npair_intel.cpp
281b1dc37571lammm-devel

npair_intel.cpp
View Options

			/* ----------------------------------------------------------------------
			LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
			http://lammps.sandia.gov, Sandia National Laboratories
			Steve Plimpton, sjplimp@sandia.gov

			Copyright (2003) Sandia Corporation. Under the terms of Contract
			DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
			certain rights in this software. 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 "npair_intel.h"
			#include "nstencil.h"

			using namespace LAMMPS_NS;

			/* ---------------------------------------------------------------------- */

			NPairIntel::NPairIntel(LAMMPS *lmp) : NPair(lmp) {
			int ifix = modify->find_fix("package_intel");
			if (ifix < 0)
			error->all(FLERR,
			"The 'package intel' command is required for /intel styles");
			_fix = static_cast<FixIntel *>(modify->fix[ifix]);
			#ifdef _LMP_INTEL_OFFLOAD
			_cop = _fix->coprocessor_number();
			_off_map_stencil = 0;
			#endif
			}

			/* ---------------------------------------------------------------------- */

			NPairIntel::~NPairIntel() {
			#ifdef _LMP_INTEL_OFFLOAD
			if (_off_map_stencil) {
			const int * stencil = this->stencil;
			#pragma offload_transfer target(mic:_cop) \
			nocopy(stencil:alloc_if(0) free_if(1))
			}
			#endif
			}

			/* ---------------------------------------------------------------------- */

			template <class flt_t, class acc_t, int offload_noghost, int need_ic,
			int FULL, int TRI, int THREE>
			void NPairIntel::bin_newton(const int offload, NeighList *list,
			IntelBuffers<flt_t,acc_t> *buffers,
			const int astart, const int aend,
			const int offload_end) {

			if (aend-astart == 0) return;

			const int nall = atom->nlocal + atom->nghost;
			int pad = 1;
			int nall_t = nall;

			#ifdef _LMP_INTEL_OFFLOAD
			if (offload_noghost && offload) nall_t = atom->nlocal;
			if (THREE == 0 && offload) {
			if (INTEL_MIC_NBOR_PAD > 1)
			pad = INTEL_MIC_NBOR_PAD * sizeof(float) / sizeof(flt_t);
			} else
			#endif
			if (THREE == 0 && INTEL_NBOR_PAD > 1)
			pad = INTEL_NBOR_PAD * sizeof(float) / sizeof(flt_t);
			const int pad_width = pad;
			const int pack_width = _fix->nbor_pack_width();

			const ATOM_T * _noalias const x = buffers->get_x();
			int * _noalias const firstneigh = buffers->firstneigh(list);
			const int e_nall = nall_t;

			const int molecular = atom->molecular;
			int *ns = NULL;
			tagint *s = NULL;
			int tag_size = 0, special_size;
			if (buffers->need_tag()) tag_size = e_nall;
			if (molecular) {
			s = atom->special[0];
			ns = atom->nspecial[0];
			special_size = aend;
			} else {
			s = &buffers->_special_holder;
			ns = &buffers->_nspecial_holder;
			special_size = 0;
			}
			const tagint * _noalias const special = s;
			const int * _noalias const nspecial = ns;
			const int maxspecial = atom->maxspecial;
			const tagint * _noalias const tag = atom->tag;

			int * _noalias const ilist = list->ilist;
			int * _noalias numneigh = list->numneigh;
			int * _noalias const cnumneigh = buffers->cnumneigh(list);
			const int nstencil = this->nstencil;
			const int * _noalias const stencil = this->stencil;
			const flt_t * _noalias const cutneighsq = buffers->get_cutneighsq()[0];
			const int ntypes = atom->ntypes + 1;
			const int nlocal = atom->nlocal;

			#ifndef _LMP_INTEL_OFFLOAD
			int * const mask = atom->mask;
			tagint * const molecule = atom->molecule;
			#endif

			int tnum;
			int *overflow;
			double *timer_compute;
			#ifdef _LMP_INTEL_OFFLOAD
			if (offload) {
			timer_compute = _fix->off_watch_neighbor();
			tnum = buffers->get_off_threads();
			overflow = _fix->get_off_overflow_flag();
			_fix->stop_watch(TIME_HOST_NEIGHBOR);
			_fix->start_watch(TIME_OFFLOAD_LATENCY);
			} else
			#endif
			{
			tnum = comm->nthreads;
			overflow = _fix->get_overflow_flag();
			}
			const int nthreads = tnum;
			const int maxnbors = buffers->get_max_nbors();
			int * _noalias const atombin = buffers->get_atombin();
			const int * _noalias const binpacked = buffers->get_binpacked();

			const int xperiodic = domain->xperiodic;
			const int yperiodic = domain->yperiodic;
			const int zperiodic = domain->zperiodic;
			const flt_t xprd_half = domain->xprd_half;
			const flt_t yprd_half = domain->yprd_half;
			const flt_t zprd_half = domain->zprd_half;

			flt_t * _noalias const ncachex = buffers->get_ncachex();
			flt_t * _noalias const ncachey = buffers->get_ncachey();
			flt_t * _noalias const ncachez = buffers->get_ncachez();
			int * _noalias const ncachej = buffers->get_ncachej();
			int * _noalias const ncachejtype = buffers->get_ncachejtype();
			int * _noalias const ncachetag = buffers->get_ncachetag();
			const int ncache_stride = buffers->ncache_stride();

			#ifdef _LMP_INTEL_OFFLOAD
			const int * _noalias const binhead = this->binhead;
			const int * _noalias const bins = this->bins;
			const int cop = _fix->coprocessor_number();
			const int separate_buffers = _fix->separate_buffers();
			#pragma offload target(mic:cop) if(offload) \
			in(x:length(e_nall+1) alloc_if(0) free_if(0)) \
			in(tag:length(tag_size) alloc_if(0) free_if(0)) \
			in(special:length(special_size*maxspecial) alloc_if(0) free_if(0)) \
			in(nspecial:length(special_size*3) alloc_if(0) free_if(0)) \
			in(bins,binpacked:length(nall) alloc_if(0) free_if(0)) \
			in(binhead:length(mbins+1) alloc_if(0) free_if(0)) \
			in(cutneighsq:length(0) alloc_if(0) free_if(0)) \
			in(firstneigh:length(0) alloc_if(0) free_if(0)) \
			in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
			out(numneigh:length(0) alloc_if(0) free_if(0)) \
			in(ilist:length(0) alloc_if(0) free_if(0)) \
			in(atombin:length(aend) alloc_if(0) free_if(0)) \
			in(stencil:length(nstencil) alloc_if(0) free_if(0)) \
			in(ncachex,ncachey,ncachez,ncachej:length(0) alloc_if(0) free_if(0)) \
			in(ncachejtype,ncachetag:length(0) alloc_if(0) free_if(0)) \
			in(ncache_stride,maxnbors,nthreads,maxspecial,nstencil,e_nall,offload) \
			in(pad_width,offload_end,separate_buffers,astart,aend,nlocal,molecular) \
			in(ntypes,xperiodic,yperiodic,zperiodic,xprd_half,yprd_half,zprd_half) \
			in(pack_width) \
			out(overflow:length(5) alloc_if(0) free_if(0)) \
			out(timer_compute:length(1) alloc_if(0) free_if(0)) \
			signal(tag)
			#endif
			{
			#if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
			*timer_compute = MIC_Wtime();
			#endif

			#ifdef _LMP_INTEL_OFFLOAD
			overflow[LMP_LOCAL_MIN] = astart;
			overflow[LMP_LOCAL_MAX] = aend - 1;
			overflow[LMP_GHOST_MIN] = e_nall;
			overflow[LMP_GHOST_MAX] = -1;
			#endif

			int nstencilp = 0;
			int binstart[INTEL_MAX_STENCIL], binend[INTEL_MAX_STENCIL];
			for (int k = 0; k < nstencil; k++) {
			binstart[nstencilp] = stencil[k];
			int end = stencil[k] + 1;
			for (int kk = k + 1; kk < nstencil; kk++) {
			if (stencil[kk-1]+1 == stencil[kk]) {
			end++;
			k++;
			} else break;
			}
			binend[nstencilp] = end;
			nstencilp++;
			}

			#if defined(_OPENMP)
			#pragma omp parallel default(none) \
			shared(numneigh, overflow, nstencilp, binstart, binend)
			#endif
			{
			#ifdef _LMP_INTEL_OFFLOAD
			int lmin = e_nall, lmax = -1, gmin = e_nall, gmax = -1;
			#endif

			const int num = aend - astart;
			int tid, ifrom, ito;

			if (THREE) {
			IP_PRE_omp_range_id_vec(ifrom, ito, tid, num, nthreads, pack_width);
			} else {
			IP_PRE_omp_range_id(ifrom, ito, tid, num, nthreads);
			}
			ifrom += astart;
			ito += astart;
			int e_ito = ito;
			if (THREE && ito == num) {
			int imod = ito & (pack_width - 1);
			if (imod) e_ito += pack_width - imod;
			}
			const int list_size = (e_ito + tid * 2 + 2) * maxnbors;

			int which;

			int pack_offset = maxnbors;
			if (THREE) pack_offset *= pack_width;
			int ct = (ifrom + tid * 2) * maxnbors;
			int *neighptr = firstneigh + ct;
			const int obound = pack_offset + maxnbors * 2;

			const int toffs = tid * ncache_stride;
			flt_t * _noalias const tx = ncachex + toffs;
			flt_t * _noalias const ty = ncachey + toffs;
			flt_t * _noalias const tz = ncachez + toffs;
			int * _noalias const tj = ncachej + toffs;
			int * _noalias const tjtype = ncachejtype + toffs;
			int * _noalias const ttag = ncachetag + toffs;

			flt_t * _noalias itx;
			flt_t * _noalias ity;
			flt_t * _noalias itz;
			int * _noalias itj;
			int * _noalias itjtype;

			// loop over all atoms in other bins in stencil, store every pair
			int istart, icount, ncount, oldbin = -9999999, lane, max_chunk;
			if (THREE) {
			lane = 0;
			max_chunk = 0;
			}
			for (int i = ifrom; i < ito; i++) {
			const flt_t xtmp = x[i].x;
			const flt_t ytmp = x[i].y;
			const flt_t ztmp = x[i].z;
			const int itype = x[i].w;
			tagint itag;
			if (THREE) itag = tag[i];
			const int ioffset = ntypes * itype;

			const int ibin = atombin[i];
			if (ibin != oldbin) {
			oldbin = ibin;
			ncount = 0;
			for (int k = 0; k < nstencilp; k++) {
			const int bstart = binhead[ibin + binstart[k]];
			const int bend = binhead[ibin + binend[k]];
			#if defined(LMP_SIMD_COMPILER)
			#pragma simd
			#endif
			for (int jj = bstart; jj < bend; jj++)
			tj[ncount++] = binpacked[jj];
			}
			#if defined(LMP_SIMD_COMPILER)
			#pragma vector aligned
			#pragma simd
			#endif
			for (int u = 0; u < ncount; u++) {
			const int j = tj[u];
			tx[u] = x[j].x;
			ty[u] = x[j].y;
			tz[u] = x[j].z;
			tjtype[u] = x[j].w;
			if (THREE) ttag[u] = tag[j];
			}

			if (FULL == 0 \|\| TRI == 1) {
			icount = 0;
			istart = ncount;
			const int alignb = INTEL_DATA_ALIGN / sizeof(int);
			int nedge = istart & (alignb - 1);
			if (nedge) istart + (alignb - nedge);
			itx = tx + istart;
			ity = ty + istart;
			itz = tz + istart;
			itj = tj + istart;
			itjtype = tjtype + istart;

			const int bstart = binhead[ibin];
			const int bend = binhead[ibin + 1];
			#if defined(LMP_SIMD_COMPILER)
			#pragma simd
			#endif
			for (int jj = bstart; jj < bend; jj++) {
			const int j = binpacked[jj];
			itj[icount] = j;
			itx[icount] = x[j].x;
			ity[icount] = x[j].y;
			itz[icount] = x[j].z;
			itjtype[icount] = x[j].w;
			icount++;
			}
			if (icount + istart > obound) *overflow = 1;
			} else
			if (ncount > obound) *overflow = 1;
			}

			// ---------------------- Loop over i bin

			int n = 0;
			if (FULL == 0 \|\| TRI == 1) {
			#if defined(LMP_SIMD_COMPILER)
			#pragma vector aligned
			#pragma ivdep
			#endif
			for (int u = 0; u < icount; u++) {
			int addme = 1;
			int j = itj[u];

			// Cutoff Check
			const flt_t delx = xtmp - itx[u];
			const flt_t dely = ytmp - ity[u];
			const flt_t delz = ztmp - itz[u];
			const int jtype = itjtype[u];
			const flt_t rsq = delx * delx + dely * dely + delz * delz;
			if (rsq > cutneighsq[ioffset + jtype]) addme = 0;

			// i bin (half) check and offload ghost check
			if (j < nlocal) {
			const int ijmod = (i + j) & 1;
			if (i > j) {
			if (ijmod == 0) addme = 0;
			} else if (i < j) {
			if (ijmod == 1) addme = 0;
			} else
			addme = 0;
			#ifdef _LMP_INTEL_OFFLOAD
			if (offload_noghost && i < offload_end) addme = 0;
			#endif
			} else {
			#ifdef _LMP_INTEL_OFFLOAD
			if (offload_noghost && offload) addme = 0;
			#endif
			if (itz[u] < ztmp) addme = 0;
			if (itz[u] == ztmp) {
			if (ity[u] < ytmp) addme = 0;
			if (ity[u] == ytmp && itx[u] < xtmp) addme = 0;
			}
			}

			if (need_ic) {
			int no_special;
			ominimum_image_check(no_special, delx, dely, delz);
			if (no_special)
			j = -j - 1;
			}

			if (addme)
			neighptr[n++] = j;
			}
			} // if FULL==0

			// ---------------------- Loop over other bins

			int n2, *neighptr2;
			if (THREE) {
			n = pack_offset;
			n2 = pack_offset + maxnbors;
			neighptr2 = neighptr;
			}
			#if defined(LMP_SIMD_COMPILER)
			#pragma vector aligned
			#pragma ivdep
			#endif
			for (int u = 0; u < ncount; u++) {
			int addme = 1;
			int j = tj[u];

			if (FULL)
			if (i == j) addme = 0;

			// Cutoff Check
			const flt_t delx = xtmp - tx[u];
			const flt_t dely = ytmp - ty[u];
			const flt_t delz = ztmp - tz[u];
			const int jtype = tjtype[u];
			const flt_t rsq = delx * delx + dely * dely + delz * delz;
			if (rsq > cutneighsq[ioffset + jtype]) addme = 0;

			// Triclinic
			if (TRI) {
			if (tz[u] < ztmp) addme = 0;
			if (tz[u] == ztmp) {
			if (ty[u] < ytmp) addme = 0;
			if (ty[u] == ytmp) {
			if (tx[u] < xtmp) addme = 0;
			if (tx[u] == xtmp && j <= i) addme = 0;
			}
			}
			}

			// offload ghost check
			#ifdef _LMP_INTEL_OFFLOAD
			if (offload_noghost) {
			if (j < nlocal) {
			if (i < offload_end) addme = 0;
			} else if (offload) addme = 0;
			}
			#endif

			if (need_ic) {
			int no_special;
			ominimum_image_check(no_special, delx, dely, delz);
			if (no_special)
			j = -j - 1;
			}

			if (THREE) {
			const int jtag = ttag[u];
			int flist = 0;
			if (itag > jtag) {
			if (((itag+jtag) & 1) == 0) flist = 1;
			} else if (itag < jtag) {
			if (((itag+jtag) & 1) == 1) flist = 1;
			} else {
			if (tz[u] < ztmp) flist = 1;
			else if (tz[u] == ztmp && ty[u] < ytmp) flist = 1;
			else if (tz[u] == ztmp && ty[u] == ytmp && tx[u] < xtmp)
			flist = 1;
			}
			if (addme) {
			if (flist)
			neighptr2[n2++] = j;
			else
			neighptr[n++] = j;
			}
			} else {
			if (addme)
			neighptr[n++] = j;
			}
			} // 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>
			(const int, NeighList , IntelBuffers<float,float> , const int, const int,
			const int);
			template void NPairIntel::bin_newton<float, double, 1, 1, 1, 0, 0>
			(const int, NeighList , IntelBuffers<float,double> , const int, const int,
			const int);
			template void NPairIntel::bin_newton<double, double, 1, 1, 1, 0, 0>
			(const int, NeighList , IntelBuffers<double,double> , const int, const int,
			const int);

			// ---- 3-body, no IC, no ghost

			template void NPairIntel::bin_newton<float, float, 1, 0, 1, 0, 1>
			(const int, NeighList , IntelBuffers<float,float> , const int, const int,
			const int);
			template void NPairIntel::bin_newton<float, double, 1, 0, 1, 0, 1>
			(const int, NeighList , IntelBuffers<float,double> , const int, const int,
			const int);
			template void NPairIntel::bin_newton<double, double, 1, 0, 1, 0, 1>
			(const int, NeighList , IntelBuffers<double,double> , const int, const int,
			const int);

			// ---- 3-body, IC, no ghost

			template void NPairIntel::bin_newton<float, float, 1, 1, 1, 0, 1>
			(const int, NeighList , IntelBuffers<float,float> , const int, const int,
			const int);
			template void NPairIntel::bin_newton<float, double, 1, 1, 1, 0, 1>
			(const int, NeighList , IntelBuffers<float,double> , const int, const int,
			const int);
			template void NPairIntel::bin_newton<double, double, 1, 1, 1, 0, 1>
			(const int, NeighList , IntelBuffers<double,double> , const int, const int,
			const int);

			#endif

lammps/src/USER-INTEL/npair_intel.cpp281b1dc37571lammm-devel

npair_intel.cppView Options

lammps/src/USER-INTEL/npair_intel.cpp
281b1dc37571lammm-devel

npair_intel.cpp
View Options