forked from lijiext/lammps
106 lines
5.1 KiB
ReStructuredText
106 lines
5.1 KiB
ReStructuredText
Build LAMMPS with make
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======================
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Building LAMMPS with traditional makefiles requires that you have a
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Makefile."machine" file appropriate for your system in the src/MAKE,
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src/MAKE/MACHINES, src/MAKE/OPTIONS, or src/MAKE/MINE directory (see
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below). It can include various options for customizing your LAMMPS
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build with a number of global compilation options and features.
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Those makefiles are written for and tested with GNU make and may not
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be compatible with other make programs. In most cases, if the "make"
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program is not GNU make, then there will be a GNU make program
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available under the name "gmake". If GNU make or a compatible make is
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not available, you may have to first install it or switch to building
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with :doc:`CMake <Build_cmake>`. The makefiles of the traditional
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make based build process and the scripts they are calling expect a few
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additional tools to be available and functioning.
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* a Bourne shell compatible "Unix" shell program (often this is bash)
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* a few shell utilities: ls, mv, ln, rm, grep, sed, tr, cat, touch, diff, dirname
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* python (optional, required for "make lib-XXX" in the src folder)
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To include LAMMPS packages (i.e. optional commands and styles) you
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must enable them first, as discussed on the :doc:`Build package
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<Build_package>` doc page. If a packages requires (provided or
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external) libraries, you must configure and build those libraries
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**before** building LAMMPS itself and especially **before** enabling
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such a package with "make yes-<package>". Building :doc:`LAMMPS
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with CMake <Build_cmake>` can automate much of this for many types of
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machines, especially workstations, desktops, and laptops, so we suggest
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you try it first when building LAMMPS in those cases.
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The commands below perform a default LAMMPS build, producing the LAMMPS
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executable lmp_serial and lmp_mpi in lammps/src:
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.. code-block:: bash
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cd lammps/src
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make serial # build a serial LAMMPS executable
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make mpi # build a parallel LAMMPS executable with MPI
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make # see a variety of make options
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This initial compilation can take a long time, since LAMMPS is a large
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project with many features. If your machine has multiple CPU cores
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(most do these days), using a command like "make -jN mpi" (with N =
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the number of available CPU cores) can be much faster. If you plan to
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do development on LAMMPS or need to re-compile LAMMPS repeatedly, the
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installation of the ccache (= Compiler Cache) software may speed up
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compilation even more.
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After the initial build, whenever you edit LAMMPS source files, or add
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or remove new files to the source directory (e.g. by installing or
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uninstalling packages), you must re-compile and relink the LAMMPS
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executable with the same "make" command. This makefiles dependencies
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should insure that only the subset of files that need to be are
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re-compiled.
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.. note::
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Before the actual compilation starts, LAMMPS will perform several
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steps to collect information from the configuration and setup that
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is then embedded into the executable. When you build LAMMPS for
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the first time, it will also compile a tool to quickly assemble
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a list of dependencies, that are required for the make program to
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correctly detect which parts need to be recompiled after changes
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were made to the sources.
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----------
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The lammps/src/MAKE tree contains the Makefile.machine files included
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in the LAMMPS distribution. Typing "make machine" uses
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*Makefile.machine*\ . Thus the "make serial" or "make mpi" lines above
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use Makefile.serial and Makefile.mpi, respectively. Other makefiles
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are in these directories:
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.. code-block:: bash
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OPTIONS # Makefiles which enable specific options
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MACHINES # Makefiles for specific machines
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MINE # customized Makefiles you create (you may need to create this folder)
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Typing "make" lists all the available Makefile.machine files. A file
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with the same name can appear in multiple folders (not a good idea).
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The order the directories are searched is as follows: src/MAKE/MINE,
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src/MAKE, src/MAKE/OPTIONS, src/MAKE/MACHINES. This gives preference
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to a customized file you put in src/MAKE/MINE.
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Makefiles you may wish to try include these (some require a package
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first be installed). Many of these include specific compiler flags
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for optimized performance. Please note, however, that some of these
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customized machine Makefile are contributed by users. Since both
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compilers, OS configurations, and LAMMPS itself keep changing, their
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settings may become outdated:
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.. code-block:: bash
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make mac # build serial LAMMPS on a Mac
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make mac_mpi # build parallel LAMMPS on a Mac
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make intel_cpu # build with the USER-INTEL package optimized for CPUs
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make knl # build with the USER-INTEL package optimized for KNLs
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make opt # build with the OPT package optimized for CPUs
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make omp # build with the USER-OMP package optimized for OpenMP
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make kokkos_omp # build with the KOKKOS package for OpenMP
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make kokkos_cuda_mpi # build with the KOKKOS package for GPUs
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make kokkos_phi # build with the KOKKOS package for KNLs
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