Loading Software Environments Using Modules

We use Lua based modules (Lmod) for packaging software environments on our systems including compilers, MPI, CUDA, debuggers, performance tools or math libraries.

A comprehensive list of all software modules may be found here.

Basic Lmod Commands

The table below summarizes the most common Lmod module commands. Full documentation for Lmod modules can be found at: lmod.readthedocs.io/en/latest/010_user.html.

Module Command	Shortcut	Description

Module Command	Shortcut	Description
module avail	ml avail	List available modules
module -d avail	ml -d avail	List only default modules
module overview \| module ov	ml ov	List available modules by short names with number of versions.
module list	ml	Show modules currently loaded
module load package module add package	ml package ml load package ml add package	Load a selected module
module unload package module rm package	ml unload package ml rm package ml -package	Unload a previously loaded module
module swap package1 package2	ml swap package1 package2	Unload package1 and load package2
module purge	ml purge	Unload all loaded modules
module reset	ml reset	Reset loaded modules to system defaults
module display package module show package	n/a ml show package	Display the contents of a selected module
module spider	ml spider	List all modules (not just available ones)
module spider package	ml spider package	Display description of a selected module
module keyword key	ml keyword key	Search for available modules by keyword
module, module help	ml help	Display help, usage information for modules
module use path	ml use path	Add path to the MODULPATH search path

Gateway Modules

To minimize the output of module avail, we use so called gateway modules, which change the search path for module files. Most of the software we provide is installed using EasyBuild. Therefore, we follow the naming of EasyBuild for the categories. The initial module avail output will look like this:

[n2login6 ~]$ ml avail

-------------------------- Gateway- and basic modules --------------------------
DefaultModules (L) data (G) math (G) system (G)
all (G) devel (G) mpi (G) toolchains (G)
bio (G) fpga (*,G) numlib (G) tools (G)
chem (G) lang (G) pc2fs (L) vis (G)
compilers (G) lib (G) slurm/21.08.6 (L)

Where:
*: built for host, native FPGA and offload to FPGA
G: Gateway Module
L: Module is loaded

Additional ways to search for software:

Use "find_modules" 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 PC2 documentation at https://doku.pc2.uni-paderborn.de for more information on searching modules.
If then you still miss software, contact PC2 User Support.

Loading for example the gateway module chem changes the Lmod search path and you will see now all available software packages from the category chem:

[n2login6 ~]$ ml ov

----------- Chemistry, Computational Chemistry and Quantum Chemistry -----------
CP2K (1) QuantumESPRESSO (2) gaussian/g16 (2) turbomole (2)
LAMMPS (1) ams (1) kim-api (1) xtb (1)
Libint (2) gaussian/g03 (1) libxc (3) yaff (1)
PLUMED (2) gaussian/g09 (2) orca (1)

-------------------------- Gateway- and basic modules --------------------------
DefaultModules (1) compilers (1) lang (1) numlib (1) toolchains (1)
all (1) data (1) lib (1) pc2fs (1) tools (1)
bio (1) devel (1) math (1) slurm (1) vis (1)
chem (1) fpga (1) mpi (1) system (1)

Central Spider Cache

We provide a central spider cache which is updated each 5 minutes to accelerate the speed of module avail and module spider

Searching Modules

We provide a script to ease searching of modules.