Software available on the HPC service

The applications, compilers, libraries and tools available on the HPC system are managed by the modules environment. A list of the available modules can be found in the tables below or by using the `module avail` command.

Request for new applications/libraries

If you would like a library or application installed centrally, please email the HPC team with the following information:

the name of the library/application
a link to the website of the library/application
the reason you would like to have it installed
any specific requirements, e.g. double precision, enabled features
any additional information you may have in how to install the library/application

Outstanding requests

Application Name	Version	Comments
GamessUS	2012-R1	Available under untested applications (module load untested)

Applications

Installed

Application	Version(s)	Description	Supported Hardware	License
Converge CFD	2.4.25	A CFD software with truly autonomous meshing capabilities that eliminate the grid generation bottleneck from the simulation process.	x86	Licensed
IGV	2.4.3	The Integrative Genomics Viewer (IGV) is a high-performance visualization tool for interactive exploration of large, integrated genomic datasets. It supports a wide variety of data types, including array-based and next-generation sequence data, and genomic annotations.		MIT License
VMD	1.9.2	Molecular visualization program		UIUC Open Source License
Amber	16	Amber refers to two things: a set of molecular mechanical force fields for the simulation of biomolecules; and a package of molecular simulation programs.	x86, GPU	Campus site license
Ansys	15.07, 16.1, 16.2, 17.0	Engineering simulation software	x86	Campus site license
ORCA	3.0.3, 4.0.4, 4.1.0, 4.1.1	ORCA is an ab initio quantum chemistry package	x86
Patchelf	0.8	PatchELF is a small utility to modify the dynamic linker and RPATH of ELF executables.	x86
NAMD	2.12, 2.8 (plumed 1.3), 2.9 (plumed 2.3)	NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems	x86	Proprietary, freeware for noncommercial use
CP2K	3.0	CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems	x86	Open source
Bowtie	1.1.2	Bowtie is an ultrafast, memory-efficient short read aligner. It aligns short DNA sequences (reads) to the human genome at a rate of over 25 million 35-bp reads per hour. Bowtie indexes the genome with a Burrows-Wheeler index to keep its memory footprint	x86	Open Source
NWChem	6.5	NWChem is an ab initio computational chemistry software package which also includes quantum chemical and molecular dynamics functionality	x86	Open Source
CASTEP	8.0, 16.11	A leading code for calculating the properties of materials from first principles.		UK Academic License
COMSOL	5.1	Finite element analysis, solver and Simulation software / FEA Software package for various physics and engineering applications, especially coupled phenomena, or multiphysics.	x86	Group license, FlexLM
CPLEX	12.6.1, 12.7.0	IBM® ILOG® CPLEX® Optimization Studio is an analytical decision support toolkit for rapid development and deployment of optimization models using mathematical and constraint programming. It combines an integrated development environment (IDE) with the powerful Optimization Programming Language (OPL) and high-performance ILOG CPLEX optimizer solvers.	x86	Academic License
Crystal	Crystal09	A computational tool for solid state chemistry and physics
Gaussian	Gaussian 16, Gaussian09 D.01 (with Linda)	A computational chemistry application for electronic structure modeling		Site license
Gaussian	Gaussian 16, Gaussian09 D.01 (with Linda)	A computational chemistry application for electronic structure modeling		Site license
Gromacs	5.0.2, 2016.4	A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.		GNU Lesser General Public License
IDL	8.5	Interactive Data Language	x86	Site licenses (Astrophysics)
Matlab	2018b, 2017b, 2016b, 2015b, 2014b	A high-level programming language and interactive development tool		University of Bath, Campus License
OpenFOAM	2.3.x-svn-06112014	An application for Computational Fluid Dynamics		GNU General Public Licence
PhyloBayes	4.1b, 4.1c, mpi1.6j		x86
Quantum Espresso	5.1,5.2.0	An integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale		GNU General Public Licence
R	3.1.2, 3.3.0, 3.3.1 ,3.4.0, 3.4.3	A programming language and software environment for statistical computing and graphics		Open-source
Stata	14	A general-purpose statistical software package	x86
Tensorflow	1.2.1(cpu), 1.3.0(gpu)	An open-source machine learning framework	x86,GPUs	Open-source
TRACE	8.2, 9.0.411, 9.1.519	The CFD solver TRACE is specifically aimed at simulation flow in turbo machinery	x86
VASP	5.3.5, 5.4.1 (GPU)	Atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics		Group licenses

Development

Tools

Tools	Version(s)	Description	Supported Hardware	License
GaussView	GaussView 6	A computational chemistry application for electronic structure modeling		Site license
Mozilla Firefox	45.8.0	Web browser	x86	Open-source
Allinea DDT/MAP	4.2	Application suite for profiling and debugging programs
HDF5	1.8.17	HDF5 is a data model, library, and file format for storing and managing data.		BSD-style open source license
netCDF	4.3.1.1, 4.4.1	NetCDF (network Common Data Form) is a set of software libraries and machine-independent data formats that support the creation, access, and sharing of array-oriented scientific data	x86	Open Source
ParaView	4.3.1	ParaView is an open source multiple-platform application for interactive, scientific visualization	x86	Open Source
Anaconda	Anaconda 2.3.0, Anaconda3 2.5.0	Anaconda is a completely free Python distribution. It includes more than 300 of the most popular Python packages for science, math, engineering, and data analysis.	x86	Open Source
Allinea Performance Reports	5.0	Application suite for doing performance analysis of programs
Valgrind	3.10.0	A suite of tools for debugging and profiling programs.		GNU General Public Licence

Compilers

comments: links to compiler documentation by vendor

Compiler	Version(s)	Description
Python	2.7.8, 3.4.2 - (NumPy and SciPy supported), 2.6 (OS default)	A general-purpose high-level programming language
GNU Compiler	4.8.2	Suite of GNU C,C++ and Fortran compilers
Intel Compiler	15	Suite of Intel C,C++ and Fortran compilers

Libraries

Library	Version(s)	Description	Supported Hardware	License
OpenMPI	1.8.4, 2.0.0	A High Performance Message Passing Library		BSD License
MXNet		MXNet is a deep learning framework designed for both efficiency and flexibility	x86
OpenBLAS	0.2.8	An open source implementations of the Basic Linear Algebra Subprograms (BLAS)
LAPACK	3.5.0	LAPACK (Linear Algebra Package) is a standard software library for numerical linear algebra
BLAS	1	A specified set of low-level subroutines that perform common linear algebra operations.
Boost	1.57.0	A set of libraries for the C++ programming language that provide support for tasks and structures such as linear algebra, pseudorandom number generation, multithreading etc.
FFTW	3.3.4	A software library for computing discrete Fourier transforms (DFTs)
Intel MKL	11.2	Intel Math Kernel Library (Intel MKL) is a library of optimized math routines for science, engineering, and financial applications.
Intel MPI	5	Intel Message Passing Interface library

Space shortcuts

Bath HPC

Balena

Child pages