Update software-modules.md

59e586d7 · Ilya Zhukov · 93f89f27 · 59e586d7
Commit 59e586d7 authored 8 months ago by Ilya Zhukov
--- 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
+      LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale
-      Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has
+      Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for
-      potentials for solid-state materials (metals, semiconductors) and
+      solid-state materials (metals, semiconductors) and soft matter (biomolecules,
-      soft matter (biomolecules, polymers) and coarse-grained or mesoscopic
+      polymers) and coarse-grained or mesoscopic systems. It can be used to model atoms
-      systems. It can be used to model atoms or, more generically, as a
+      or, more generically, as a parallel particle simulator at the atomic, meso, or
-      parallel particle simulator at the atomic, meso, or continuum scale.
+      continuum scale. LAMMPS runs on single processors or in parallel using
-      LAMMPS runs on single processors or in parallel using message-passing
+      message-passing techniques and a spatial-decomposition of the simulation domain.
-      techniques and a spatial-decomposition of the simulation domain. The
+      The code is designed to be easy to modify or extend with new functionality.
-      code is designed to be easy to modify or extend with new
-      functionality.
-     Versions:
+    Properties:
-        LAMMPS/24Dec2020-CUDA
+      Built with GPU support
-        LAMMPS/24Dec2020
-        LAMMPS/29Oct2020-CUDA
-        LAMMPS/29Oct2020
----------------------------------------------------------------------------
+    You will need to load all module(s) on any one of the lines below before the "LAMMPS/7Jan2022" module is available to load.
-  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:
-     $ 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
+      LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale
-      Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has
+      Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for
-      potentials for solid-state materials (metals, semiconductors) and
+      solid-state materials (metals, semiconductors) and soft matter (biomolecules,
-      soft matter (biomolecules, polymers) and coarse-grained or mesoscopic
+      polymers) and coarse-grained or mesoscopic systems. It can be used to model atoms
-      systems. It can be used to model atoms or, more generically, as a
+      or, more generically, as a parallel particle simulator at the atomic, meso, or
-      parallel particle simulator at the atomic, meso, or continuum scale.
+      continuum scale. LAMMPS runs on single processors or in parallel using
-      LAMMPS runs on single processors or in parallel using message-passing
+      message-passing techniques and a spatial-decomposition of the simulation domain.
-      techniques and a spatial-decomposition of the simulation domain. The
+      The code is designed to be easy to modify or extend with new functionality.
-      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
+      Stages/2022  GCC/11.2.0  ParaStationMPI/5.5.0-1
-      Intel/2020.2.254-GCC-9.3.0  ParaStationMPI/5.4.7-1
    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 Stages/2022
-$ module load ParaStationMPI
+$ 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).