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npair_intel.h
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Wed, Jul 10, 22:17

npair_intel.h
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/* -*- c++ -*- ----------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifndef LMP_NPAIR_INTEL_H
#define LMP_NPAIR_INTEL_H
#include "npair.h"
#include "fix_intel.h"
#if defined(_OPENMP)
#include <omp.h>
#endif
#ifdef LMP_USE_AVXCD
#include "intel_simd.h"
#endif
#ifdef OUTER_CHUNK
#include "intel_simd.h"
#endif
#ifdef _LMP_INTEL_OFFLOAD
#pragma offload_attribute(push,target(mic))
#endif
#define ofind_special(which, special, nspecial, i, tag) \
{ \
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) { \
which = 1; \
} else if (s < n2) { \
which = 2; \
} else { \
which = 3; \
} \
} \
} \
}
#define ominimum_image_check(answer, dx, dy, dz) \
{ \
answer = 0; \
if (xperiodic && fabs(dx) > xprd_half) answer = 1; \
if (yperiodic && fabs(dy) > yprd_half) answer = 1; \
if (zperiodic && fabs(dz) > zprd_half) answer = 1; \
}
#define dminimum_image_check(answer, dx, dy, dz) \
{ \
answer = 0; \
if (domain->xperiodic && fabs(dx) > domain->xprd_half) answer = 1; \
if (domain->yperiodic && fabs(dy) > domain->yprd_half) answer = 1; \
if (domain->zperiodic && fabs(dz) > domain->zprd_half) answer = 1; \
}
#ifdef _LMP_INTEL_OFFLOAD
#pragma offload_attribute(pop)
#endif
namespace LAMMPS_NS {
class NPairIntel : public NPair {
public:
NPairIntel(class LAMMPS *);
~NPairIntel();
#ifdef _LMP_INTEL_OFFLOAD
void grow_stencil();
#endif
protected:
FixIntel *_fix;
#ifdef _LMP_INTEL_OFFLOAD
int _cop;
int *_off_map_stencil;
#endif
};
}
#endif
/* ERROR/WARNING messages:
E: Exclusion lists not yet supported for Intel offload
Self explanatory.
E: The 'package intel' command is required for /intel styles
Self explanatory.
E: Too many neighbor bins for USER-INTEL package.
The number of bins used in the stencil to check for neighboring atoms is too
high for the Intel package. Either increase the bin size in the input script
or recompile with a larger setting for INTEL_MAX_STENCIL in intel_preprocess.h.
*/

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