
AWS Batch and Amazon ECS enable deployment of demanding HPC applications like GROMACS and RELION using managed services, eliminating the need for traditional job schedulers while optimizing cost and performance through containerization and multi-layer storage architecture.


<div><p>This article presents best practices for deploying HPC applications like GROMACS and RELION on AWS using managed services instead of traditional job schedulers.</p><ul><li>AWS Batch and ECS containers enable running demanding HPC applications without SLURM</li><li>Multi-layer storage: S3 for resilience, FSx Lustre for performance, EFS for binaries</li><li>Step Functions orchestrate jobs, attempting Spot instances first, then On-Demand fallback</li><li>Spack package manager builds application binaries in shared EFS filesystem</li><li>Single general-purpose container image simplifies deployment across applications</li><li>NICE DCV enables remote visualization for post-execution analysis</li><li>AWS CDK infrastructure-as-code enables CI/CD integration and Service Catalog delivery</li><li>Solution reduces operational costs versus traditional HPC infrastructure</li></ul><p>The architecture demonstrates how managed AWS services can replace legacy HPC infrastructure while maintaining performance and enabling cost optimization through Spot/On-Demand pricing strategies.</p></div>


Related articles