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