Simple Langevin Dynamics simulator for a particle in a 2D potential

Tested on Linux with gcc-4.8+ and clang-3.6.

The Langevin simulator uses 2D interpolation functions from version 2.1 of the GNU Scientific Library, so please make sure you use the latest version. You can install it by running install-gsl.sh in the terminal.

This project also uses the HDF5 format to load and save potentials and trajectories.

To build the library, unpack the source and cd into the unpacked directory, then type make:

$ tar -xzf langevin.tar.gz
$ cd langevin
$ make

This will generate a C++ library called liblangevin.so, as well as a standalone program called langevin.

from pylangevin import Langevin

simulation = pylangevin.Langevin(options)
simulation.run(outputfilename, nsteps, nsnapshots)

The single-threaded standalone program is useful for running on HPC systems, for example when you want to carry out repeated runs with the same set of parameters.

$ # For detailed guidance on parameters
$ ./langevin --usage
$
$ # Example usage
$ ./langevin -o tests/test_trajectory.h5 -p tests/test_potential.h5 \
             -c 0.,1.,0.,1. -s 0.5,0.0 -g 10 -m 63.456 -l 2.45 \
             -t 500 -d 0.5 -n 10000000 -i 10000

You can also specify a random seed using the flag -r [seed].

Will be expanded on here.

• Write simple test function
• Generating potentials