Old Dominion University helps to modernize quantum chemistry software for 140,000 researchers with AWS

This article describes how Old Dominion University modernized GAMESS, a 40-year-old quantum chemistry software used by 140,000 researchers, by containerizing it and deploying it on AWS cloud infrastructure.

• GAMESS containerized into separate CPU and GPU-optimized versions for cloud deployment
• Uses AWS PCS with Slurm for HPC job orchestration on EC2 instances
• Validation tests confirmed computational accuracy matches traditional installations
• Enables reproducible results across different hardware and research environments
• Supports drug discovery workflows by automating molecular conformation refinement
• ARM-optimized container planned for AWS Graviton with potential 30% energy efficiency gains
• Demonstrates blueprint for modernizing legacy HPC applications to cloud-native environments

This project shows how universities can successfully migrate complex legacy HPC software to AWS while maintaining scientific accuracy and enabling global researcher collaboration.