HANDS ON SESSION

Porting NAMD to oneAPI DPC++

The NAMD parallel molecular dynamics code is designed for high-performance simulation of large biomolecular systems; it is used for tackling biomedically relevant challenges, such as the coronavirus, by providing insight at the atomic level of detail. NAMD is an important application for the upcoming Aurora supercomputer at Argonne National Laboratory, which will be accelerated by Intel Ponte Vecchio Xe-HPC GPUs. This hands-on session will discuss in some detail the work being undertaken to port the CUDA kernels in NAMD to oneAPI DPC++ in preparation for running on Aurora.

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