BioExcel is organizing a webinar on NB-LIB: A performance portable library for computing forces and energies of multi-particle systems
As computers become more specialized there is much ongoing work to optimize for next-generation, Exascale systems. One code currently undergoing such efforts is GROMACS, which has a long track record as a widely used and highly performant HPC code.
The core functionality of NB-LIB (NonBonded-LIBrary) is the ability to calculate forces and energies for multiparticle systems, which has applications in a number of scientific disciplines. The goal of NB-LIB is to make the cutting-edge performance of GROMACS available through a high-level C++ API that exposes machinery for computing atomistic forces through a minimal interface. Additionally, NB-LIB provides an intuitive API to describe systems and implement novel simulation workflows that leverage the current performance of GROMACS, as well as future performance gains.
In this webinar, Dr. Joe Jordan of KTH and Dr. Sebastian Keller of CSCS will give an overview of how to set up and run particle simulations using the NB-LIB API.