Multiple software and tools are available on MeSU Supercomputer. Some of them are provided by the Linux distribution and directly available, some others have been setup by the administrators in a shared storage and must be loaded using the Module tool.
If you need a software that is not available, please fill in a software installation request.
Module basics
Listing all available software/modules :
module avail
Loading a software environment :
module load modules_names
Example:
module load intel/intel-mpi/4.1.0.024 intel/intel-compilers-18.0/18.0
Listing loaded software environments :
module list
Unloading a software environment :
module unload module_name
Unloading all software from your environment :
module purge
List of available software
Frameworks
| Name | Version | Distribution | Description |
|---|---|---|---|
| CP2K | 5.1.2 6.1 8.2 9.1 | Module | Quantum chemistry and solid state physics |
| FDS | 6.7 | Module | Fire dynamics simulator |
| Freefem++ | 3.6 4.9 | Module | Partial Differential Equation solver |
| Gromacs | 2018 2019 2021 | Module | GROningen MAchine for Chemical Simulations |
| NAMD | 2017 | Module | Parallel molecular dynamics code |
| ORCA | 3.0.3 4.2.1 5.0.0 5.0.1 5.0.2 5.0.3 | Module | Ab initio quantum chemistry program |
| Quantum-Espresso | 6.2 6.3 6.5 6.7 7.0 | Module | Open-Source computer codes for electronic-structure calculation |
| LAMPPS | 2017 2018 | Module | Molecular Dynamic Simulation |
| OpenFOAM | 4.1 2112 | Module | Open source software for computational fluid dynamics (CFD) |
| YAMBO | 5.0 5.1 | Module | Open source software for Many-Body Perturbation Theory (MBPT) and Time-Dependent Density Functional Theory (TDDFT) |
| Matlab | R2018b R2019b R2020b R2022a | Module | Numerical computing environment |
| Wolfram Mathematica | 12.3 | Module | Numerical computing environment |
| R | 3.4.3 3.5.3 3.6.3 4.1.3 | Module | Statistical computing and graphics environment |
| JAGS | 4.3 | Module | Simulation of Bayesian hierarchical models using Markov chain Monte Carlo |
| OpenBUGS | 3.2.3 | Module | Bayesian analysis of complex statistical models using Markov chain Monte Carlo |
| Nest | 2.20 | Module | Simulator for spiking neural network models |
| Gazebo | 11.0.0 | Module | Robotics simulator |
Development tools
Compilers/Interpreters
| Name | Version | Distribution | Description |
|---|---|---|---|
| GCC | 4.8.5 | OS | GNU Compiler Collection (C/C++, Fortran) |
| GCC | 6.5.0 8.2.0 11.2.0 | Module | GNU Compiler Collection (C/C++, Fortran) |
| Intel | 2013.1.046 2016.2 2017.1 2017.2 2018.0 2018.2 2021.3 | Module | Intel Compilers (C/C++, Fortran) |
| LLVM | 7.0 10.0 | Module | LLVM C Compiler |
| Python | 2.7.13 3.4.6 | OS | Object-oriented, interpreted, and interactive programming language |
| Python | 2.7.15 3.6.2 3.9.7 | Module | Object-oriented, interpreted, and interactive programming language |
| Julia | 0.6.1 1.3.1 1.6.0 | Module | High-level, high-performance, dynamic programming language |
| Haskell (GHC) | 7.10.3 | OS | Advanced, purely functional programming language |
| Java | 1.8.0_171 | OS | General-purpose programming language that is class-based and object-oriented |
| Lua | 5.2 | OS | Lightweight, high-level, multi-paradigm programming language |
| Perl | 5.18 | OS | High-level, general-purpose, interpreted, dynamic programming language |
| CUDA | 9 10 | Module | Parallel computing platform and application programming interface (API) for Nvidia GPUs |
MPI Implementation
| Name | Version | Distribution | Description |
|---|---|---|---|
| OpenMPI | 2.1.4 3.0.0 3.1.2 3.1.5 4.0.0 4.0.3 4.1.1 4.1.2 4.1.3 (recommended) | Module | Open-source MPI implementation |
| IntelMPI | 4.1.3.048 5.1.3.181 2017.1.132 2017.2.174 2018.0.128 2018.2.199 2021.3 (recommended) | Module | Intel MPI implentation |
| SGI MPT | 2.18 | Module | SGI Message Passing Toolkit |
Libraries
Scientific libraries
| Name | Version | Distribution | Description |
|---|---|---|---|
| BLAS | 3.8 | Module | BLAS routines implementation |
| CBLAS | 20110120-7.8 | OS | CBLAS routines implementation |
| LAPACK | 3.5.0 | OS | LAPACK routines implementation |
| SCALAPACK | 2.0.2 | OS | SCALAPACK routines implementation |
| Intel MKL | 2013.1.046 2016.2 2017.1 2017.2 2018.0 2018.2 2021.3 | Module | Intel optimized Math Kernel Library (includes BLAS, CBLAS, LAPACK, SCALAPACK, FFTW) |
| ELPA | 2016.05 | OS | Eigenvalue solver |
| Eigen | 3.2.2 | OS | Eigenvalue solver library |
| MUMPS | 4.9.2 | OS | Parallel sparse direct solver |
| Pastix | 5.2.2 | OS | Parallel Sparse matriX package |
| Petsc | 3.4.3 | OS | Data structures and routines for the scalable solution of scientific applications modeled by partial differential equations |
| Petsc | 3.8 | Module | Data structures and routines for the scalable solution of scientific applications modeled by partial differential equations |
| FFTW | 2.1 3.3.5 | OS | Library for computing the discrete Fourier transform (DFT) |
| FFTW | 3.3.8 3.3.10 | Module | Library for computing the discrete Fourier transform (DFT) |
| Metis | 5.1.0 | OS | Graph-partitioning library |
| Scotch | 6.0.4 | OS | Graph-partitioning library |
| NetCDF | 4.4.1 | OS | Library for manipulating Network Common Data Form files |
| HDF | 4.2.11 | OS | Library for the Hierarchical Data Format (HDF) |
Other libraries
| Name | Version | Distribution | Description |
|---|---|---|---|
| Boost | 1.61 | OS | C++ extension library |
| Boost | 1.65 | Module | C++ extension library |