Modules

Software is organized in modules, provided by Lmod system.

Module usage

Complex User Guide is provided by the Lmod authors here.

Basics

The list of available modules can be obtained by issuing the command:
module spider

Note

This command should be run on a compute node to get a full list of modules available on the given architecture (node type)!
The list is searchable by using the / key.

The specific module can be loaded by the load command:
module load GCC/13.2.0 OpenMPI/5.0.3

and the environment can be purged by:
module purge

Module dependency

Info

Module dependency is especially required on Helios.

Please check the example below. First, we will try to use module avail command:

$ module avail ORCA
No module(s) or extension(s) found!
Additional ways to search for software:
* Use "module spider" to find all possible modules and extensions.
* Use "module keyword key1 key2 ..." to search for all possible modules matching any of the "keys".
See the PLGrid documentation at https://guide.plgrid.pl/ for more information on searching modules.
If then you still miss software, contact PLGrid HelpDesk via https://helpdesk.plgrid.pl/.

Now we will use module spider command, like output from module avail suggest:

$ module spider ORCA
----------------------------------------------------------------------------------------
  ORCA:
----------------------------------------------------------------------------------------
(...)

     Versions:
        ORCA/5.0.4
        ORCA/6.0.0

----------------------------------------------------------------------------------------
  For detailed information about a specific `ORCA` package (including how to load the modules) use the module's full name.
  Note that names that have a trailing (E) are extensions provided by other modules.
  For example:

     $ module spider ORCA/6.0.0

Next, we will use the module spider ORCA/6.0.0 command to clarify the version, like module spider suggest:

$ module spider ORCA/6.0.0

----------------------------------------------------------------------------------------
  ORCA: ORCA/6.0.0
----------------------------------------------------------------------------------------
(...)
    ########## IMPORTANT - DEPENDENCY LOAD NEEDED ##########

    You will need to load all module(s) on any one of the lines below before the "ORCA/6.0.0" module is available to load.

      GCC/13.2.0  OpenMPI/5.0.3
(...)

Finally we will use command module load GCC/13.2.0 OpenMPI/5.0.3 ORCA/6.0.0 like module spider suggest to load ORCA software in version 6.0.0:

$ module load GCC/13.2.0 OpenMPI/5.0.3 ORCA/6.0.0
 GCCcore/13.2.0 loaded.
 zlib/1.2.13 loaded.
 binutils/2.40 loaded.
 GCC/13.2.0 loaded.
 libfabric/1.15.2.0 loaded.
 craype-network-ofi loaded.
 OpenMPI/5.0.3 loaded.
 OpenBLAS/0.3.24 loaded.
 FlexiBLAS/3.3.1 loaded.
 FFTW/3.3.10 loaded.
 FFTW.MPI/3.3.10 loaded.
 ScaLAPACK/2.2.0-fb loaded.
 xtb/6.7.1-ec4f388 loaded.
To run ORCA please use command "$ORCA" instead "orca", Eg. "$ORCA input.inp"
 ORCA/6.0.0 loaded.

More about 'module spider' command can be found in Lmod documentation.

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