diff --git a/docs/software-modules.md b/docs/software-modules.md
index 18b08803817aad2f10b8a748c06e07d7b9478aa7..fca47cbf5c1f4969f84bde5d2564de2876d9f02c 100644
--- a/docs/software-modules.md
+++ b/docs/software-modules.md
@@ -106,34 +106,44 @@ If you are looking for a particular piece of software that you know the name of,
```
$ module spider LAMMPS
-----------------------------------------------------------------------------
- LAMMPS:
-----------------------------------------------------------------------------
+-----------------------------------------------------------------------------------------
+ LAMMPS: LAMMPS/7Jan2022
+-----------------------------------------------------------------------------------------
Description:
- LAMMPS is a classical molecular dynamics code, and an acronym for
- Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has
- potentials for solid-state materials (metals, semiconductors) and
- soft matter (biomolecules, polymers) and coarse-grained or mesoscopic
- systems. It can be used to model atoms or, more generically, as a
- parallel particle simulator at the atomic, meso, or continuum scale.
- LAMMPS runs on single processors or in parallel using message-passing
- techniques and a spatial-decomposition of the simulation domain. The
- code is designed to be easy to modify or extend with new
- functionality.
+ LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale
+ Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for
+ solid-state materials (metals, semiconductors) and soft matter (biomolecules,
+ polymers) and coarse-grained or mesoscopic systems. It can be used to model atoms
+ or, more generically, as a parallel particle simulator at the atomic, meso, or
+ continuum scale. LAMMPS runs on single processors or in parallel using
+ message-passing techniques and a spatial-decomposition of the simulation domain.
+ The code is designed to be easy to modify or extend with new functionality.
- Versions:
- LAMMPS/24Dec2020-CUDA
- LAMMPS/24Dec2020
- LAMMPS/29Oct2020-CUDA
- LAMMPS/29Oct2020
+ Properties:
+ Built with GPU support
-----------------------------------------------------------------------------
- For detailed information about a specific "LAMMPS" 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:
+ You will need to load all module(s) on any one of the lines below before the "LAMMPS/7Jan2022" module is available to load.
- $ module spider LAMMPS/29Oct2020
-----------------------------------------------------------------------------
+ Stages/2022 GCC/11.2.0 ParaStationMPI/5.5.0-1
+
+ Help:
+ Description
+ ===========
+ LAMMPS is a classical molecular dynamics code, and an acronym
+ for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has
+ potentials for solid-state materials (metals, semiconductors) and soft matter
+ (biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be
+ used to model atoms or, more generically, as a parallel particle simulator at
+ the atomic, meso, or continuum scale. LAMMPS runs on single processors or in
+ parallel using message-passing techniques and a spatial-decomposition of the
+ simulation domain. The code is designed to be easy to modify or extend with new
+ functionality.
+
+
+ More information
+ ================
+ - Homepage: https://lammps.sandia.gov/
+ - Site contact: Support <sc@fz-juelich.de>
```
@@ -149,28 +159,27 @@ extension(s) exist but cannot be loaded as requested: "LAMMPS"
`module spider` with a specific module version provides details on how the module can be loaded:
```
-$ module spider LAMMPS/24Dec2020
+$ module spider LAMMPS/7Jan2022
-----------------------------------------------------------------------------
- LAMMPS: LAMMPS/24Dec2020
-----------------------------------------------------------------------------
+-----------------------------------------------------------------------------------------
+ LAMMPS: LAMMPS/7Jan2022
+-----------------------------------------------------------------------------------------
Description:
- LAMMPS is a classical molecular dynamics code, and an acronym for
- Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has
- potentials for solid-state materials (metals, semiconductors) and
- soft matter (biomolecules, polymers) and coarse-grained or mesoscopic
- systems. It can be used to model atoms or, more generically, as a
- parallel particle simulator at the atomic, meso, or continuum scale.
- LAMMPS runs on single processors or in parallel using message-passing
- techniques and a spatial-decomposition of the simulation domain. The
- code is designed to be easy to modify or extend with new
- functionality.
+ LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale
+ Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for
+ solid-state materials (metals, semiconductors) and soft matter (biomolecules,
+ polymers) and coarse-grained or mesoscopic systems. It can be used to model atoms
+ or, more generically, as a parallel particle simulator at the atomic, meso, or
+ continuum scale. LAMMPS runs on single processors or in parallel using
+ message-passing techniques and a spatial-decomposition of the simulation domain.
+ The code is designed to be easy to modify or extend with new functionality.
+ Properties:
+ Built with GPU support
- You will need to load all module(s) on any one of the lines below before the "LAMMPS/24Dec2020" module is available to load.
+ You will need to load all module(s) on any one of the lines below before the "LAMMPS/7Jan2022" module is available to load.
- GCC/9.3.0 ParaStationMPI/5.4.7-1
- Intel/2020.2.254-GCC-9.3.0 ParaStationMPI/5.4.7-1
+ Stages/2022 GCC/11.2.0 ParaStationMPI/5.5.0-1
Help:
Description
@@ -189,24 +198,23 @@ $ module spider LAMMPS/24Dec2020
More information
================
- Homepage: https://lammps.sandia.gov/
- - Site contact: a.kreuzer@fz-juelich.de
+ - Site contact: Support <sc@fz-juelich.de>
```
-The problem is that LAMMPS is only available in toolchains which include ParaStationMPI.
+The problem is that LAMMPS is only available in particular toolchain which includes Stages/2022, GCC/11.2.0, ParaStationMPI/5.5.0-1.
We could simply reload the MPI module rather than having to reload the entire toolchain, but this can sometimes come with unintended consequences, where what is loaded in a `module load` command is not necessarily unloaded while swapping modules.
For this reason, we also do not recommend using the `module unload` command, although it is available.
We would recommend to unload (almost) all modules and start with a fresh environment, using `module purge`:
```
$ module purge
-$ module load GCC
-$ module load ParaStationMPI
+$ module load Stages/2022
+$ module load GCC/11.2.0
+$ module load ParaStationMPI/5.5.0-1
$ module load LAMMPS
```
-
-
The `module` command is part of the Lmod software package.
It comes with its own help document which you can access by running `module help` and a [user guide is available online](https://lmod.readthedocs.io).