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diff --git a/academic/lammps/README b/academic/lammps/README new file mode 100644 index 0000000000000..2a2f19c3ee56f --- /dev/null +++ b/academic/lammps/README @@ -0,0 +1,48 @@ +LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel +Simulator. + +It is a classical molecular dynamics simulation code designed to +run efficiently on parallel computers. It was developed at Sandia +National Laboratories, a US Department of Energy facility. + +A basic installation of LAMMPS can be enhanced enabling the build of +internal or external extensions (packages) that add methods and/or +give support to third parts libraries or platforms. + +Dependencies strictly needed to build LAMMPS with most internal +packages enabled are already present in a full installation of +Slackware 15.0 and the slackbuild can be launched without any other +dependency not released with the official Slackware. Only openmpi is +highly recommended since LAMMPS takes advantage of the parallel +computation. Furthermore some packages require it as strictly +dependency. Instead of openmpi LAMMPS can be build with the support +of mpich, although the latter does not support the enabling of a +package (OPENMP). If any MPI platform is found in the system, LAMMPS +will be built anyway but with a reduced functionality. + +Other optional dependencies available in Slackbuilds.org are +autodetected and allow the enabling of some additional packages: HDF5, +OpenBLAS, python3-numpy, voro++, PLUMED, netcdf. Other packages need +third parts libraries given by downloaded extrafile and bundled in +the application during the compilation. The slackbuild prevent the +download during the build, so you have to download these extrafiles +listed in lammps.info. Optional dependencies and the download of +extrafiles are not needed if you do not require the respective +packages. + +Warning: except to GPU, all packages are enabled by default if no +dependencies are required (or they dependencies are found in the +system), but you have to disable the packages that require the +extrafiles listed in lammps.info if you do not download them, +otherwise the build fails during the check of cmake. +For GPU package you can try: + GPU=yes ./lammps.SlackBuild +or + GPU=yes STATIC_OCL=yes ./lammps.SlackBuild +The latter uses an internal static OpenCL loader. + +See README.SBo for a full list of available packages and their +dependencies. + +Some packages available in the source of LAMMPS cannot be enabled for +reasons reported in README.SBo. |