The team performs large-scale molecular dynamics (MD) simulations using the Nanoscale Molecular Dynamics (NAMD) program in their research. 7 NAMD is a parallel MD code designed for high performance simulation of large biomolecular systems. NAMD supports biological research measuring the dynamics of cellular processes at atomic and sub-nanosecond resolution not achievable by experimental methods.

The Roux team started NAMD code migration on the Joint Laboratory for System Evaluation testbed systems at Argonne for Aurora. Aurora will incorporate new Intel technologies such as the Intel Xe-HPC GPUs (codename Ponte Vecchio) and the Next Generation Intel Xeon Scalable processor (codename Sapphire Rapids), both equipped with high bandwidth memory designed to improve memory usage. The team uses SYCL compiled by the Data Parallel C++ (DPC++) compiler