End-User Software

Introduction

This page keeps a list of end-user (production) software ready to run on mc2.

There is no obvious classification scheme for the naming of files (executables, libraries, etc.), which depend on many factors, including the toolchains used for building the software, the target architecture, parallelization scheme, extensions, etc. For that reason, we try to adopt a designation that follows the standard EasyBuild scheme (<PackageName>/<Version-Features>) as close as possible.

End-User Software Modules

In order run software, all you have to do is to load its module and execute the desired binary. For example, in order to run a parallel version of the PWSCF code from Quantum ESPRESSO on a Compute Node, just include the following lines in a Slurm script:

module load ESPRESSO
srun pw.x < pwscf.in > pwscf.out

Sofware modules come with some basic help and discription content. Simply use the module help command:

[user@hn]$ module help VASP

------------ Module Specific Help for "VASP/6.5.1-foss-2024.05" -------------

Help
====
VASP can be executed via three alternative binaries:

 * vasp_gam - Real wave functions, psi_k,n(r), for k = Gamma = (0,0,0)
 * vasp_std - Complex (standard) wave functions, psi_k,n(r), for k <> Gamma
 * vasp_ncl - non-collinear wavefunctions (relativistic)

Visit https://www.vasp.at/wiki/ for help on the VASP software.


Featuring
=========
 * Compiled with FOSS toolchain (OpenMPI, FlexiBLAS, ScaLAPACK, MPI.FFTW)
 * Linked with Wanner90 (https://wannier.org)
 * Linked with HDF5 (https://www.hdfgroup.org)


More information
================
 * Homepage: http://www.vasp.at
 * Wiki: https://www.vasp.at/wiki

Software List

Below we keep a list the available modules which provide end-user (production) software:

Software	Arch	Module
Elk	Genoa	`Elk/10.5.16-foss-2024.05`

ESPRESSO	Genoa	`ESPRESSO/7.4.1-foss-2024.05`
	Cascadelake	`ESPRESSO/7.4.1-intel-compilers-2024.2.0`

MATLAB	Genoa	`MATLAB/R2024b-glnxa64`
	Cascadelake	`MATLAB/R2024b-glnxa64`

SIESTA	Genoa	`SIESTA/4.1.5-foss-2024.05`
	Cascadelake	`SIESTA/4.1.5-intel-compilers-2024.2.0`

VASP	Genoa	`VASP/6.5.1-foss-2024.05`
	Cascadelake	`VASP/6.5.1-GCC-13.3.0`

Additional Software

Additional, including untested, software may be avaliable. On the Head Node (Cascadelake CPU), compiled executables can be found under:

SWPATH_CASCADELAKE=/opt/apps/sw

On Compute Nodes (Genoa CPUs), executables are found under:

SWPATH_GENOA=/mnt/beegfs/apps/sw

Mind that pre-loading the appropriate module dependencies is critical for a successful execution. For instance, suppose we want to run a binary named prog.x located at /path/to/, which was compiled using the intel-compilers and FFTW modules. Something along the following lines should be executed on the shell of the Head Node:

[user@hn]$ module purge
[user@hn]$ module load intel-compilers FFTW
[user@hn]$ /path/to/prog.x > out.dat

Command 1 - Unload any loaded modules
Command 2 - Load module dependencies for prog.x
Command 3 - Program execution

Of course, only command No. 3 is stricktly necessary, provided that you have the correct modules already loaded (see Modules Section).