ls1-MarDyn is a massively parallel Molecular Dynamics (MD) code for large systems. Its main target is the simulation of thermodynamics and nanofluidics. ls1-MarDyn is designed with a focus on performance and easy extensibility.
The current doxygen documentation can be found here: https://www5.in.tum.de/mardyn/doxygen_doc/html/
- a C++11 compiler (GCC, Clang, Intel, PGI, Cray, NEC SX, IBM XL, ...)
- a working MPI installation compatible with the MPI 3.0 specification or later (Open MPI, MPICH, MVAPICH, Intel MPI, Cray MPI, NEC MPI, IBM Platform MPI, ...)
ls1-MarDyn is build from source code using GNU make.
A default build using the GNU compiler and a MPI library providing the mpicxx compiler wrapper is done with
cd src make
To get an overview of options to control the build process, e.g. to use another compiler, disable MPI, ... run
To see a list of all supported target platforms and compilers call
and run then make with the desired configuration:
make CFG=<config name>
To display further information about the available suboptions for a configuration use
make CFG=<cfg name> cfg_help
The basic command to run ls1-mardyn is as follows:
MarDyn [options] <inputfile>
where MarDyn is the executable build in the INSTALLATION section,
[options] are any "--"-prefixed options as listed by
MarDyn --help and
<inputfile> is a input file.
Detailed help can be obtained by running
ls1-MarDyn comes with a set of examples, which can be found in the examples folder.
cd examples/EOX/305K_liq mpirun -np 2 ../../../src/MarDyn config.xml --steps 10
ls1-MarDyn is documented using doxygen. To build the documentation run
It includes information about the following topics
- \ref ls1MarDynInputFiles Mardyn Input Files
- \ref unitTests Unit tests
- \ref visualisation Graphical Simulation Output
as well as the documentation of the source code.