Category: Software



HemeLB

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HemeLB, developed by the team of Prof Peter Coveney at University College London (UK), is a software pipeline that simulates the blood flow through a stent (or other flow diverting device) inserted in a patient’s brain. The aim is to discover how different stent designs (surface patterns) affect the stress the blood applies to the blood vessel, in particular in the region of the aneurysm being treated. The pipeline also allows the motion of magnetically steered particles, for example coated with drugs, to be simulated and estimates made as to where they might statistically end up. The HemeLB setup tool voxelises the geometry at the given resolution, and HemeLB (lattice-Boltzmann CFD solver) then simulates the fluid flow within that geometry, using the given velocity-time profiles for each inlet. Once complete, the simulation output is analysed using the hemeXtract utility, which can produce images of cross-sectional flow, or 3D shots of wall shear stress distribution in the geometry using ParaView visualisation software. HemeLB is installed, optimised, and available for use to any user with a valid account and CPU-time on ARCHER, Cartesius, SuperMUC, Prometheus and Blue Waters. The UCL team also provide consulting to biomedical companies and clinical users. 

CoE: ComBioMed

Alya

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Alya is a high performance computational mechanics code to solve complex coupled multi-physics / multi-scale / multi-domain problems, which are mostly coming from the engineering realm. Among the different physics solved by Alya we can mention: incompressible/compressible flows, non-linear solid mechanics, chemistry, particle transport, heat transfer, turbulence modeling, electrical propagation, etc. 

 

From scratch, Alya was specially designed for massively parallel supercomputers, and the parallelization embraces four levels of the computer hierarchy. 1) A substructuring technique with MPI as the message passing library is used for distributed memory supercomputers. 2) At the node level, both loop and task parallelisms are considered using OpenMP as an alternative to MPI. Dynamic load balance techniques have been introduced as well to better exploit computational resources at the node level. 3) At the CPU level, some kernels are also designed to enable vectorization. 4) Finally, accelerators like GPU are also exploited through OpenACC pragmas or with CUDA to further enhance the performance of the code on heterogeneous computers. 

 

Multiphysics coupling is achieved following a multi-code strategy, relating different instances of Alya. MPI is used to communicate between the different instances, where each instance solves a particular physics. This powerful technique enables asynchronous execution of the different physics. Thanks to a careful programming strategy, coupled problems can be solved retaining the scalability properties of the individual instances. 

 

The code is one of the two CFD codes of the Unified European Applications Benchmark Suite (UEBAS) as well as the Accelerator benchmark suite of PRACE. 

CoE: CoEC, ComBioMed, EoCoE, EXCELLERAT, RAISE

HADDOCK

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HADDOCK is a versatile information-driven flexible docking approach for the modelling of biomolecular complexes. HADDOCK distinguishes itself from ab-initio docking methods in the fact that it can integrate information derived from biochemical, biophysical or bioinformatics methods to enhance sampling, scoring, or both. The information that can be integrated is quite diverse: interface restraints from NMR or MS, mutagenesis experiments, or bioinformatics predictions; various orientational restraints from NMR and, recently, cryo-electron maps. Currently, HADDOCK allows the modelling of large assemblies consisting of up to 6 different molecules, which together with its rich data support, provides a truly integrative modelling platform.

CoE: BioExcel

Gromacs

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GROMACS is a molecular dynamics package mainly designed for simulations of proteins, lipids, and nucleic acids. It was originally developed in the Biophysical Chemistry department of University of Groningen, and is now maintained by contributors in universities and research centers worldwide. GROMACS is one of the fastest and most popular software packages available, and can run on central processing units (CPUs) and graphics processing units (GPUs). It is free, open-source software released under the GNU General Public License (GPL), and starting with version 4.6, the GNU Lesser General Public License (LGPL). GROMACS (http://www.gromacs.org) is one of the major software packages for the simulation of biological macromolecules. It is aimed at performing the simulation of large, biologically relevant systems, with a focus on both being efficient and flexible to allow the research of a number of different systems . The program has been used by research groups all around the globe, with several hundred publications being based directly or indirectly on it published during the last few years.

CoE: BioExcel

Extra-P

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Extra-P is an automatic performance-modeling tool that supports the user in the identification of scalability bugs. A scalability bug is a part of the program whose scaling behavior is unintentionally poor, that is, much worse than expected. A performance model is a formula that expresses a performance metric of interest such as execution time or energy consumption as a function of one or more execution parameters such as the size of the input problem or the number of processors.

CoE: POP

AiiDA plugin registry

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Registered plugin packages: 67

Calculations: 109 plugins in 46 packages

Parsers: 94 plugins in 47 packages

Data: 82 plugins in 23 packages

Workflows: 134 plugins in 32 packages

Console scripts: 19 plugins in 14 packages

Other: 94 plugins in 24 packages

https://aiidateam.github.io/aiida-registry/

CoE: MaX

AiiDALab

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AiiDAlab provides you with a dedicated and intuitive simulation environment directly in the cloud or on remote or local resources. With AiiDAlab you can run and manage complex, robust, and reliable workflows with tailored lightweight web applications, all from your browser. In addition, you can easily create your own applications, all running on top of AiiDA workflows.

https://www.materialscloud.org/work/aiidalab

CoE: MaX