With the plethora of future applications of carbon nanotube materials rapidly being realized and exploited, we are pursuing fundamental studies of structural, dynamic, and energetic properties of model single-walled carbon nanotubes in pure water and in aqueous solutions of simple inorganic salt, sodium chloride (NaCl) and sodium iodide (NaI). Our transformative research is supported and made possible because of a hybrid combination of resources at Oak Ridge National Lab such as the GPU cluster Keeneland for FEN ZI GPU molecular dynamics simulations of mean force calculations and the data-intensive cluster Nautilus for the data analysis of the GPU-computed potentials of mean force. In this talk we dive deep into the various key aspects of CNT simulations on hybrid resources. Come and learn some of the underlying challenges and get the latest solutions devised to tackle both algorithmic and scientific challenges of CNT simulations and their heterogeneous workflows with GPUs.
GPU enabled simulation of fully atomistic macromolecular simulation is rapidly gaining momentum, enabled by the massive parallelism and due to parallelizability of various components of the underlying algorithms and methodologies. The massive parallelism in the order of several hundreds to few thousands of cores, presents opportunities as well poses implementation challenges. In this talk dive deep into the various key aspects of simulation methodologies of macro molecular systems specifically adapted to GPUs. Learn some of the underlying challenges and get the latest solutions devised to tackle them in the FEN ZI code for fully atomistic macromolecular simulations.