Best practices for running molecular dynamics simulations on AWS Graviton3E
HPC Blog
This article discusses best practices for running molecular dynamics simulations on AWS Graviton3E instances using popular tools like GROMACS and LAMMPS. It provides performance benchmarks and recommendations for optimal configurations.
Specifically, the article covers:
- Architecture using AWS ParallelCluster to deploy and manage HPC clusters on AWS with Hpc7g instances powered by Graviton3E processors
- Recommended development tooling: Arm Compiler for Linux (ACfL), Arm Performance Libraries (ArmPL), and Open MPI
- Performance benchmarks for GROMACS with different compilers, SIMD settings (SVE vs. NEON/ASIMD), and test cases, showing best performance with ACfL and SVE
- Performance benchmarks for LAMMPS with different compilers, showing better single-node performance with ACfL but better multi-node scalability with GCC
- Conclusion highlighting the performance benefits of Graviton3E instances and the recommended toolchain for molecular dynamics workloads
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