|
|
|
template void NPairIntel::bin_newton<float, float, 1, 1, 0, 0, 0>
|
|
(const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<float, double, 1, 1, 0, 0, 0>
|
|
(const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<double, double, 1, 1, 0, 0, 0>
|
|
(const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
|
|
const int);
|
|
|
|
// ---- Tri, no IC, no ghost
|
|
|
|
template void NPairIntel::bin_newton<float, float, 1, 0, 0, 1, 0>
|
|
(const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<float, double, 1, 0, 0, 1, 0>
|
|
(const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<double, double, 1, 0, 0, 1, 0>
|
|
(const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
|
|
const int);
|
|
|
|
// ---- Tri, IC, no ghost
|
|
|
|
template void NPairIntel::bin_newton<float, float, 1, 1, 0, 1, 0>
|
|
(const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<float, double, 1, 1, 0, 1, 0>
|
|
(const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<double, double, 1, 1, 0, 1, 0>
|
|
(const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
|
|
const int);
|
|
|
|
// ---- Full, no IC, no ghost
|
|
|
|
template void NPairIntel::bin_newton<float, float, 1, 0, 1, 0, 0>
|
|
(const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<float, double, 1, 0, 1, 0, 0>
|
|
(const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
|
|
const int);
|
|
template void NPairIntel::bin_newton<double, double, 1, 0, 1, 0, 0>
|
|
(const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
|
|
const int);
|
|
|
|
// ---- Full, IC, no ghost
|
|
|
|
template void NPairIntel::bin_newton<float, float, 1, 1, 1, 0, 0>
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(const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
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const int);
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template void NPairIntel::bin_newton<float, double, 1, 1, 1, 0, 0>
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(const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
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const int);
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template void NPairIntel::bin_newton<double, double, 1, 1, 1, 0, 0>
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(const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
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const int);
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// ---- 3-body, no IC, no ghost
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template void NPairIntel::bin_newton<float, float, 1, 0, 1, 0, 1>
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(const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
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const int);
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template void NPairIntel::bin_newton<float, double, 1, 0, 1, 0, 1>
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(const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
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const int);
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template void NPairIntel::bin_newton<double, double, 1, 0, 1, 0, 1>
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(const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
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const int);
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// ---- 3-body, IC, no ghost
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template void NPairIntel::bin_newton<float, float, 1, 1, 1, 0, 1>
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(const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
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const int);
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template void NPairIntel::bin_newton<float, double, 1, 1, 1, 0, 1>
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(const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
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const int);
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template void NPairIntel::bin_newton<double, double, 1, 1, 1, 0, 1>
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(const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
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const int);
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#endif
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