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