A suggested list of topics to familiarize attendees with concepts relevant at the intersection of molecular sciences and HPC, is given below:
- Portable intranode parallel programming models and instruction vectorization (e.g., OpenMP, SYCL, CUDA, HIP, etc.)
- Distributed memory programming models (e.g., MPI, PGAS, socket communication)
- Mathematical libraries for HPC
- Domain specific community-driven library initiatives for atomistic and/or quantum mechanical simulations of chemical systems and materials
- Scalable and robust I/O performance
- Performance modeling, analysis, assessment, and tuning
- Best practices in modern software engineering
- Workflows, schemas, datasets, data and code repositories
- Elements for successful computational proposal writing
- Applications using HPC and scalable applications