AWS HPC Blog
Tag: Molecular Modeling
Large scale, cost effective GROMACS simulations using the Cyclone Solution from AWS
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.
Guided multi-objective generative AI for drug design
Transforming computer-aided drug design: see how SandboxAQ leverages AWS and generative AI to explore chemical space, more intelligently generating drug candidates.
Gang scheduling pods on Amazon EKS using AWS Batch multi-node processing jobs
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.
Best practices for running molecular dynamics simulations on AWS Graviton3E
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.
Optimizing MPI application performance on hpc7a by effectively using both EFA devices
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.
Accelerating molecule discovery with computational chemistry and Promethium on AWS
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.
Save up to 90% using EC2 Spot, even for long-running HPC jobs
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.
EFA: how fixing one thing, led to an improvement for … everyone
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.
Deep-dive into Hpc7a, the newest AMD-powered member of the HPC instance family
Today we discuss the performance results we saw from the new hpc7a instance, running HPC workloads like CFD, molecular dynamics, and weather prediction codes.
How to make digital technologies for the circular economy work for your business
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.