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 the GROMACS 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 leverages 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 setup and run particle simulations using the NB-LIB API, which is available in the GROMACS 2021 release. They will also discuss ongoing and planned work to expose more aspects of GROMACS performance and enable more varieties of workflows.
2019-now: Research software engineer at PDC, KTH
2018-2019: Postdoc in biophysics at Stockholm University. Topic: Driving molecular simulations with experimental data
2011-2017: PhD in biochemistry and molecular biophysics at University of Pennsylvania. Topic: Predicting the effect of kinase mutations using molecular dynamics and machine learning
2008-2011: BS Computational mathematics, BS Biochemistry at The University of Texas at Austin. Research topic: organic and bio-organic semi-syntheses
2018-now: Computational scientist at CSCS Lugano
2016-2018: Postdoc in theoretical chemistry at Stanford University. Topic: GPU accelerated electronic structure simulations
2012-2016: PhD in theoretical chemistry at ETH Zurich. Topic: Density matrix renormalization group and tensor network state algorithms for quantum chemical wavefunction simulations
2010-2012: MSc Physics, ETH Zurich
2009: Erasmus exchange semester at University of Cambridge, UK Bachelor thesis: Scaled grids for quantum scattering problems
2006-2010: BSc Interdisciplinary sciences, ETH Zurich
Register for webinar
Title: NB-LIB: A performance portable library for computing forces and energies of multi-particle systems