1 research outputs found
The MOLDY short-range molecular dynamics package
We describe a parallelised version of the MOLDY molecular dynamics program.
This Fortran code is aimed at systems which may be described by short-range
potentials and specifically those which may be addressed with the embedded atom
method. This includes a wide range of transition metals and alloys. MOLDY
provides a range of options in terms of the molecular dynamics ensemble used
and the boundary conditions which may be applied. A number of standard
potentials are provided, and the modular structure of the code allows new
potentials to be added easily. The code is parallelised using OpenMP and can
therefore be run on shared memory systems, including modern multicore
processors. Particular attention is paid to the updates required in the main
force loop, where synchronisation is often required in OpenMP implementations
of molecular dynamics. We examine the performance of the parallel code in
detail and give some examples of applications to realistic problems, including
the dynamic compression of copper and carbon migration in an iron-carbon alloy