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, 26th:

12-13:00: Lunch

13:00-14:30: Introduction to VeloxChem

• General philosophy, resources

             VeloxChem for QM

• Building a molecule object
• Optimize a molecular structure
• Calculate an IR and UV/ECD spectra

14:30-14:45: Coffee break

14:45-18:00: VeloxChem for MD

• Generate a force-Field with VeloxChem
• Fit dihedral angle
• Perform an MD simulation
• Find unique conformers
• Calculate an Boltzman averaged spectra

Tuesday, 27th:

09:00-10:00: VIAMD with VeloxChem

• Run VeloxChem via input file and visualization with VIAMD

10:00-10:15: Coffee break

10:15-12:30: VeloxChem in LUMI

• Setup slurm jobs on LUMI
• Optimize resources

12:30->: Lunch
Lunches and coffees are covered by the fee.

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