An accurate understanding of phenomena occurring at the quantum scale can be
achieved by considering a model representing the electronic structure of the
atoms involved. The Car-Parrinello *ab initio* Molecular Dynamics (CPAIMD)
method [1,2,3,4] is one such algorithm which has been
widely used to study systems containing atoms. The implementation of
CPAIMD in CHARM++ is called OPENATOM [5,6]. To
achieve a fine-grained parallelization of CPAIMD, computation in OPENATOM is
divided into a large number of virtual processors which enables scaling to tens
of thousands of processors. We will look at the parallel implementation of this
technique, understand its computational phases and the communication involved
and then analyze the benefit from topology-aware mapping of its objects.

Nikhil Jain 2015-08-14