Success Story: Thermo-Calc Software AB to access VEGA

Organisations & Codes Involved:

Thermo-Calc Software AB

Technical/scientific Challenge:

Thermo-Calc Software AB (TCSAB) has been awarded the development access to EuroHPC JU petascale system Vega at Izum, Slovenia with the help of ENCCS research software engineer Dr. Hossen Ehteshami. 

TCSAB is a world-leading developer and supplier of software and databases for materials design and process optimization. The company is committed to improving and further expanding its databases of thermodynamic and kinetic models as the R&D of materials proceeds by exploring increasingly more complex alloy chemistries and broader ranges of processing conditions than ever before.

Solution:

The proposed project leverages the power of HPC and first-principles-based calculations to accelerate the development of CALPHAD thermodynamic and kinetic databases that bring the feasibility of alloys-by-design to reality. TCSAB researchers will utilize Density Functional Theory (DFT) packages such as VASP and QuantumEspresso (QE) together with TC-Python-based workflows that maximize the potential of a High-Performance Computing (HPC) environment.

The allocation awarded is 1.9 million core-hours which will help the researchers at TCSAB to shorten the database development cycle significantly.

SUCCESS STORY # HIGHLIGHTS:

• Keywords: High-Performance Computing, HPC, Supercomputing, Engineering, Software Optimisation, EuroCC
• Industry sector: IT/HPC systems, services & software providers, manufacturing & engineering, natural science
• Technology: HPC, HPDA, AI

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