(PP19) Towards Supporting Heterogeneous Hardware in GROMACS
Scientific Software Development
TimeTuesday, June 26th3:15pm - 3:45pm
DescriptionMolecular dynamics (MD) has become a vital research method in biochemistry and materials science. As part of the Priority Programme "Software for Exascale Computing“ (SPPEXA), GROMEX aims do develop a flexible and unified tool-box in the field of MD simulations on the exascale. In MD, the fast multipole method is used to reduce the complexity of the computation of pairwise
long-range interactions. Since the problem size is typically fixed by the physical size of molecules, MD applications target strong scaling. Thus, the computational effort
per compute node is very low and MD applications tend to be latency- and synchronization-critical. To meet the requirements of latency-critical applications, we need to
consider hardware properties such as non-uniform memory access (NUMA).