neigh_half_bin_intel.cpp
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Created: Sun, May 26, 17:50

neigh_half_bin_intel.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

	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 "neighbor.h"
	#include "neigh_list.h"
	#include "atom.h"
	#include "comm.h"
	#include "group.h"
	#include "fix_intel.h"

	#if defined(_OPENMP)
	#include <omp.h>
	#endif

	using namespace LAMMPS_NS;

	#ifdef _LMP_INTEL_OFFLOAD
	#pragma offload_attribute(push,target(mic))
	#endif

	template <class flt_t>
	inline int mcoord2bin(const flt_t x0, const flt_t x1, const flt_t x2,
	const flt_t bboxlo0, const flt_t bboxlo1,
	const flt_t bboxlo2, const flt_t bboxhi0,
	const flt_t bboxhi1, const flt_t bboxhi2,
	const flt_t bininvx, const flt_t bininvy,
	const flt_t bininvz, const int nbinx, const int nbiny,
	const int nbinz, const int mbinx, const int mbiny,
	const int mbinz, const int mbinxlo, const int mbinylo,
	const int mbinzlo)
	{
	int ix, iy, iz;

	if (x0 >= bboxhi0)
	ix = static_cast<int> ((x0 - bboxhi0) * bininvx) + nbinx;
	else if (x0 >= bboxlo0) {
	ix = static_cast<int> ((x0 - bboxlo0) * bininvx);
	ix = MIN(ix, nbinx-1);
	} else
	ix = static_cast<int> ((x0 - bboxlo0) * bininvx) - 1;

	if (x1 >= bboxhi1)
	iy = static_cast<int> ((x1 - bboxhi1) * bininvy) + nbiny;
	else if (x1 >= bboxlo1) {
	iy = static_cast<int> ((x1 - bboxlo1) * bininvy);
	iy = MIN(iy, nbiny-1);
	} else
	iy = static_cast<int> ((x1 - bboxlo1) * bininvy) - 1;

	if (x2 >= bboxhi2)
	iz = static_cast<int> ((x2 - bboxhi2) * bininvz) + nbinz;
	else if (x2 >= bboxlo2) {
	iz = static_cast<int> ((x2 - bboxlo2) * bininvz);
	iz = MIN(iz, nbinz - 1);
	} else
	iz = static_cast<int> ((x2 - bboxlo2) * bininvz) - 1;

	return (iz - mbinzlo) * mbiny * mbinx + (iy - mbinylo) * mbinx +
	(ix - mbinxlo);
	}

	#define ofind_special(which, special, nspecial, i, tag, special_flag) \
	{ \
	which = 0; \
	const int n1 = nspecial[i * 3]; \
	const int n2 = nspecial[i * 3 + 1]; \
	const int n3 = nspecial[i * 3 + 2]; \
	const tagint sptr = special + i maxspecial; \
	for (int s = 0; s < n3; s++) { \
	if (sptr[s] == tag) { \
	if (s < n1) { \
	if (special_flag[1] == 0) which = -1; \
	else if (special_flag[1] == 1) which = 0; \
	else which = 1; \
	} else if (s < n2) { \
	if (special_flag[2] == 0) which = -1; \
	else if (special_flag[2] == 1) which = 0; \
	else which = 2; \
	} else { \
	if (special_flag[3] == 0) which = -1; \
	else if (special_flag[3] == 1) which = 0; \
	else which = 3; \
	} \
	} \
	} \
	}

	#ifdef _LMP_INTEL_OFFLOAD
	#pragma offload_attribute(pop)
	#endif

	template <class flt_t, class acc_t>
	void Neighbor::bin_atoms(void * xin) {
	const ATOM_T * _noalias const x = (const ATOM_T * _noalias const)xin;
	int nlocal = atom->nlocal;
	const int nall = nlocal + atom->nghost;

	const flt_t bininvx = this->bininvx;
	const flt_t bininvy = this->bininvy;
	const flt_t bininvz = this->bininvz;
	const flt_t bboxlo0 = this->bboxlo[0];
	const flt_t bboxlo1 = this->bboxlo[1];
	const flt_t bboxlo2 = this->bboxlo[2];
	const flt_t bboxhi0 = this->bboxhi[0];
	const flt_t bboxhi1 = this->bboxhi[1];
	const flt_t bboxhi2 = this->bboxhi[2];

	int i, ibin;

	for (i = 0; i < mbins; i++) binhead[i] = -1;

	int *mask = atom->mask;

	if (includegroup) {
	int bitmask = group->bitmask[includegroup];
	for (i = nall-1; i >= nlocal; i--) {
	if (mask[i] & bitmask) {
	ibin = mcoord2bin(x[i].x, x[i].y, x[i].z, bboxlo0, bboxlo1, bboxlo2,
	bboxhi0, bboxhi1, bboxhi2, bininvx, bininvy, bininvz, nbinx, nbiny,
	nbinz, mbinx, mbiny, mbinz, mbinxlo, mbinylo, mbinzlo);
	bins[i] = binhead[ibin];
	binhead[ibin] = i;
	}
	}
	for (i = atom->nfirst-1; i >= 0; i--) {
	ibin = mcoord2bin(x[i].x, x[i].y, x[i].z, bboxlo0, bboxlo1, bboxlo2,
	bboxhi0, bboxhi1, bboxhi2, bininvx, bininvy, bininvz, nbinx, nbiny,
	nbinz, mbinx, mbiny, mbinz, mbinxlo, mbinylo, mbinzlo);
	bins[i] = binhead[ibin];
	binhead[ibin] = i;
	}
	} else {
	for (i = nall-1; i >= 0; i--) {
	ibin = mcoord2bin(x[i].x, x[i].y, x[i].z, bboxlo0, bboxlo1, bboxlo2,
	bboxhi0, bboxhi1, bboxhi2, bininvx, bininvy, bininvz, nbinx, nbiny,
	nbinz, mbinx, mbiny, mbinz, mbinxlo, mbinylo, mbinzlo);
	bins[i] = binhead[ibin];
	binhead[ibin] = i;
	}
	}
	}

	/* ----------------------------------------------------------------------
	binned neighbor list construction with partial Newton's 3rd law
	each owned atom i checks own bin and other bins in stencil
	pair stored once if i,j are both owned and i < j
	pair stored by me if j is ghost (also stored by proc owning j)
	------------------------------------------------------------------------- */

	void Neighbor::half_bin_no_newton_intel(NeighList *list)
	{
	const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal;
	list->inum = nlocal;

	// Get fix for intel stuff
	FixIntel fix = static_cast<FixIntel >(fix_intel);

	const int off_end = fix->offload_end_neighbor();
	int host_start = off_end;;
	#ifdef _LMP_INTEL_OFFLOAD
	if (fix->full_host_list()) host_start = 0;
	if (exclude)
	error->all(FLERR, "Exclusion lists not yet supported for Intel offload");
	#endif

	if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
	hbnni<float,double>(1, list, fix->get_mixed_buffers(),
	0, off_end, fix);
	hbnni<float,double>(0, list, fix->get_mixed_buffers(),
	host_start, nlocal,fix);
	} else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
	hbnni<double,double>(1, list, fix->get_double_buffers(),
	0, off_end, fix);
	hbnni<double,double>(0, list, fix->get_double_buffers(),
	host_start, nlocal, fix);
	} else {
	hbnni<float,float>(1, list, fix->get_single_buffers(),
	0, off_end, fix);
	hbnni<float,float>(0, list, fix->get_single_buffers(),
	host_start, nlocal, fix);
	}
	}

	template <class flt_t, class acc_t>
	void Neighbor::hbnni(const int offload, NeighList list, void buffers_in,
	const int astart, const int aend, void *fix_in) {
	IntelBuffers<flt_t,acc_t> buffers = (IntelBuffers<flt_t,acc_t> )buffers_in;
	FixIntel fix = (FixIntel )fix_in;
	const int nall = atom->nlocal + atom->nghost;
	int pad = 1;

	if (offload) {
	fix->start_watch(TIME_PACK);
	buffers->grow(nall, atom->nlocal, comm->nthreads, aend);
	buffers->grow_nbor(list, atom->nlocal, aend);

	ATOM_T biga;
	biga.x = INTEL_BIGP;
	biga.y = INTEL_BIGP;
	biga.z = INTEL_BIGP;
	biga.w = 1;
	buffers->get_x()[nall] = biga;

	const int nthreads = comm->nthreads;
	#if defined(_OPENMP)
	#pragma omp parallel default(none) shared(buffers)
	#endif
	{
	int ifrom, ito, tid;
	IP_PRE_omp_range_id_align(ifrom, ito, tid, nall, nthreads,
	sizeof(ATOM_T));
	buffers->thr_pack(ifrom, ito, 0);
	}
	fix->stop_watch(TIME_PACK);

	fix->start_watch(TIME_HOST_NEIGHBOR);
	bin_atoms<flt_t,acc_t>(buffers->get_x());
	if (INTEL_MIC_NBOR_PAD > 1)
	pad = INTEL_MIC_NBOR_PAD * sizeof(float) / sizeof(flt_t);
	} else {
	fix->start_watch(TIME_HOST_NEIGHBOR);
	if (INTEL_NBOR_PAD > 1)
	pad = INTEL_NBOR_PAD * sizeof(float) / sizeof(flt_t);
	}
	const int pad_width = pad;

	if (aend-astart == 0) {
	fix->stop_watch(TIME_HOST_NEIGHBOR);
	return;
	}

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

	const int molecular = atom->molecular;
	int *ns = NULL;
	tagint *s = NULL;
	int tag_size, special_size;
	if (molecular) {
	s = atom->special[0];
	ns = atom->nspecial[0];
	tag_size = nall;
	special_size = aend;
	} else {
	s = &buffers->_special_holder;
	ns = &buffers->_nspecial_holder;
	tag_size = 0;
	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 = list->nstencil;
	const int * _noalias const stencil = list->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;
	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 {
	tnum = comm->nthreads;
	overflow = fix->get_overflow_flag();
	}
	const int nthreads = tnum;
	const int maxnbors = buffers->get_max_nbors();

	const flt_t bboxlo0 = this->bboxlo[0];
	const flt_t bboxlo1 = this->bboxlo[1];
	const flt_t bboxlo2 = this->bboxlo[2];
	const flt_t bboxhi0 = this->bboxhi[0];
	const flt_t bboxhi1 = this->bboxhi[1];
	const flt_t bboxhi2 = this->bboxhi[2];
	const flt_t bininvx = this->bininvx;
	const flt_t bininvy = this->bininvy;
	const flt_t bininvz = this->bininvz;

	// Make sure dummy coordinates to eliminate loop remainder not within cutoff
	{
	const flt_t dx = (INTEL_BIGP - bboxhi0);
	const flt_t dy = (INTEL_BIGP - bboxhi1);
	const flt_t dz = (INTEL_BIGP - bboxhi2);
	if (dx * dx + dy * dy + dz * dz < static_cast<flt_t>(cutneighmaxsq))
	error->one(FLERR,
	"Intel package expects no atoms within cutoff of {1e15,1e15,1e15}.");
	}

	#ifdef _LMP_INTEL_OFFLOAD
	const int * _noalias const binhead = this->binhead;
	const int * _noalias const special_flag = this->special_flag;
	const int nbinx = this->nbinx;
	const int nbiny = this->nbiny;
	const int nbinz = this->nbinz;
	const int mbinxlo = this->mbinxlo;
	const int mbinylo = this->mbinylo;
	const int mbinzlo = this->mbinzlo;
	const int mbinx = this->mbinx;
	const int mbiny = this->mbiny;
	const int mbinz = this->mbinz;
	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(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:length(nall) alloc_if(0) free_if(0)) \
	in(binhead:length(mbins) 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(stencil:length(nstencil) alloc_if(0) free_if(0)) \
	in(special_flag:length(0) alloc_if(0) free_if(0)) \
	in(maxnbors,nthreads,maxspecial,nstencil,nbinx,nbiny,nbinz) \
	in(mbinxlo,mbinylo,mbinzlo,mbinx,mbiny,mbinz,pad_width,offload) \
	in(bininvx,bininvy,bininvz,bboxlo0,bboxlo1,bboxlo2,separate_buffers) \
	in(bboxhi0, bboxhi1, bboxhi2, astart, aend, nlocal, molecular, ntypes) \
	out(overflow:length(5) alloc_if(0) free_if(0)) \
	out(timer_compute:length(1) alloc_if(0) free_if(0)) \
	signal(numneigh)
	#endif
	{
	#ifdef __MIC__
	*timer_compute = MIC_Wtime();
	#endif

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

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

	const int num = aend - astart;
	int tid, ifrom, ito;
	IP_PRE_omp_range_id(ifrom, ito, tid, num, nthreads);
	ifrom += astart;
	ito += astart;

	int which;

	const int list_size = (ito + tid + 1) * maxnbors;
	int ct = (ifrom + tid) * maxnbors;
	int *neighptr = firstneigh + ct;
	for (int i = ifrom; i < ito; i++) {
	int j, k, n, n2, itype, jtype, ibin;
	double xtmp, ytmp, ztmp, delx, dely, delz, rsq;

	n = 0;
	n2 = maxnbors;

	xtmp = x[i].x;
	ytmp = x[i].y;
	ztmp = x[i].z;
	itype = x[i].w;
	const int ioffset = ntypes*itype;

	// loop over all atoms in other bins in stencil including self
	// only store pair if i < j
	// stores own/own pairs only once
	// stores own/ghost pairs on both procs

	ibin = mcoord2bin(x[i].x, x[i].y, x[i].z, bboxlo0, bboxlo1, bboxlo2,
	bboxhi0, bboxhi1, bboxhi2, bininvx, bininvy, bininvz,
	nbinx, nbiny, nbinz, mbinx, mbiny, mbinz,
	mbinxlo, mbinylo, mbinzlo);

	for (k = 0; k < nstencil; k++) {
	for (j = binhead[ibin + stencil[k]]; j >= 0; j = bins[j]) {
	if (j <= i) continue;

	jtype = x[j].w;
	#ifndef _LMP_INTEL_OFFLOAD
	if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;
	#endif

	delx = xtmp - x[j].x;
	dely = ytmp - x[j].y;
	delz = ztmp - x[j].z;
	rsq = delx * delx + dely * dely + delz * delz;
	if (rsq <= cutneighsq[ioffset + jtype]) {
	if (j < nlocal) {
	neighptr[n++] = j;
	#ifdef _LMP_INTEL_OFFLOAD
	if (j < lmin) lmin = j;
	if (j > lmax) lmax = j;
	#endif
	} else {
	neighptr[n2++] = j;
	#ifdef _LMP_INTEL_OFFLOAD
	if (j < gmin) gmin = j;
	if (j > gmax) gmax = j;
	#endif
	}
	}
	}
	}
	ilist[i] = i;

	cnumneigh[i] = ct;
	if (n > maxnbors) *overflow = 1;
	for (k = maxnbors; k < n2; k++) neighptr[n++] = neighptr[k];
	while( (n % pad_width) != 0 ) neighptr[n++] = nall;
	numneigh[i] = n;
	while((n % (INTEL_DATA_ALIGN / sizeof(int))) != 0) n++;
	ct += n;
	neighptr += n;
	if (ct + n + maxnbors > list_size) {
	*overflow = 1;
	ct = (ifrom + tid) * maxnbors;
	}
	}

	if (*overflow == 1)
	for (int i = ifrom; i < ito; i++)
	numneigh[i] = 0;

	#ifdef _LMP_INTEL_OFFLOAD
	if (separate_buffers) {
	#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 ghost_offset = 0, nall_offset = nall;
	if (separate_buffers) {
	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;
	}
	}
	#endif

	if (molecular) {
	for (int i = ifrom; i < ito; ++i) {
	int * _noalias jlist = firstneigh + cnumneigh[i];
	const int jnum = numneigh[i];
	for (int jj = 0; jj < jnum; jj++) {
	const int j = jlist[jj];
	ofind_special(which, special, nspecial, i, tag[j], special_flag);
	#ifdef _LMP_INTEL_OFFLOAD
	if (j >= nlocal) {
	if (j == nall)
	jlist[jj] = nall_offset;
	else if (which > 0)
	jlist[jj] = (j-ghost_offset) ^ (which << SBBITS);
	else jlist[jj]-=ghost_offset;
	} else
	#endif
	if (which > 0) jlist[jj] = j ^ (which << SBBITS);
	}
	}
	}
	#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;
	for (jj = 0; jj < jnum; jj++)
	if (jlist[jj] >= nlocal) break;
	while (jj < jnum) {
	if (jlist[jj] == nall) jlist[jj] = nall_offset;
	else jlist[jj] -= ghost_offset;
	jj++;
	}
	}
	}
	#endif
	} // end omp
	#ifdef __MIC__
	timer_compute = MIC_Wtime() - timer_compute;
	#endif
	} // end offload

	if (offload) {
	fix->stop_watch(TIME_OFFLOAD_LATENCY);
	#ifdef _LMP_INTEL_OFFLOAD
	for (int n = 0; n < aend; n++) {
	ilist[n] = n;
	numneigh[n] = 0;
	}
	#endif
	} else {
	for (int i = astart; i < aend; i++)
	list->firstneigh[i] = firstneigh + cnumneigh[i];
	fix->stop_watch(TIME_HOST_NEIGHBOR);
	#ifdef _LMP_INTEL_OFFLOAD
	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);
	}
	#endif
	}
	}

	/* ----------------------------------------------------------------------
	binned neighbor list construction with full Newton's 3rd law
	each owned atom i checks its own bin and other bins in Newton stencil
	every pair stored exactly once by some processor
	------------------------------------------------------------------------- */

	void Neighbor::half_bin_newton_intel(NeighList *list)
	{
	const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal;
	list->inum = nlocal;

	// Get fix for intel stuff
	FixIntel fix = static_cast<FixIntel >(fix_intel);

	const int off_end = fix->offload_end_neighbor();
	int host_start = fix->host_start_neighbor();;
	int offload_noghost = 0;
	#ifdef _LMP_INTEL_OFFLOAD
	if (fix->full_host_list()) host_start = 0;
	offload_noghost = fix->offload_noghost();
	if (exclude)
	error->all(FLERR, "Exclusion lists not yet supported for Intel offload");
	#endif

	if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
	if (offload_noghost) {
	hbni<float,double,1>(1, list, fix->get_mixed_buffers(),
	0, off_end, fix);
	hbni<float,double,1>(0, list, fix->get_mixed_buffers(),
	host_start, nlocal, fix, off_end);
	} else {
	hbni<float,double,0>(1, list, fix->get_mixed_buffers(),
	0, off_end, fix);
	hbni<float,double,0>(0, list, fix->get_mixed_buffers(),
	host_start, nlocal, fix);
	}
	} else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
	if (offload_noghost) {
	hbni<double,double,1>(1, list, fix->get_double_buffers(),
	0, off_end, fix);
	hbni<double,double,1>(0, list, fix->get_double_buffers(),
	host_start, nlocal, fix, off_end);
	} else {
	hbni<double,double,0>(1, list, fix->get_double_buffers(),
	0, off_end, fix);
	hbni<double,double,0>(0, list, fix->get_double_buffers(),
	host_start, nlocal, fix);
	}
	} else {
	if (offload_noghost) {
	hbni<float,float,1>(1, list, fix->get_single_buffers(), 0, off_end, fix);
	hbni<float,float,1>(0, list, fix->get_single_buffers(),
	host_start, nlocal, fix, off_end);
	} else {
	hbni<float,float,0>(1, list, fix->get_single_buffers(), 0, off_end, fix);
	hbni<float,float,0>(0, list, fix->get_single_buffers(),
	host_start, nlocal, fix);
	}
	}
	}

	template <class flt_t, class acc_t, int offload_noghost>
	void Neighbor::hbni(const int offload, NeighList list, void buffers_in,
	const int astart, const int aend, void *fix_in,
	const int offload_end) {
	IntelBuffers<flt_t,acc_t> buffers = (IntelBuffers<flt_t,acc_t> )buffers_in;
	FixIntel fix = (FixIntel )fix_in;
	const int nall = atom->nlocal + atom->nghost;
	int pad = 1;

	if (offload) {
	fix->start_watch(TIME_PACK);
	buffers->grow(nall, atom->nlocal, comm->nthreads, aend);
	buffers->grow_nbor(list, atom->nlocal, aend);

	ATOM_T biga;
	biga.x = INTEL_BIGP;
	biga.y = INTEL_BIGP;
	biga.z = INTEL_BIGP;
	biga.w = 1;
	buffers->get_x()[nall]=biga;

	const int nthreads = comm->nthreads;
	#if defined(_OPENMP)
	#pragma omp parallel default(none) shared(buffers)
	#endif
	{
	int ifrom, ito, tid;
	IP_PRE_omp_range_id_align(ifrom, ito, tid, nall, nthreads,
	sizeof(ATOM_T));
	buffers->thr_pack(ifrom, ito, 0);
	}
	fix->stop_watch(TIME_PACK);

	fix->start_watch(TIME_HOST_NEIGHBOR);
	bin_atoms<flt_t,acc_t>(buffers->get_x());
	if (INTEL_MIC_NBOR_PAD > 1)
	pad = INTEL_MIC_NBOR_PAD * sizeof(float) / sizeof(flt_t);
	} else {
	fix->start_watch(TIME_HOST_NEIGHBOR);
	if (INTEL_NBOR_PAD > 1)
	pad = INTEL_NBOR_PAD * sizeof(float) / sizeof(flt_t);
	}
	const int pad_width = pad;

	if (aend-astart == 0) {
	fix->stop_watch(TIME_HOST_NEIGHBOR);
	return;
	}

	const ATOM_T * _noalias const x = buffers->get_x();
	int * _noalias const firstneigh = buffers->firstneigh(list);
	int nall_t = nall;
	if (offload_noghost && offload) nall_t = atom->nlocal;
	const int e_nall = nall_t;

	const int molecular = atom->molecular;
	int *ns = NULL;
	tagint *s = NULL;
	int tag_size, special_size;
	if (molecular) {
	s = atom->special[0];
	ns = atom->nspecial[0];
	tag_size = e_nall;
	special_size = aend;
	} else {
	s = &buffers->_special_holder;
	ns = &buffers->_nspecial_holder;
	tag_size = 0;
	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 = list->nstencil;
	const int * _noalias const stencil = list->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;
	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 {
	tnum = comm->nthreads;
	overflow = fix->get_overflow_flag();
	}
	const int nthreads = tnum;
	const int maxnbors = buffers->get_max_nbors();

	const flt_t bboxlo0 = this->bboxlo[0];
	const flt_t bboxlo1 = this->bboxlo[1];
	const flt_t bboxlo2 = this->bboxlo[2];
	const flt_t bboxhi0 = this->bboxhi[0];
	const flt_t bboxhi1 = this->bboxhi[1];
	const flt_t bboxhi2 = this->bboxhi[2];
	const flt_t bininvx = this->bininvx;
	const flt_t bininvy = this->bininvy;
	const flt_t bininvz = this->bininvz;
	// Make sure dummy coordinates to eliminate loop remainder not within cutoff
	{
	const flt_t dx = (INTEL_BIGP - bboxhi0);
	const flt_t dy = (INTEL_BIGP - bboxhi1);
	const flt_t dz = (INTEL_BIGP - bboxhi2);
	if (dx * dx + dy * dy + dz * dz < static_cast<flt_t>(cutneighmaxsq))
	error->one(FLERR,
	"Intel package expects no atoms within cutoff of {1e15,1e15,1e15}.");
	}

	#ifdef _LMP_INTEL_OFFLOAD
	const int * _noalias const binhead = this->binhead;
	const int * _noalias const special_flag = this->special_flag;
	const int nbinx = this->nbinx;
	const int nbiny = this->nbiny;
	const int nbinz = this->nbinz;
	const int mbinxlo = this->mbinxlo;
	const int mbinylo = this->mbinylo;
	const int mbinzlo = this->mbinzlo;
	const int mbinx = this->mbinx;
	const int mbiny = this->mbiny;
	const int mbinz = this->mbinz;
	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:length(nall) alloc_if(0) free_if(0)) \
	in(binhead:length(mbins) 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(stencil:length(nstencil) alloc_if(0) free_if(0)) \
	in(special_flag:length(0) alloc_if(0) free_if(0)) \
	in(maxnbors,nthreads,maxspecial,nstencil,nbinx,nbiny,nbinz,e_nall,offload)\
	in(mbinxlo,mbinylo,mbinzlo,mbinx,mbiny,mbinz,pad_width,offload_end) \
	in(bininvx,bininvy,bininvz,bboxlo0,bboxlo1,bboxlo2,separate_buffers) \
	in(bboxhi0, bboxhi1, bboxhi2, astart, aend, nlocal, molecular, ntypes) \
	out(overflow:length(5) alloc_if(0) free_if(0)) \
	out(timer_compute:length(1) alloc_if(0) free_if(0)) \
	signal(numneigh)
	#endif
	{
	#ifdef __MIC__
	*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

	#if defined(_OPENMP)
	#pragma omp parallel default(none) shared(numneigh, overflow)
	#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;
	IP_PRE_omp_range_id(ifrom, ito, tid, num, nthreads);
	ifrom += astart;
	ito += astart;

	int which;

	const int list_size = (ito + tid + 1) * maxnbors;
	int ct = (ifrom + tid) * maxnbors;
	int *neighptr = firstneigh + ct;
	for (int i = ifrom; i < ito; i++) {
	int j, k, n, n2, itype, jtype, ibin;
	double xtmp, ytmp, ztmp, delx, dely, delz, rsq;

	n = 0;
	n2 = maxnbors;

	xtmp = x[i].x;
	ytmp = x[i].y;
	ztmp = x[i].z;
	itype = x[i].w;
	const int ioffset = ntypes * itype;

	// loop over rest of atoms in i's bin, ghosts are at end of linked list
	// if j is owned atom, store it, since j is beyond i in linked list
	// if j is ghost, only store if j coords are "above/to the right" of i

	for (j = bins[i]; j >= 0; j = bins[j]) {
	if (j >= nlocal) {
	if (offload_noghost && offload) continue;
	if (x[j].z < ztmp) continue;
	if (x[j].z == ztmp) {
	if (x[j].y < ytmp) continue;
	if (x[j].y == ytmp && x[j].x < xtmp) continue;
	}
	} else if (offload_noghost && i < offload_end) continue;

	jtype = x[j].w;
	#ifndef _LMP_INTEL_OFFLOAD
	if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;
	#endif

	delx = xtmp - x[j].x;
	dely = ytmp - x[j].y;
	delz = ztmp - x[j].z;
	rsq = delx * delx + dely * dely + delz * delz;

	if (rsq <= cutneighsq[ioffset + jtype]) {
	if (j < nlocal) {
	neighptr[n++] = j;
	#ifdef _LMP_INTEL_OFFLOAD
	if (j < lmin) lmin = j;
	if (j > lmax) lmax = j;
	#endif
	} else {
	neighptr[n2++] = j;
	#ifdef _LMP_INTEL_OFFLOAD
	if (j < gmin) gmin = j;
	if (j > gmax) gmax = j;
	#endif
	}
	}
	}
	// loop over all atoms in other bins in stencil, store every pair

	ibin = mcoord2bin(x[i].x, x[i].y, x[i].z, bboxlo0, bboxlo1, bboxlo2,
	bboxhi0, bboxhi1, bboxhi2, bininvx, bininvy, bininvz,
	nbinx, nbiny, nbinz, mbinx, mbiny, mbinz,
	mbinxlo, mbinylo, mbinzlo);

	for (k = 0; k < nstencil; k++) {
	for (j = binhead[ibin + stencil[k]]; j >= 0; j = bins[j]) {
	if (offload_noghost) {
	if (j < nlocal) {
	if (i < offload_end) continue;
	} else if (offload) continue;
	}

	jtype = x[j].w;
	#ifndef _LMP_INTEL_OFFLOAD
	if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;
	#endif

	delx = xtmp - x[j].x;
	dely = ytmp - x[j].y;
	delz = ztmp - x[j].z;
	rsq = delx * delx + dely * dely + delz * delz;
	if (rsq <= cutneighsq[ioffset + jtype]) {
	if (j < nlocal) {
	neighptr[n++] = j;
	#ifdef _LMP_INTEL_OFFLOAD
	if (j < lmin) lmin = j;
	if (j > lmax) lmax = j;
	#endif
	} else {
	neighptr[n2++] = j;
	#ifdef _LMP_INTEL_OFFLOAD
	if (j < gmin) gmin = j;
	if (j > gmax) gmax = j;
	#endif
	}
	}
	}
	}
	ilist[i] = i;

	cnumneigh[i] = ct;
	if (n > maxnbors) *overflow = 1;
	for (k = maxnbors; k < n2; k++) neighptr[n++] = neighptr[k];
	while( (n % pad_width) != 0 ) neighptr[n++] = e_nall;
	numneigh[i] = n;
	while((n % (INTEL_DATA_ALIGN / sizeof(int))) != 0) n++;
	ct += n;
	neighptr += n;
	if (ct + n + maxnbors > list_size) {
	*overflow = 1;
	ct = (ifrom + tid) * maxnbors;
	}
	}

	if (*overflow == 1)
	for (int i = ifrom; i < ito; i++)
	numneigh[i] = 0;

	#ifdef _LMP_INTEL_OFFLOAD
	if (separate_buffers) {
	#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 ghost_offset = 0, nall_offset = e_nall;
	if (separate_buffers) {
	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;
	}
	}
	#endif

	if (molecular) {
	for (int i = ifrom; i < ito; ++i) {
	int * _noalias jlist = firstneigh + cnumneigh[i];
	const int jnum = numneigh[i];
	for (int jj = 0; jj < jnum; jj++) {
	const int j = jlist[jj];
	ofind_special(which, special, nspecial, i, tag[j],
	special_flag);
	#ifdef _LMP_INTEL_OFFLOAD
	if (j >= nlocal) {
	if (j == e_nall)
	jlist[jj] = nall_offset;
	else if (which > 0)
	jlist[jj] = (j-ghost_offset) ^ (which << SBBITS);
	else jlist[jj]-=ghost_offset;
	} else
	#endif
	if (which > 0) jlist[jj] = j ^ (which << SBBITS);
	}
	}
	}
	#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;
	for (jj = 0; jj < jnum; jj++)
	if (jlist[jj] >= nlocal) break;
	while (jj < jnum) {
	if (jlist[jj] == e_nall) jlist[jj] = nall_offset;
	else jlist[jj] -= ghost_offset;
	jj++;
	}
	}
	}
	#endif
	} // end omp
	#ifdef __MIC__
	timer_compute = MIC_Wtime() - timer_compute;
	#endif
	} // end offload

	if (offload) {
	fix->stop_watch(TIME_OFFLOAD_LATENCY);
	#ifdef _LMP_INTEL_OFFLOAD
	for (int n = 0; n < aend; n++) {
	ilist[n] = n;
	numneigh[n] = 0;
	}
	#endif
	} else {
	for (int i = astart; i < aend; i++)
	list->firstneigh[i] = firstneigh + cnumneigh[i];
	fix->stop_watch(TIME_HOST_NEIGHBOR);
	#ifdef _LMP_INTEL_OFFLOAD
	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);
	}
	#endif
	}
	}

	/* ----------------------------------------------------------------------
	binned neighbor list construction with Newton's 3rd law for triclinic
	each owned atom i checks its own bin and other bins in triclinic stencil
	every pair stored exactly once by some processor
	------------------------------------------------------------------------- */

	void Neighbor::half_bin_newton_tri_intel(NeighList *list)
	{
	const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal;
	list->inum = nlocal;

	// Get fix for intel stuff
	FixIntel fix = static_cast<FixIntel >(fix_intel);

	const int off_end = fix->offload_end_neighbor();
	int host_start = fix->host_start_neighbor();
	int offload_noghost = 0;
	#ifdef _LMP_INTEL_OFFLOAD
	if (fix->full_host_list()) host_start = 0;
	offload_noghost = fix->offload_noghost();
	if (exclude)
	error->all(FLERR, "Exclusion lists not yet supported for Intel offload");
	#endif

	if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
	if (offload_noghost) {
	hbnti<float,double,1>(1, list, fix->get_mixed_buffers(),
	0, off_end, fix);
	hbnti<float,double,1>(0, list, fix->get_mixed_buffers(),
	host_start, nlocal, fix, off_end);
	} else {
	hbnti<float,double,0>(1, list, fix->get_mixed_buffers(),
	0, off_end, fix);
	hbnti<float,double,0>(0, list, fix->get_mixed_buffers(),
	host_start, nlocal, fix);
	}
	} else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
	if (offload_noghost) {
	hbnti<double,double,1>(1, list, fix->get_double_buffers(),
	0, off_end, fix);
	hbnti<double,double,1>(0, list, fix->get_double_buffers(),
	host_start, nlocal, fix, off_end);
	} else {
	hbnti<double,double,0>(1, list, fix->get_double_buffers(),
	0, off_end, fix);
	hbnti<double,double,0>(0, list, fix->get_double_buffers(),
	host_start, nlocal, fix);
	}
	} else {
	if (offload_noghost) {
	hbnti<float,float,1>(1, list, fix->get_single_buffers(),
	0, off_end, fix);
	hbnti<float,float,1>(0, list, fix->get_single_buffers(),
	host_start, nlocal, fix, off_end);
	} else {
	hbnti<float,float,0>(1, list, fix->get_single_buffers(),
	0, off_end, fix);
	hbnti<float,float,0>(0, list, fix->get_single_buffers(),
	host_start, nlocal, fix);
	}
	}
	}

	template <class flt_t, class acc_t, int offload_noghost>
	void Neighbor::hbnti(const int offload, NeighList list, void buffers_in,
	const int astart, const int aend, void *fix_in,
	const int offload_end) {
	IntelBuffers<flt_t,acc_t> buffers = (IntelBuffers<flt_t,acc_t> )buffers_in;
	FixIntel fix = (FixIntel )fix_in;
	const int nall = atom->nlocal + atom->nghost;
	int pad = 1;

	if (offload) {
	fix->start_watch(TIME_PACK);
	buffers->grow(nall, atom->nlocal, comm->nthreads, aend);
	buffers->grow_nbor(list, atom->nlocal, aend);

	ATOM_T biga;
	biga.x = INTEL_BIGP;
	biga.y = INTEL_BIGP;
	biga.z = INTEL_BIGP;
	biga.w = 1;
	buffers->get_x()[nall]=biga;

	const int nthreads = comm->nthreads;
	#if defined(_OPENMP)
	#pragma omp parallel default(none) shared(buffers)
	#endif
	{
	int ifrom, ito, tid;
	IP_PRE_omp_range_id_align(ifrom, ito, tid, nall, nthreads,
	sizeof(ATOM_T));
	buffers->thr_pack(ifrom, ito, 0);
	}
	fix->stop_watch(TIME_PACK);

	fix->start_watch(TIME_HOST_NEIGHBOR);
	bin_atoms<flt_t,acc_t>(buffers->get_x());
	if (INTEL_MIC_NBOR_PAD > 1)
	pad = INTEL_MIC_NBOR_PAD * sizeof(float) / sizeof(flt_t);
	} else {
	fix->start_watch(TIME_HOST_NEIGHBOR);
	if (INTEL_NBOR_PAD > 1)
	pad = INTEL_NBOR_PAD * sizeof(float) / sizeof(flt_t);
	}
	const int pad_width = pad;

	if (aend-astart == 0) {
	fix->stop_watch(TIME_HOST_NEIGHBOR);
	return;
	}

	const ATOM_T * _noalias const x = buffers->get_x();
	int * _noalias const firstneigh = buffers->firstneigh(list);
	int nall_t = nall;
	if (offload_noghost && offload) nall_t = atom->nlocal;
	const int e_nall = nall_t;

	const int molecular = atom->molecular;
	int *ns = NULL;
	tagint *s = NULL;
	int tag_size, special_size;
	if (molecular) {
	s = atom->special[0];
	ns = atom->nspecial[0];
	tag_size = e_nall;
	special_size = aend;
	} else {
	s = &buffers->_special_holder;
	ns = &buffers->_nspecial_holder;
	tag_size = 0;
	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 = list->nstencil;
	const int * _noalias const stencil = list->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;
	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 {
	tnum = comm->nthreads;
	overflow = fix->get_overflow_flag();
	}
	const int nthreads = tnum;
	const int maxnbors = buffers->get_max_nbors();

	const flt_t bboxlo0 = this->bboxlo[0];
	const flt_t bboxlo1 = this->bboxlo[1];
	const flt_t bboxlo2 = this->bboxlo[2];
	const flt_t bboxhi0 = this->bboxhi[0];
	const flt_t bboxhi1 = this->bboxhi[1];
	const flt_t bboxhi2 = this->bboxhi[2];
	const flt_t bininvx = this->bininvx;
	const flt_t bininvy = this->bininvy;
	const flt_t bininvz = this->bininvz;
	// Make sure dummy coordinates to eliminate loop remainder not within cutoff
	{
	const flt_t dx = (INTEL_BIGP - bboxhi0);
	const flt_t dy = (INTEL_BIGP - bboxhi1);
	const flt_t dz = (INTEL_BIGP - bboxhi2);
	if (dx * dx + dy * dy + dz * dz < static_cast<flt_t>(cutneighmaxsq))
	error->one(FLERR,
	"Intel package expects no atoms within cutoff of {1e15,1e15,1e15}.");
	}

	#ifdef _LMP_INTEL_OFFLOAD
	const int * _noalias const binhead = this->binhead;
	const int * _noalias const special_flag = this->special_flag;
	const int nbinx = this->nbinx;
	const int nbiny = this->nbiny;
	const int nbinz = this->nbinz;
	const int mbinxlo = this->mbinxlo;
	const int mbinylo = this->mbinylo;
	const int mbinzlo = this->mbinzlo;
	const int mbinx = this->mbinx;
	const int mbiny = this->mbiny;
	const int mbinz = this->mbinz;
	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:length(nall) alloc_if(0) free_if(0)) \
	in(binhead:length(mbins) 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(stencil:length(nstencil) alloc_if(0) free_if(0)) \
	in(special_flag:length(0) alloc_if(0) free_if(0)) \
	in(maxnbors,nthreads,maxspecial,nstencil,nbinx,nbiny,nbinz,offload_end) \
	in(mbinxlo,mbinylo,mbinzlo,mbinx,mbiny,mbinz,pad_width,e_nall,offload) \
	in(bininvx,bininvy,bininvz,bboxlo0,bboxlo1,bboxlo2,separate_buffers) \
	in(bboxhi0, bboxhi1, bboxhi2, astart, aend, nlocal, molecular, ntypes) \
	out(overflow:length(5) alloc_if(0) free_if(0)) \
	out(timer_compute:length(1) alloc_if(0) free_if(0)) \
	signal(numneigh)
	#endif
	{
	#ifdef __MIC__
	*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

	#if defined(_OPENMP)
	#pragma omp parallel default(none) shared(numneigh, overflow)
	#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;
	IP_PRE_omp_range_id(ifrom,ito,tid,num,nthreads);
	ifrom += astart;
	ito += astart;

	int which;

	const int list_size = (ito + tid + 1) * maxnbors;
	int ct = (ifrom + tid) * maxnbors;
	int *neighptr = firstneigh + ct;
	for (int i = ifrom; i < ito; i++) {
	int j, k, n, n2, itype, jtype, ibin;
	double xtmp, ytmp, ztmp, delx, dely, delz, rsq;

	n = 0;
	n2 = maxnbors;

	xtmp = x[i].x;
	ytmp = x[i].y;
	ztmp = x[i].z;
	itype = x[i].w;
	const int ioffset = ntypes * itype;

	// loop over all atoms in bins in stencil
	// pairs for atoms j "below" i are excluded
	// below = lower z or (equal z and lower y) or (equal zy and lower x)
	// (equal zyx and j <= i)
	// latter excludes self-self interaction but allows superposed atoms

	ibin = mcoord2bin(x[i].x, x[i].y, x[i].z, bboxlo0, bboxlo1, bboxlo2,
	bboxhi0, bboxhi1, bboxhi2, bininvx, bininvy, bininvz,
	nbinx, nbiny, nbinz, mbinx, mbiny, mbinz,
	mbinxlo, mbinylo, mbinzlo);

	for (k = 0; k < nstencil; k++) {
	for (j = binhead[ibin + stencil[k]]; j >= 0; j = bins[j]) {
	if (offload_noghost) {
	if (j < nlocal) {
	if (i < offload_end) continue;
	} else if (offload) continue;
	}

	if (x[j].z < ztmp) continue;
	if (x[j].z == ztmp) {
	if (x[j].y < ytmp) continue;
	if (x[j].y == ytmp) {
	if (x[j].x < xtmp) continue;
	if (x[j].x == xtmp && j <= i) continue;
	}
	}

	jtype = x[j].w;
	#ifndef _LMP_INTEL_OFFLOAD
	if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;
	#endif

	delx = xtmp - x[j].x;
	dely = ytmp - x[j].y;
	delz = ztmp - x[j].z;
	rsq = delx * delx + dely * dely + delz * delz;
	if (rsq <= cutneighsq[ioffset + jtype]) {
	if (j < nlocal) {
	neighptr[n++] = j;
	#ifdef _LMP_INTEL_OFFLOAD
	if (j < lmin) lmin = j;
	if (j > lmax) lmax = j;
	#endif
	} else {
	neighptr[n2++] = j;
	#ifdef _LMP_INTEL_OFFLOAD
	if (j < gmin) gmin = j;
	if (j > gmax) gmax = j;
	#endif
	}
	}
	}
	}
	ilist[i] = i;

	cnumneigh[i] = ct;
	if (n > maxnbors) *overflow = 1;
	for (k = maxnbors; k < n2; k++) neighptr[n++] = neighptr[k];
	while( (n % pad_width) != 0 ) neighptr[n++] = e_nall;
	numneigh[i] = n;
	while((n % (INTEL_DATA_ALIGN / sizeof(int))) != 0) n++;
	ct += n;
	neighptr += n;
	if (ct + n + maxnbors > list_size) {
	*overflow = 1;
	ct = (ifrom + tid) * maxnbors;
	}
	}

	if (*overflow == 1)
	for (int i = ifrom; i < ito; i++)
	numneigh[i] = 0;

	#ifdef _LMP_INTEL_OFFLOAD
	if (separate_buffers) {
	#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 ghost_offset = 0, nall_offset = e_nall;
	if (separate_buffers) {
	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;
	}
	}
	#endif

	if (molecular) {
	for (int i = ifrom; i < ito; ++i) {
	int * _noalias jlist = firstneigh + cnumneigh[i];
	const int jnum = numneigh[i];
	for (int jj = 0; jj < jnum; jj++) {
	const int j = jlist[jj];
	ofind_special(which, special, nspecial, i, tag[j], special_flag);
	#ifdef _LMP_INTEL_OFFLOAD
	if (j >= nlocal) {
	if (j == e_nall)
	jlist[jj] = nall_offset;
	else if (which > 0)
	jlist[jj] = (j-ghost_offset) ^ (which << SBBITS);
	else jlist[jj]-=ghost_offset;
	} else
	#endif
	if (which > 0) jlist[jj] = j ^ (which << SBBITS);
	}
	}
	}
	#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;
	for (jj = 0; jj < jnum; jj++)
	if (jlist[jj] >= nlocal) break;
	while (jj < jnum) {
	if (jlist[jj] == e_nall) jlist[jj] = nall_offset;
	else jlist[jj] -= ghost_offset;
	jj++;
	}
	}
	}
	#endif
	} // end omp
	#ifdef __MIC__
	timer_compute = MIC_Wtime() - timer_compute;
	#endif
	} // end offload

	if (offload) {
	fix->stop_watch(TIME_OFFLOAD_LATENCY);
	#ifdef _LMP_INTEL_OFFLOAD
	for (int n = 0; n < aend; n++) {
	ilist[n] = n;
	numneigh[n] = 0;
	}
	#endif
	} else {
	for (int i = astart; i < aend; i++)
	list->firstneigh[i] = firstneigh + cnumneigh[i];
	fix->stop_watch(TIME_HOST_NEIGHBOR);
	#ifdef _LMP_INTEL_OFFLOAD
	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);
	}
	#endif
	}
	}

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