FAQ

HAL’s MD package allowed me to do simulations of breath-taking quality and I have obtained new scientific insight. How shall I give credit to your work?

Please acknowledge the use of HAL’s MD package in your publications by citing our article:

P. H. Colberg and F. Höfling, Highly accelerated simulations of glassy dynamics using GPUs: Caveats on limited floating-point precision, Comput. Phys. Commun. 182, 1120 (2011).

Why does HALMD abort with “[ERROR] potential energy diverged”?

An infinite potential energy sum of one or more particles indicates that the integration time-step is too large.

Try lowering the --timestep value.

Linking fails with: undefined reference to `boost::filesystem3::detail::copy_file(...)’

Check that the ABI version of the installed Boost C++ library conforms to C++11. This can be achieved by building Boost C++ with the GCC option --std=c++11.