NAMD Molecular Dynamics Simulations (EMEA)
Molecular dynamics simulations with NAMD bridge structural data and biological function, providing a “computational microscope” that offers an atomic-scale view of the mechanical foundations of life. This talk will discuss using oneAPI in NAMD to support Intel PVC GPUs for fast, scalable simulations on ALCF Aurora and TACC Stampede 3 supercomputers. Development has included porting CUDA kernels to SYCL, using oneDPL for collective primitives, and using oneMKL for math library support. Maintaining the different code paths in NAMD to support GPU acceleration for different device architectures is an ongoing challenge.
