We mediate efficient utilization of our leading national supercomputing infrastructure in order to increase the competitiveness and innovation of Czech science and industry. IT4Innovations primarily provides computational resources to researchers and academics from the Czech Republic as part of the Open Access Grant Competition. Within this competition, 528 projects with a total of 533 million core hours have been supported so far with the overall demand for the computational resources exceeding 670 million core hours in this period (a core hour = one processor core per hour).

Computational resources allocated within the Open Access Grant Competitions in 2019 by scientific disciplines [%]

 

 

Computational resources allocated within the Open Access Grant Competitions in 2019 by institutions [%]

 

 
10+
 institutions using computational resources
2,000+
users
530+
projects
550+
million core hours

what do our supercomputers solve?

Podporujeme špičkový výzkum a inovace ve všech vědních oblastech.

 selected projects from 18th open access grant competition


Accuracy Limits of Quantum Monte Carlo in Weak-interaction Limit III

Call: 18th Open Access Grant Competition
Researcher: Dr Matúš Dubecký
Institution: University of Ostrava
Field: Material Sciences

More than 4 million core hours were awarded to Matúš Dubecký for his research focused on determining the accuracy limits of the Fixed-node diffusion Monte Carlo (FNDMC) method for noncovalent interactions. Noncovalent interactions play a key role in many research areas such as material science and drug design. The team led by Matúš Dubecký will conduct a benchmark study as a follow up to their previous research and application of the FNDMC method, for example, in 2D materials, the properties of which are affected by noncovalent interactions of molecules, and 1D conductors on their surfaces. The objective of this project is to determine, by means of a supercomputer, the accuracy limits of the FNDMC method, which is currently frequently used as a quantum reference method for large noncovalent systems. Apart from gaining a physical insight into the FNDMC method and design of potential improvements, the results will lead to better accuracy control and more rational application of this method not only for large systems.


Ondřej Chrenko was awarded more than 600,000 core hours for his project focused on planet formation processes. Modern scenarios of planet formation suggest that planets form by accretion of cm to m-sized solid particles, the dynamics of which is subject to the aerodynamic drag in the surrounding protoplanetary disk. The drag not only causes a radial drift of pebbles through the disk but also enhances the efficiency of the gravitational capture of pebbles by a planetary embryo. However, once the mass of a growing protoplanet exceeds a certain threshold, a pressure bump is formed in the gas outside the planetary orbit where pebbles start to accrete, and the protoplanet growth ceases. The objective of this project is to investigate the evolution of pebbles, which gradually accumulate in the pressure bump. Ondřej Chrenko will use the IT4Innovations supercomputers for 2D and 3D simulations of a two-fluid flow (solid-togas) system in order to verify if hydrodynamic instabilities occur in the pressure bump. These instabilities might cause pebbles to become concentrated into clumps, which might undergo a gravitational collapse, thus forming a new planetary embryo. Using local, high-resolution simulations, the project team will study whether hydrodynamic instabilities, such as those in the figure on the right (Comment: the figure on the right is borrowed from a paper by Benítez-Llambay et al. 2019), may occur in the pressure bump.


Planet Formation after Pebble Isolation

Call: 18th Open Access Grant Competition
Researcher: Dr Ondřej Chrenko
Institution: Astronomical Institute of Charles University in Prague
Field: Astrophysics



Protein Affinity and Selectivity to Cellular Membranes

Call: 18th Open Access Grant Competition
Researcher: Dr Robert Vácha
Institution: CEITEC
Field: Life Sciences

For the first phase of his research focused on protein affinity and selectivity of cellular membranes, Robert Vácha was awarded almost 2.9 million core hours. Spatial and temporal organisation of proteins in the cell is a crucial aspect for understanding the complex processes in living cells. Peripheral proteins organised at membranes of specific organelles to correctly perform their functions are important elements. However, the relationship between the protein sequence and its membrane is not yet known. The aim of the proposed project is to identify, quantify, and explain protein affinity for membranes with specific lipid composition. The team led by Robert Vácha aims at developing a computational method to determine the finding free energy of proteins and their mutants to membranes with specific lipid composition. Application of this method with the aid of the IT4Innovations computational resources will provide molecular understanding allowing the preferred localization of proteins in cells to be determined and as such it can be used in development of new protein biomarkers, sensors, and drugs.


Aleš Podolník was awarded more than 1 million core hours for simulation of probe diagnostics for the COMPASS-U tokamak, a world-class fusion research facility which is currently being designed and constructed. This device shall produce plasmas relevant to those ones in the future ITER and DEMO fusion reactors. One of the planned areas of research is also to design plasma facing components, which require complex diagnostics equipment. To study the unique plasma properties in the COMPASS-U tokamak, both the existing and the newly-developed diagnostics systems will be used. One such diagnostic is Langmuir probes which, when properly set up, can measure electron temperature and density essential for calculation of thermal stresses of the plasma facing components. However, design and use of probes for measurements inside the tokamak with extreme plasma parameters takes significant effort. The research project of Aleš Podolník and Michael Komm aims at simulation of probes that would be accommodated to various variants as well as shaping options of plasma facing components inside the tokamak. Previous research projects show that proper probe design is crucial not only from the operational point of view, for example, to avoid melting of the probe under extreme plasma energy flow, but also to maximize the accuracy and precision of obtained physical data, in particular.


Simulation of Probe Diagnostics for COMPASS-Upgrade

Call: 18th Open Access Grant Competition
Researcher: Dr Aleš Podolník
Institution: Institute of Plasma Physics of the CAS
Field: Earth Sciences



Impact of Massive Stars on the Composition of Globular Clusters

Call: 18th Open Access Grant Competition
Researcher: Dr Michail Kourniotis
Institution: Astronomical Institute of the CAS
Field: Astrophysics

Michalis Kourniotis from the Astronomical Institute of the CAS was awarded 718,000 core hours to study the impact of massive stars on the composition of globular clusters. With a diameter of tens of light years, globular clusters are spheroidal dense collections of hundreds of thousands to millions of very old stars. They can typically be found in the spheroidal halo of the Milky Way and other galaxies. Originally thought to comprise of stars of the same age, it is now well established that globular clusters host multiple generations of stars with different ages and chemical compositions. Numerical methods for simulating the non-stationary wind of massive clusters are valuable for acquiring knowledge about gas dynamics inside a small globular cluster and thermal instabilities that potentially lead to newborn stars, in particular. The latest stellar evolutionary models provide essential input parameters to determine the mass and energy accumulated in globular clusters by massive stars in the form of extremely fast stellar winds and supernovae outbursts. Michail Kourniotis with his colleagues Richard Wünsch and Barnabás Barna will use the supercomputer to perform high-resolution 3D simulations to obtain information about formation of several stellar generations in spheroidal globular clusters. In addition, the objective of this project is also to study the impacts of extreme stellar types on the wind evolution in globular clusters and its spatial distribution.


More than 2.8 million core hours of the IT4Innovations computational resources were awarded to a team led by Jiří Klimeš for a project focused on precision and accuracy of binding energies calculations in crystals, especially those bound by non-covalent interactions. These materials, such as methane clathrates at the bottom of the sea, pharmaceuticals crystals, and layered systems such as graphite to name but few. One of their peculiar properties is polymorphism – the ability of a crystalline material to adopt different crystal structures, even under same conditions. One of the objectives of this project is to use a supercomputer to develop a method that would allow a reliable description of the stability of different polymorphs or different crystalline phases of materials. It is a basic research project aiming at both gaining deeper understanding of the accuracy limits of the currently used methods and development of higher precision methods applicable in future material simulations. The research team led by Jiří Klimeš would also like to integrate developed scripts for preparation and analysis of calculation into “packages” used for automated working procedures. This all is expected to ensure that the methods for accurate calculations of binding energies can be used by other research groups as well as increase reproducibility of such results.


Accuracy and precision for extended systems IV

Call: 18th Open Access Grant Competition
Researcher: Dr Jiří Klimeš
Institution: Charles University in Prague
Field: Material Sciences

 

 

Publicatios with overview of our users` projects