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Performance Analysis of Computational Devices in Quantum Chemistry Tasks
P. 513–531.
Modern supercomputer systems play a crucial role in scientific and engineering research. To ensure their effectiveness, these fields require reliable methods for evaluating supercomputer performance. Although benchmarking is a fundamental tool, current ranking systems often inadequately represent real-world performance in high-performance computing (HPC) applications. As a result, employing actual scientific software packages provides a more accurate and relevant assessment of system capabilities. In this study, we analyze the performance of supercomputer components for quantum physics and chemistry problems, with a focus on density-functional theory (DFT). Using the quantum chemistry packages Quantum ESPRESSO and CP2K, we identify key performance bottlenecks and discuss their relationship to underlying hardware characteristics.
Mikhail Y. Romashikhin, Aleksandr Y. Romanov, IEEE Access 2026 Vol. 14 P. 7921–7931
This paper presents a hardware-software multi-FPGA complex designed for hardware prototyping of networks-on-chip (NoCs). The rationale for the use of multiple FPGAs for NoC prototyping is given. The architecture of the complex and its components–the software part generating top-level files and configuration files describing the NoC for several FPGAs, hardware part consisting of interfacing switches ...
Added: January 22, 2026
Choi Y. R., Malkovsky S., Stegailov V., , in: 11th Russian Supercomputing Days, RuSCDays 2025, Moscow, Russia, September 29–30, 2025, Revised Selected Papers.: Springer, 2026. Ch. 3 P. 32–47.
Multi-GPU servers often exhibit uneven characteristics. For instance, the data transfer bandwidth between four NVIDIA V100 GPUs can vary due to the NVLink connecting these devices to a specific CPU in servers with IBM POWER 9 processors, which means that the communication bandwidth between other devices is comparably slower. To address this issue, the Multi-GPU ...
Added: January 3, 2026
Воронова К. Д., Plaksin M. A., В кн.: Актуальные проблемы математики, механики и информатики 2022: Сборник статей по материалам студенческой конференции (г. Пермь, ПГНИУ, 25 мая – 10 июня 2022 г.).: Пермь: ПГНИУ, 2022. С. 25–29.
The rapid development of parallel computing technologies makes it urgent to include propaedeutics of parallel computing in the school computer science course. Since this topic is not yet included in the school curriculum, it can be done through extracurricular activities, in particular, through Internet contests. Since 2013, parallel computing tasks have become a compulsory part ...
Added: February 29, 2024
Ryzhenko I. N., Nepomnyaschy O. V., A. I. Legalov et al., Automatic Control and Computer Sciences 2023 Vol. 57 No. 7 P. 696–705
In this paper, methods for increasing the efficiency of VLSI development based on the method of architecture-independent design are proposed. The route of high-level VLSI synthesis is considered. The principle of constructing a VLSI hardware model based on the functional-flow programming paradigm is stated. The results of the development of methods and algorithms for the ...
Added: February 27, 2024
Choi Y. R., Stegailov V., , in: Supercomputing: 9th Russian Supercomputing Days, RuSCDays 2023, Moscow, Russia, September 25–26, 2023, Revised Selected Papers, Part I.: Springer, 2023. P. 100–113.
Non-adiabatic electron-ion quantum dynamics is still an area of many unresolved problems even for such simple systems as the H2+ molecular ion. Mathematical modelling based on time-dependent Schrödinger equation (TDSE) is an important method that can provide better understanding of these phenomena. In this work, we present TDSE solution for 1D TDSE that describes non-adiabatic electron-ion ...
Added: January 26, 2024
Choi Y. R., Stegailov V., , in: 22nd International Conference, MMST 2022, Nizhny Novgorod, Russia, November 14–17, 2022, Revised Selected Papers.: Springer, 2022. Ch. 23 P. 281–292.
Modern types of multi-GPU servers combine up to 8 A100 GPUs connected by NVLink 3.0 links through NVSwitch. This connectivity provides unprecedented capabilities for multi-GPU algorithms. In this work, we analyze the performance of matrix-matrix multiplication algorithm developed by us previously. Tuning principles and limits for maximum performance are discussed. Algorithm performance for much more ...
Added: December 26, 2022
Воронова К. Д., Plaksin M. A., В кн.: Дистанционное обучение – образовательная среда XXI века : материалы XII Междунар. науч.-метод. конф. (Республика Беларусь, Минск, 26 мая 2022 года).: Мн.: БГУИР, 2022. С. 163–163.
It is proposed to introduce schoolchildren and students to the basics of parallel computing using the distance competition "TRIZformashka". For the competition "TRIZformashka-2022" the computer game "Builder" was specially developed for teaching how to build parallel algorithms. A description of the game and a download link are given. ...
Added: October 31, 2022
Springer, 2021.
Added: October 19, 2022
Choi Y. R., Nikolskiy V., Stegailov V., , in: Parallel Computational Technologies: 16th International Conference, PCT 2022, Dubna, Russia, March 29–31, 2022, Revised Selected Papers.: Springer, 2022. Ch. 12 P. 158–171.
Added: August 11, 2022
Рыженко И. Н., Непомнящий О. В., Легалов А. И. et al., Моделирование и анализ информационных систем 2022 Т. 29 № 1 С. 60–72
In this paper methods for increasing the efficiency of VLSI development based on the method of architecture-independent design are proposed. The route of high-level VLSI synthesis is considered. The principle of constructing a VLSI hardware model based on the functional-flow programming paradigm is stated.
The results of the development of methods and algorithms for transformation functional-parallel ...
Added: March 18, 2022
Switzerland: Springer, 2020.
This book constitutes the refereed post-conference proceedings of the 6th Russian Supercomputing Days, RuSCDays 2020, held in Moscow, Russia, in September 2020.*
The 51 revised full and 4 revised short papers presented were carefully reviewed and selected from 106 submissions. The papers are organized in the following topical sections: parallel algorithms; supercomputer simulation; HPC, BigData, AI: ...
Added: December 10, 2020
Choi Y. R., Nikolskiy V., Stegailov V., , in: 2020 Global Smart Industry Conference (GloSIC).: IEEE, 2020. P. 354–361.
Added: December 3, 2020
Легалов А. И., Непомнящий О. В., Рыженко И. Н., Известия ЮФУ. Технические науки 2018 Т. 202 № 8 С. 38–47
The problem of high-level design of complex functional circuits and systems intended for implementation in the form of VLSI is considered. The basic shortcomings of existing approaches are revealed and a conceptually new method of project synthesis is proposed. The method is based on the functional-streaming paradigm of parallel computing, it allows for implementation of ...
Added: October 29, 2020
Springer, 2020.
This volume comprises the proceedings of the 13th International Conference on Parallel Processing and Applied Mathematics (PPAM 2019), which was held inBiałystok, Poland, September 8–11, 2019. It was organized by the Department of Computer and Information Science of the Częstochowa University of Technology together with Białystok University of Technology, under the patronage of the Committee ...
Added: October 14, 2020
IOS Press, 2020.
The year 2019 marked four decades of cluster computing, a history that began in 1979 when the first cluster systems using Components Off The Shelf (COTS) became operational. This achievement resulted in a rapidly growing interest in affordable parallel computing for solving compute intensive and large scale problems. It also directly lead to the founding ...
Added: March 27, 2020
Kondratyuk N., Smirnov G., Agarkov A. et al., , in: Supercomputing. RuSCDays 2019. Communications in Computer and Information ScienceVol. 1129: Supercomputing. RuSCDays 2019.: Springer, 2019. P. 597–609.
8 of top 10 supercomputers of Top500 list published in November 2018 consist of computing nodes with hybrid architectures that require special programming techniques. 5 systems among these are based on Nvidia GPUs. In this paper, we consider the benchmark results of the brand new hybrid supercomputer installed in March 2019 in NRU HSE. This ...
Added: December 11, 2019
Springer, 2019.
Added: October 19, 2019
Cham: Springer, 2018.
This book constitutes the refereed proceedings of the 12th International Conference on Parallel Computational Technologies, PCT 2018, held in Rostov-on-Don, Russia, in April 2018.
The 24 revised full papers presented were carefully reviewed and selected from 167 submissions. The papers are organized in topical sections on high performance architectures, tools and technologies; parallel numerical algorithms; supercomputer simulation. ...
Added: March 11, 2019