Total budget: 6 million Eur. Lithuanian GRID high performance computations network (LitGridHPC) joined the international RI EGI (European Grid Infrastructure – advanced computing for research and Euro-HPC initiatives).

LitGrid-HPC is a national research infrastructure that in an integrated and efficient manner provides computation and related services (user identification, training, safety, programme engineering and scientific projects requiring high performance computing solutions, as well as other procedures) to users and ensures a highly integrated functionality of access to the resources of the HPC and data repositories. The operation of LitGrid-HPC is absolutely necessary to facilitate computation operations in different areas of science, and especially in biology, medicine, biochemistry, spectroscopy and astrophysics, also dealing with different challenges in the area of engineering, physics of elementary particles or thermonuclear fusion. High-performance computation services are provided at two openaccess centres of LitGrid-HPC of the VU: HPC Saulėtekis at the Faculty of Physics of the VU, and the Open access centre of information technologies at the Faculty of Mathematics and Informatics of the VU.

The services provided by the HPC are most often used by researchers of the Faculty of Physics of the VU, the Institute of Theoretical Physics and Astronomy, the Institute of Biochemistry and the Centre for Physical Sciences and Technology. Researchers from institutions other than the VU use the HPC resources in relation to projects implemented jointly with the VU.

The themes of research carried out range from astrophysics phenomena to the simulation of molecular systems: studies of tungsten ion plasma spectra, simulation of processes in photoactive organic substances and nanoderivatives, spectroeletrochemical studies of biological systems and their models, spectral studies of molecular processes in biological and mesoscopic systems (simulation of the structure and dynamics of ionic solution molecules in the solvatation environment, characterisation of functional organic cyclical silicon and germanium compounds by spectral methods), the simulation of dynamics of electronic excitation in molecular aggregates by precise and approximate methods, the simulation of small-scale turbulent phenomena in stellar atmospheres and their impact upon the observable qualities of stars. The simulation operations are also related to the development and industrial application of the new generation processing of industrial laser materials using very high frequency impulse laser sources.

The services provided by the HPC open access centres include consultations on the use of the HPC resources and compilers (PGI, Intel, MPI and OpenMP), the development of parallel programmes, also quantum chemistry, Matlab simulation operations (in the Simulink, Parallel Computing Toolbox, Symbolic Math Toolbox Linux environment using up to 224 computation cores); the solution of molecular mechanics/dynamics problems, simulation services using different software, however, subject to licence restrictions (Gamess, NwChem, Dalton,WebMO, Gaussian09, WebMo, Amber12, Crystal, Molcas, Molpro, VASP, Qchem), analysis of materials science and other data using the 3D graphics of the HPC.

LitGrid-HPC of the VU is used for research carried out by students and doctoral candidates, as well as for the teaching of parallel computation methods. Study courses on parallel computations and programming using supercomputers are delivered to students of 1st and 2nd study cycles.

One of the main achievements is membership in the international infrastructures (EGI, EuroHPC) which created user environments of the international networks level and facilitated national user to use European HPC resources.

Since 2011 the LitGrid-HPC has been a member of the BUX group (Bull user group for eXtreme computing) of BULL. The Bull User group for eXtreme computing is an independent world-wide group of users that will cooperate to increase the capabilities of largescale, parallel scientific and technical computing supplied by Bull. The VU maintains close relations with CERN: after joining CERN the center of cooperation with CERN was established in Vilnius University Faculty of Physics; VU mathematics and informatics sciences actively participate in the improvement of the software used for the parallel computing supercomputers at CERN. On the basis of LitGrid HPC resources in 2018 Lithuania joined EuroHPC initiative. In 2019 Vilnius University HPC center as a national HPC center (actually LitGrid-HPC) became an integrated part of EuroHPC Competence Center (EuroHPC-CC) this allows national users to use one of the most powerful in the world EuroHPC supercomputing resources to enable HPC tools for SMEs.

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