Workshop "Supercomputer technologies and atomistic modeling"

The regular workshop organized by the International Laboratory for Supercomputer Atomistic Modelling and Multi-scale Analysis presented reports on the modern development of supercomputer technologies, on the HSE supercomputer, and on the results of solving various real problems using atomic modeling.

The event was opened by A.S. Semenov with a report on the development of system software for the Angara supercomputer network. Further, HSE post-graduate student Vsevolod Nikolsky presented a review report on the use of new hybrid architectures and accelerators for solving problems of classical molecular dynamics. Student of MIEM HSE E.O. Kuznetsov made the first original results on the adaptation of computer tests based on molecular dynamics algorithms to run on a multiplatform hybrid platform ROCm HIP. The news of the development of the supercomputer complex at HSE and a detailed analysis of this area was presented by V.V. Stegails.
After this report, the subject of the event shifted from the technical and computer aspects of the calculations to the original physical simulation results. The preliminary results of his extensive work on modeling the state of carbon dioxide in the nanopores of minerals, clays, and cement phases were presented by the chief research fellow of SAMMA, A.G. Kalinichev. MIEM student Yevgeny Tararushkin presented the results of modeling the ettringite-brine system, which is important for understanding the processes of cement and concrete destruction. S.V. Krajewski of the Federal Research Center for Physical Chemistry and Physical Chemistry of the Federal Medical-Biological Agency presented the unusual apply of MD modeling for interpreting high-resolution AFM images of crystals. Liu Kinglong, a research laboratory researcher and student at MIEM, presented his study of the mechanical properties of metallic bodies with an amorphous molecular structure — metallic glasses. It was found that thermal cycling leads to relaxed states, potential energy levels lower than those in the aged samples. The last at the seminar was a graduate student at the HSE School of Philosophy Timur Khamdamov with a short presentation of his dissertation research on the ontology of high-performance modeling.