Tag: Molecular Modeling

Proteins hold the secrets of life, if only we can study them in sufficient detail. Learn how a team at Max Planck leveraged AWS Spot Instances with Cyclone to run massive GROMACS simulations and push the boundaries of biophysics.

Transforming computer-aided drug design: see how SandboxAQ leverages AWS and generative AI to explore chemical space, more intelligently generating drug candidates.

AWS Batch multi-node parallel jobs can now run on Amazon EKS to provide gang scheduling of pods across nodes for large scale distributed computing like ML model training. More details here.

If you run molecular dynamics simulations, you need to read this. We walk through running benchmarks of popular apps like GROMACS and LAMMPS on new Hpc7g instances and Graviton3E processors. The results – up to 35% better vector performance versus Graviton3! Learn how to optimize your own workflows.

Get the inside scoop on optimizing your MPI apps and configuration for AWS’s powerful new Hpc7a instances. Dual rail gives these instances huge networking potential @ 300 Gb/s – if properly used. This post provides benchmarks, sample configs, and real speedup numbers to help you maximize network performance. Whether you run weather simulations, CFD, or other HPC workloads, you’ll find practical tips for your codes.

Interested in performing high-accuracy computational chemistry simulations faster? Check out this new post about Promethium, a solution from QC Ware that leverages AWS to accelerate simulations by up to 100x.

New OS-level checkpointing tools can let you run existing HPC codes on EC2 Spot instances with minimal impact from interruptions. Read on for the details.

Today, we’re diving deep into the open-source frameworks that move MPI messages around, and showing you how work we did in the Open MPI and libfabrics community lead to an improvement for EFA users – and everyone else, too.

Today we discuss the performance results we saw from the new hpc7a instance, running HPC workloads like CFD, molecular dynamics, and weather prediction codes.

In this post, we discuss the benefits of digital technology for the circular economy, and show how businesses can implement these technologies to get the most out of them for the wellbeing of everyone.