Home › Trainings › VeloxChem on LUMI workshop

VeloxChem on LUMI workshop

This workshop introduces participants to quantum chemistry simulations using VeloxChem on the LUMI supercomputer, with a focus on utilizing the GPU resources on LUMI-G for high-performance electronic structure calculations.

Target audience:

Researchers and students in computational chemistry and molecular simulations, particularly those interested in utilizing LUMI’s GPU resources for electronic structure and molecular dynamics simulations.

Prerequisites:

Basic knowledge of quantum chemistry and molecular simulations.  Some experience with Python is beneficial but not required, as most exercises will be conducted through Jupyter Notebooks.

Learning goals:

Participants will learn how to:

  • Use Jupyter Notebooks for setting up and running quantum chemical calculations with VeloxChem
  • Submit and manage large-scale calculations on LUMI’s GPU nodes using Slurm
  • Visualize and analyze results using VIAMD

Workshop Agenda

Monday, May 26 (Afternoon)

  • General Presentation of VeloxChem (Patrick Norman)
  • Philosophy and key concepts
  • Jupyter Notebook Session
  • VeloxChem for QM (Patrick Norman)
  • Building a molecule object
  • Optimizing a molecular structure
  • Calculating IR and UV/ECD spectra
  • VeloxChem for MD (Mathieu Linares)
  • Generating a force field with VeloxChem
  • Fitting a dihedral angle
  • Running an MD simulation
  • Identifying unique conformers
  • Computing a Boltzmann-averaged spectrum

Tuesday, May 27 (Morning)

  • Running VeloxChem via Input Files & Visualization with VIAMD
  • Hands-on practice with input files
  • Visualization using VIAMD
  • Running VeloxChem on LUMI & submitting jobs via SLURM

Lecturers: Dr. Mathieu Linares and Prof. Patrick Norman  (KTH, Stockholm)

Resources:
VeloxChem.org, https://veloxchem.org
VeloxChem GitHub, https://github.com/VeloxChem/VeloxChem
VIAMD GitHub, https://github.com/scanberg/viamd
eChem, https://kthpanor.github.io/echem/docs/intro.html