diff --git a/lib/scafacos/README b/lib/scafacos/README index bdf167aef1..e5f1ecd92c 100644 --- a/lib/scafacos/README +++ b/lib/scafacos/README @@ -1,7 +1,76 @@ -RENE - there needs to be a README like the one -for lib/voronoi/README, explaining how -to grab the correct version of Scafacos. +This directory contains links to the ScaFaCoS library which +is required to use the KSPACE scafacos and its kspace_style +scafacos command in a LAMMPS input script. -And how to build, either via traditional make -and the Install.py script, or via CMake +The ScaFaCoS library is available at http://scafacos.de or +on github at https://github.com/scafacos, the libary was +developed by a consortium of different universities in +Germany (Bonn, Chemnitz, Stuttgart, Wuppertal) and +the Research Centre Juelich (Juelich Supercomputing Centre). +----------------- + +Instructions: + +1.) Download ScaFaCoS at http://scafacos.de or directly from github + https://github.com/scafacos where you can either clone the + repository or download the latest stable release. + NOTE: For the P2NFFT solver, you require an installation of the + GNU Scientific Library (GSL). Also to ensure the correct + linker-flags are used, ScaFaCoS employs the pkg-config + tool, which is also required. + If you cloned the repository, please refer to 2.), else continue + with 3.) + +2.) If you cloned the git repository, you require autotools to setup + the library. For that the following packages are required: + m4 + autotools + automake + libtools + In the build_aux folder of the scafacos folder, you can find the + get_autotools.sh script, that downloads and installs the tools + to ${HOME}/local. To change the target folder, please change the + value of 'myprefix' in that script. + To start the auto-configuration process, please run the './bootstrap' + command in the scafacos base-folder. + +3.) If you downloaded the library as a tarball, please extract the file + to somewhere in your file system, or if you finished running + './bootstrap', please run './configure' in the base folder. + Important flags for './configure' are: + --prefix=: sets the directory the compiled files will + be installed to [default: /usr/local] + --fcs-enable-solvers=: sets the list of solvers that are going to + be built. By default all solvers will be + built. Currently supported by the kspace in LAMMPS + are: direct, ewald, fmm, p2nfft + The other solvers might work, but support + is purely experimental at the moment. To + give a list of solvers, use a comma seperated + list. + --fcs-disable-doc: disables the compilation of the documentation, + e.g. if no Latex is available on the system. + +4.) To build the library after configuration, run 'make' from the base folder. + +5.) To install the libray in the designated installation folder, run 'make install'. + Installation is required, as ScaFaCoS does not support an in-source build! + +6.) Create two soft links to this directory (lib/scafacos) to where the libary + is installed. E.g. if you built ScaFaCoS in the default install directory: + % ln -s /usr/local/include includelink + % ln -s /usr/local/lib liblink + for any custom directory : + % ln -s /include includelink + % ln -s /lib liblink + +7.) ScaFaCoS uses the pkg-config tool to supply the correct, so you need to setup your + PKG_CONFIG_PATH environment variable to include the lib/pkgconfig folder in the + installation directory. + Depending on the shell you use, this can be done either by: + % export PKG_CONFIG_PATH=/lib/pkgconfig:${PKG_CONFIG_PATH} + or + % setenv PKG_CONFIG_PATH=/lib/pkgconfig:${PKG_CONFIG_PATH} + +----------------- diff --git a/src/USER-SCAFACOS/README b/src/USER-SCAFACOS/README index 30534499e4..42d2e2c0f7 100644 --- a/src/USER-SCAFACOS/README +++ b/src/USER-SCAFACOS/README @@ -1,5 +1,25 @@ -RENE: need a short README file - see other examples in the -USER package dirs within src +This package provides a kspace style which is a wrapper for the +ScaFaCoS long-range Coulomb solver library. The library provides +a selection of different long-range Coulomb solvers, which can be +used to calculate the Coloumic forces between charged particles. +More information about the ScaFaCoS library can be found on this +web site: http://scafacos.de. ScaFaCoS was designed and implemented +by a consortium of German universities (Bonn, Chemnitz, Stuttgart, +Wuppertal and others) and the Juelich Supercomputing Centre +(Forschungszentrum Juelich). -give short background on ScaFaCos, authors, contact info -for LAMMPS users to have if needed, citation +The use of the scafacos kspace requires the download and installation +of the library on the system. This can be done in lib/scafacos or +elsewhere in your system. Details of the download and build process +for ScaFaCoS are given in the lib/scafacos/README file and it can also +be done via the make lib-user-scafacos command from the LAMMPS +source directory. + +Once you have successfully built LAMMPS with this package and the +ScaFaCoS library, you can test it using an input file from the +examples scafacos dir, e.g.: + +lmp_serial -in lammps/examples/USER/scafacos/in.scafacos.fmm + +For questions about ScaFaCoS, please contact: +r.halver@fz-juelich.de or g.sutmann@fz-juelich.de