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Events and Training    VeloxChem on LUMI workshop

VeloxChem on LUMI workshop

26.-27.5.2025
CSC Training Facilities, Espoo, Finland

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. The training will take place at CSC’s training facilities in Espoo, Finland, on 26-27 May 2025.

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.

Location and pricing:

The training will take at CSC Training Facilities, address: Keilaranta 14, 02150 Espoo, Finland.

Price: The training costs 120€ (excl. VAT 25,5%) for participants coming from Finnish university or institution of higher education or Finnish state research institutions or government organisations, 560€ (excl. VAT 25,5%) for others.

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)

Registration:

Register here.

Resources:

VeloxChem.org
VeloxChem GitHub
VIAMD GitHub
eChem