Current Trends
in Theoretical Chemistry VII
4-8 September 2016, Kraków, Poland






PLGrid Workshop

Niedoida Workshop



CTTC VII: PLGrid Workshop - Computational chemistry calculations in PLGrid Infrastructure

Date: 8 Sep 14:00-16:00

Venue: Computer room no 114, first floor, Faculty of Chemistry building, Ingardena 3.

The PLGrid Infrastructure provides Polish researches with powerful computational infrastructure which is based on HPC clusters located in five HPC centres, coordinated by Academic Computer Centre CYFRONET AGH. One of main groups of HPC users are computational chemists who tackle resources demanding scientific problems. During PLGrid workshop at CTTCVII participants are going to run computational chemistry simulations using various quantum chemistry packages (i.a. Gaussian, ADF, Turbomole, Jaguar, Molpro) on Prometheus, the most powerful polish supercomputer.

Workshop's agenda:

  • HPC clusters at ACC Cyfronet AGH
    • available resources
    • access to clusters
    • data transfer
  • software environment management using Modules/Lmod framework
  • running computations on HPC clusters
    • batch scripts
    • sequential and parallel runs
    • interactive tasks
    • efficient usage of SLURM and PBS queuing systems in computational chemistry calculations
  • documentation and users' support
  • PLGrid Infrastructure

Workshop's materials

Workshop's materials can be downloaded using links: