This page lists the codes and software packages provided by each of the CoEs.
Applications for biomolecular modelling and simulations
BioExcel works together with the core developers of widely used tools for biomolecular modeling and simulations: -GROMACS -HADDOCK -CP2K -PMX
While the main part of BioExcel’s work focuses on improving and supporting the core software packages above, it also develops and contributes to: -BioExcel Workflows -BioExcel Cloud Portal -EGI’s Application Database (AppDb) -BioExcel applications in the bio.tools registry -Common Workflow Language (CWL) Viewer
Integrated workflows for portable and flexible solutions including BioBB and CWL
The CompBioMed Software Hub addresses the needs of the computational biomedicine research community, which can use the Hub to access the resources developed, aggregated and coordinated by CompBioMed: CompBioMed Software: Cardiovascular Medicine CompBioMed Software: Molecularly-based medicine CompBioMed Software: Neuro-musculoskeletal Medicine
The activity of E-CAM focuses on the need for new and improved algorithms and code modules. Recent advances in computational power depend on either massive parallelism, or specialist hardware accelerators, or increasingly both; this means that the old legacy codes need to be rewritten to exploit these possibilities and, in many cases,that totally new algorithms have to be implemented. Frameworks, tools, documentation and standards need to be developed to allow better use of the creativity of programmers and the extraordinary success of many free-software projects in using distributed networks of volunteer programmers needs to be replicated in the sphere of scientific software. Particularly, it operates in the following areas:
EoCoE drives its efforts into 5 scientific Exascale challenges in the low-carbon sectors of energy: Meteorology, Materials, Water, Wind and Fusion. This multidisciplinary effort will harness innovations in computer science and mathematical algorithms within a tightly integrated co-design approach to overcome performance bottlenecks and to anticipate future HPC hardware developments. Challenging applications in selected energy sectors will be created at unprecedented scale, demonstrating the potential benefits to the energy industry, such as accelerated design of storage devices, high-resolution probabilistic wind and solar forecasting for the power grid and quantitative understanding of plasma core-edge interactions in ITER-scale tokamaks.
The Centre of Excellence in Simulation of Weather and Climate in Europe (ESiWACE) enables global storm- and eddy resolving weather and climate simulations on the upcoming (pre-)Exascale supercomputers. The ESiWACE projects develop and support specific software packages concerning computing and storage aspects. In the following, more detailed information is listed.
-NEMO -OASIS3-MCT -Cylc -XIOS -ICON -IFS -Dynamic
Support to other models, e.g. UM from the UK Met Office
Application codes are the core of Excellerat projects since they allow for achieving the cutting-edge results of engineering objectives.A number of codes are officially supported within the Services provided in the context of Excellerat Center of Excellence. The goal of EXCELLERAT is to enable the European engineering industry to advance towards Exascale technologies and to create a single-entry point to services and knowledge for all stakeholders of HPC for engineering. In order to achieve this goal, EXCELLERAT brings together key players from industry, research and HPC to provide all necessary services and software:
Alya: large scale computational mechanics
AVBP: Combustion instabilities and emission prediction; explosion in confined spaces.
CODA: Design process and simulation of full equipped aeroplanes; CFD coupling with computational structural mechanics including elastic effects.
FEniCS: FEniCS is a popular open-source computing platform for solving PDEs
Nek5000: a fast and scalable high-order solver for computational fluid dynamics
TPLS: open-source program for simulation of two-phase flows
The technology evolution in HiDALGO integrates scientific objectives into a platform, which documents the success of the individual project developements and generates the required impact to establish a sustainable Centre of Excellence. The aspects of the technology evolution can be divided into the following parts:
-Seamless integration of HPC and HPDA technology -Increase application scalability by optimising or porting the involved kernels -Developement of the intelligent HiDALGO plattform: Intelligent workload management is a major asset of HiDALGO. -Improve data management and analytics capabilities for HPC and HPDA environments
Codes: The open-source MAX flagship codes implement state-of-the-art algorithms for quantum mechanical materials simulations, based on Density Functional Theory and beyond. All the codes are now being ported to the heterogeneous (GPU-based) architectures: Quantum ESPRESSO -SIESTA - YAMBO -FLEUR - CP2K – BigDFT - AiiDA
Libraries: The open source, domain specific libraries developed during MAX are specific to the materials modelling. The libraries, that are specific to the materials modelling domain, are: -CheSS, designed with the goal of enabling electronic structure calculations for very big systems. -LAXlib, which contains all the low-level linear algebra routines of Quantum ESPRESSO, -FFTXLib, which encapsulates all the FFT related functions. -SIRIUS, a domain specific library for electronic structure. -DBCSR, designed to efficiently perform sparse matrix-matrix multiplication. -COSMA, a parallel, high-performance, GPU-accelerated, matrix-matrix multiplication algorithm and library implementation. -SpFFT, a 3D FFT library for sparse frequency domain data
Features and algorithms: MAX codes have been strongly improved and partially renovated to fully exploit the potentialities offered by the forthcoming pre-exascale and exascale architecture
Workflows: AiiDA, the high-throughput environment, is built in a modular fashion that allows the support of any other simulation code via plugins.
Artificial Intelligence Toolkit: enables scientists and engineers to decide which materials are useful for specific applications or which new materials should be the focus of future studies. The Toolkit uses machine learning and artificial intelligence approaches to sort all available material data, to identify correlations and structures, and to detect trends and anomalies.
POP has experience with both discrete and continuum modelling software. POP also assessed a continuum modelling code, aiding with the performance improvement of the Urban Heat Island solver by Rheologic. Code List:
This website is created and maintained by the project Focus CoE. Focus CoE has received funding from the European Union’s Horizon 2020 research and innovation programme under the grant agreement Nº 823964.