READMEs for USER-SCAFACOS completed
This commit is contained in:
Rene Halver
@ -1,7 +1,76 @@
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RENE - there needs to be a README like the one
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for lib/voronoi/README, explaining how
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to grab the correct version of Scafacos.
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This directory contains links to the ScaFaCoS library which
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is required to use the KSPACE scafacos and its kspace_style
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scafacos command in a LAMMPS input script.
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And how to build, either via traditional make
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and the Install.py script, or via CMake
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The ScaFaCoS library is available at http://scafacos.de or
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on github at https://github.com/scafacos, the libary was
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developed by a consortium of different universities in
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Germany (Bonn, Chemnitz, Stuttgart, Wuppertal) and
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the Research Centre Juelich (Juelich Supercomputing Centre).
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-----------------
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Instructions:
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1.) Download ScaFaCoS at http://scafacos.de or directly from github
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https://github.com/scafacos where you can either clone the
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repository or download the latest stable release.
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NOTE: For the P2NFFT solver, you require an installation of the
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GNU Scientific Library (GSL). Also to ensure the correct
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linker-flags are used, ScaFaCoS employs the pkg-config
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tool, which is also required.
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If you cloned the repository, please refer to 2.), else continue
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with 3.)
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2.) If you cloned the git repository, you require autotools to setup
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the library. For that the following packages are required:
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m4
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autotools
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automake
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libtools
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In the build_aux folder of the scafacos folder, you can find the
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get_autotools.sh script, that downloads and installs the tools
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to ${HOME}/local. To change the target folder, please change the
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value of 'myprefix' in that script.
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To start the auto-configuration process, please run the './bootstrap'
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command in the scafacos base-folder.
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3.) If you downloaded the library as a tarball, please extract the file
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to somewhere in your file system, or if you finished running
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'./bootstrap', please run './configure' in the base folder.
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Important flags for './configure' are:
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--prefix=<install_dir>: sets the directory the compiled files will
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be installed to [default: /usr/local]
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--fcs-enable-solvers=<list>: sets the list of solvers that are going to
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be built. By default all solvers will be
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built. Currently supported by the kspace in LAMMPS
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are: direct, ewald, fmm, p2nfft
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The other solvers might work, but support
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is purely experimental at the moment. To
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give a list of solvers, use a comma seperated
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list.
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--fcs-disable-doc: disables the compilation of the documentation,
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e.g. if no Latex is available on the system.
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4.) To build the library after configuration, run 'make' from the base folder.
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5.) To install the libray in the designated installation folder, run 'make install'.
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Installation is required, as ScaFaCoS does not support an in-source build!
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6.) Create two soft links to this directory (lib/scafacos) to where the libary
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is installed. E.g. if you built ScaFaCoS in the default install directory:
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% ln -s /usr/local/include includelink
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% ln -s /usr/local/lib liblink
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for any custom directory <custom_dir>:
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% ln -s <custom_dir>/include includelink
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% ln -s <custom_dir>/lib liblink
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7.) ScaFaCoS uses the pkg-config tool to supply the correct, so you need to setup your
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PKG_CONFIG_PATH environment variable to include the lib/pkgconfig folder in the
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installation directory.
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Depending on the shell you use, this can be done either by:
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% export PKG_CONFIG_PATH=<custom_dir>/lib/pkgconfig:${PKG_CONFIG_PATH}
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or
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% setenv PKG_CONFIG_PATH=<custom_dir>/lib/pkgconfig:${PKG_CONFIG_PATH}
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-----------------
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@ -1,5 +1,25 @@
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RENE: need a short README file - see other examples in the
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USER package dirs within src
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This package provides a kspace style which is a wrapper for the
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ScaFaCoS long-range Coulomb solver library. The library provides
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a selection of different long-range Coulomb solvers, which can be
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used to calculate the Coloumic forces between charged particles.
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More information about the ScaFaCoS library can be found on this
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web site: http://scafacos.de. ScaFaCoS was designed and implemented
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by a consortium of German universities (Bonn, Chemnitz, Stuttgart,
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Wuppertal and others) and the Juelich Supercomputing Centre
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(Forschungszentrum Juelich).
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give short background on ScaFaCos, authors, contact info
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for LAMMPS users to have if needed, citation
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The use of the scafacos kspace requires the download and installation
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of the library on the system. This can be done in lib/scafacos or
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elsewhere in your system. Details of the download and build process
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for ScaFaCoS are given in the lib/scafacos/README file and it can also
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be done via the make lib-user-scafacos command from the LAMMPS
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source directory.
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Once you have successfully built LAMMPS with this package and the
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ScaFaCoS library, you can test it using an input file from the
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examples scafacos dir, e.g.:
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lmp_serial -in lammps/examples/USER/scafacos/in.scafacos.fmm
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For questions about ScaFaCoS, please contact:
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r.halver@fz-juelich.de or g.sutmann@fz-juelich.de
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