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Universal MLIPs on HPC: hands-on
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Universal MLIPs on HPC: hands-on
  • Background: universal MLIPs
  • Webinar slides
  • Before you start
  • Arrhenius setup
  • JUPITER setup: native LAMMPS and ALCHEMI
  • Leonardo setup: A100 single-GPU route
  • Open a notebook from your computer
  • A1 Batched relaxation for screening
  • A2 Orb-v3, MatGL and dispersion
  • A3 MatGL: relaxation, MD, lattice benchmark and training
  • A4 Train and fine-tune a potential
  • A5 NEB: migration barriers with MLIPs
  • A6 One model for materials and molecules: Orb and UMA
  • B1 The MACE potential and the two MD engines
  • B2 Build the ALCHEMI image
  • B3 Build native LAMMPS with ML-IAP, Kokkos, and MPI
  • B4 Simulate silicon with MACE
  • B5 Batch independent trajectories on one GPU
  • B6 Run the same silicon case with LAMMPS
  • B7 Read a completed shared-GPU benchmark
  • B8 One silicon simulation on more than one GPU
  • Quick reference
  • Choosing an MLIP
  • Environment variables
  • Instructor guide
  • Limits and provenance
  • Further reading
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EuroHPC Joint Undertaking HPC in Europe EuroCC 3 Linköping University RISE Research Institutes of Sweden Swedish Research Council Vinnova
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