BioMonth - CSC supercomputing and data management for bioscientists

Modules in Puhti

This tutorial requires that you have a user account at CSC and it is a member of a project that has access to Puhti service.

1. Log in to Puhti with your user credentials.

   ssh <your_csc_username>@puhti.csc.fi
   

2. Check out which modules are loaded:

   module list
   

3. Check what versions are available for Gromacs (note, that this might take a while, as the command searches through all the available modules):

   module spider gromacs
   

4. Check the recommended versions (=versions compatible with your current environment):

   module avail gromacs-env
   

5. Load the gromacs-env module, and check the loaded modules list again.

   module load gromacs-env
   module list
   

   Do you notice any changes?

6. Switch to the GPU version of Gromacs, and check the situation.

   module load gromacs-env/2020-gpu
   module list
   

7. Unload all modules:

   module purge
   

8. Check the example batch job script for Gromacs to see how the module is recommended to be loaded there (first two lines after the #SBATCH commands and comments).

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