βπ» This tutorial requires that you have a user account at CSC that is a member of a project that has access to the Puhti service.
ssh <username>@puhti.csc.fi # replace <username> with your CSC username, e.g. myname@puhti.csc.fi
module
command! Check out which modules are loaded as default as you login to Puhti:module list
π¬ Letβs imagine that you want to do some molecular dynamics simulations using the Gromacs application.
module spider gromacs
βπ» This might take a while as the command searches through all the available modules.
π¬ The list can be quite long. You can go to the next line with Enter, or stop viewing by typing q
).
module avail gromacs
π‘ Tip: Another quick way to list the available versions is by typing the load command until the module name and then hit TAB
twice:
$ module load gromacs # and here double press TAB
gromacs gromacs/2022.3 gromacs-env/2021-gpu
gromacs/2021.4-plumed gromacs/2022.4 gromacs-env/2022
gromacs/2021.5 gromacs-env gromacs-env/2022-gpu
gromacs/2021.6 gromacs-env/2020
gromacs/2022.2 gromacs-env/2021
module load gromacs
module list
compared to the first try? Try this again:module list
βπ» If no version is given in the module command, the default version is loaded.
module load gromacs/2021.6
module list
module purge # Purge all (non-sticky) modules
module list # List the loaded modules
module load StdEnv # Load the default module environment
module list # List the loaded modules
π If actually using Gromacs in Puhti, you would run the application as a batch job through the queueing system, which will be discussed in detail later.
π Check out an example batch job script for Gromacs to see how the module is recommended to be loaded (module load gromacs-env
loads the latest minor release of a specific year).
π¬ Using an older version of a module is usually possible
π¬ As an example, you can try to load an old version of Gromacs from 2020.
gromacs/2020.5
module cannot be loaded in the default environment since it has different dependencies. Check with the module spider
command which other modules are needed for the older version:module spider gromacs/2020.5
gromacs/2020.5
module purge
module load gcc/9.4.0
module load openmpi/4.1.4
module load gromacs/2020.5
module list
βπ» It is generally best to use the latest versions since they typically are more performant than old ones and may have useful new features.