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lmptype.h
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Sat, May 25, 04:53

lmptype.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.
------------------------------------------------------------------------- */
// define integer data types used by LAMMPS and associated size limits
// smallint = variables for on-procesor system (nlocal, nmax, etc)
// imageint = variables for atom image flags (image)
// tagint = variables for atom IDs and molecule IDs (tag,molecule)
// bigint = variables for total system (natoms, ntimestep, etc)
// smallint must be an int, as defined by C compiler
// imageint can be 32-bit or 64-bit int, must be >= smallint
// tagint can be 32-bit or 64-bit int, must be >= smallint
// bigint can be 32-bit or 64-bit int, must be >= imageint,tagint
// MPI_LMP_BIGINT = MPI data type corresponding to a bigint
#ifndef LMP_LMPTYPE_H
#define LMP_LMPTYPE_H
#ifndef __STDC_LIMIT_MACROS
#define __STDC_LIMIT_MACROS
#endif
#ifndef __STDC_FORMAT_MACROS
#define __STDC_FORMAT_MACROS
#endif
#include "limits.h"
#include "stdint.h"
#include "inttypes.h"
// grrr - IBM Power6 does not provide this def in their system header files
#ifndef PRId64
#define PRId64 "ld"
#endif
namespace LAMMPS_NS {
// enum used for KOKKOS host/device flags
enum ExecutionSpace{Host,Device};
// reserve 2 hi bits in molecular system neigh list for special bonds flag
// max local + ghost atoms per processor = 2^30 - 1
#define SBBITS 30
#define NEIGHMASK 0x3FFFFFFF
// default to 32-bit smallint and other ints, 64-bit bigint
#if !defined(LAMMPS_SMALLSMALL) && !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG)
#define LAMMPS_SMALLBIG
#endif
// allow user override of LONGLONG to LONG, necessary for some machines/MPI
#ifdef LAMMPS_LONGLONG_TO_LONG
#define MPI_LL MPI_LONG
#define ATOLL atoll
#else
#define MPI_LL MPI_LONG_LONG
#define ATOLL atol
#endif
// for atomic problems that exceed 2 billion (2^31) atoms
// 32-bit smallint/imageint/tagint, 64-bit bigint
#ifdef LAMMPS_SMALLBIG
typedef int smallint;
typedef int imageint;
typedef int tagint;
typedef int64_t bigint;
#define MAXSMALLINT INT_MAX
#define MAXTAGINT INT_MAX
#define MAXBIGINT INT64_MAX
#define MPI_LMP_TAGINT MPI_INT
#define MPI_LMP_BIGINT MPI_LL
#define TAGINT_FORMAT "%d"
#define BIGINT_FORMAT "%" PRId64
#define ATOTAGINT atoi
#define ATOBIGINT ATOLL
#define IMGMASK 1023
#define IMGMAX 512
#define IMGBITS 10
#define IMG2BITS 20
#endif
// for molecular problems that exceed 2 billion (2^31) atoms
// or problems where atoms wrap around the periodic box more than 512 times
// 32-bit smallint, 64-bit imageint/tagint/bigint
#ifdef LAMMPS_BIGBIG
typedef int smallint;
typedef int64_t imageint;
typedef int64_t tagint;
typedef int64_t bigint;
#define MAXSMALLINT INT_MAX
#define MAXTAGINT INT64_MAX
#define MAXBIGINT INT64_MAX
#define MPI_LMP_TAGINT MPI_LL
#define MPI_LMP_BIGINT MPI_LL
#define TAGINT_FORMAT "%" PRId64
#define BIGINT_FORMAT "%" PRId64
#define ATOTAGINT ATOLL
#define ATOBIGINT ATOLL
#define IMGMASK 2097151
#define IMGMAX 1048576
#define IMGBITS 21
#define IMG2BITS 42
#endif
// for machines that do not support 64-bit ints
// 32-bit smallint/imageint/tagint/bigint
#ifdef LAMMPS_SMALLSMALL
typedef int smallint;
typedef int imageint;
typedef int tagint;
typedef int bigint;
#define MAXSMALLINT INT_MAX
#define MAXTAGINT INT_MAX
#define MAXBIGINT INT_MAX
#define MPI_LMP_TAGINT MPI_INT
#define MPI_LMP_BIGINT MPI_INT
#define TAGINT_FORMAT "%d"
#define BIGINT_FORMAT "%d"
#define ATOTAGINT atoi
#define ATOBIGINT atoi
#define IMGMASK 1023
#define IMGMAX 512
#define IMGBITS 10
#define IMG2BITS 20
#endif
}
// preprocessor macros for compiler specific settings
// clear previous definitions to avoid redefinition warning
#ifdef _alignvar
#undef _alignvar
#endif
#ifdef _noalias
#undef _noalias
#endif
// define stack variable alignment
#if defined(__INTEL_COMPILER)
#define _alignvar(expr,val) __declspec(align(val)) expr
#elif defined(__GNUC__)
#define _alignvar(expr,val) expr __attribute((aligned(val)))
#else
#define _alignvar(expr,val) expr
#endif
// declaration to lift aliasing restrictions
#if defined(__INTEL_COMPILER)
#define _noalias restrict
#elif defined(__GNUC__)
#define _noalias __restrict
#else
#define _noalias
#endif
// settings to enable LAMMPS to build under Windows
#ifdef _WIN32
#include "lmpwindows.h"
#endif
#endif

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