(729a) Computational Chemistry Workloads via HPC Built for the Cloud

Computational simulation continues to play an increasingly critical role in the understanding and development of products and processes within the life sciences and energy sectors.

Advancements in high performance computing (HPC) in the cloud have unlocked acceleration opportunities for computational fluid dynamics, computational chemistry and molecular dynamic simulations to discover new drugs and materials.

Rescale provides access to over 100+ HPC architectures in a multi cloud environment. These include NVIDIA GPU Architectures to further accelerate workloads. This plethora of HPC infrastructure delivers the promise of right-sizing the software workload with the most cost-performant hardware, enabling computational chemistry, molecular dynamics and computational fluid dynamic (CFD) workloads from open source, custom/proprietary and commercial software vendors.

Workflows enabled by software toolkits such as Python, R, MATLAB and others are also supported within Rescale’s multi cloud environment.

In this workshop, we’ll provide a demo walkthrough of running computational chemistry codes such as GROMACS, LAMMPS or Quantum Espresso on the Rescale Platform.

“Through Rescale, we were able to draw results more than 2x faster than our existing workflow, which helped us make better business decisions.”
- Jerry Maeng Managing Director, AZothBio

“Bionano’s use of Azure on Rescale reduces compute cost for genetic disease analysis by more than 50%, compute time by 30%.”
- Mark Oldakowski, COO, Bionano