Nikolay Kondratyuk
- Senior Research Fellow:International Laboratory for Supercomputer Atomistic Modelling and Multi-scale Analysis
- Associate Professor:HSE Tikhonov Moscow Institute of Electronics and Mathematics (MIEM HSE) / School of Applied Mathematics
- Nikolay Kondratyuk has been at HSE University since 2017.
Education and Degrees
- 2021
Candidate of Sciences* (PhD)
- 2016
Master's in Applied Mathematics and Applied Physics
Moscow Institute of Physics and Technology - 2014
Bachelor's in Applied Mathematics and Applied Physics
Moscow Institute of Physics and Technology
According to the International Standard Classification of Education (ISCED) 2011, Candidate of Sciences belongs to ISCED level 8 - "doctoral or equivalent", together with PhD, DPhil, D.Lit, D.Sc, LL.D, Doctorate or similar. Candidate of Sciences allows its holders to reach the level of the Associate Professor.
Courses (2023/2024)
- Mathematical methods and computer technology (mentor seminar) (Master’s programme; HSE Tikhonov Moscow Institute of Electronics and Mathematics (MIEM HSE); 2 year, 1-3 module)Rus
- Multiscale Modeling and Supercomputer Architectures (Master’s programme; HSE Tikhonov Moscow Institute of Electronics and Mathematics (MIEM HSE); 2 year, 1, 2 module)Eng
- Multiscale Modeling and Supercomputer Architectures (Mago-Lego; 1, 2 module)Eng
- Past Courses
Courses (2022/2023)
- Mathematical methods and computer technology (mentor seminar) (Master’s programme; HSE Tikhonov Moscow Institute of Electronics and Mathematics (MIEM HSE); 2 year, 1-3 module)Rus
Multiscale Modeling and Supercomputer Architectures (Master’s programme; HSE Tikhonov Moscow Institute of Electronics and Mathematics (MIEM HSE); field of study "01.04.04. Прикладная математика", field of study "01.04.02. Прикладная математика и информатика"; 2 year, 1, 2 module)Eng
- Multiscale Modeling and Supercomputer Architectures (Mago-Lego; 1, 2 module)Eng
Publications27
- Article Kondratyuk N., Lankin A., Norman G., Stegailov V. Relaxation and transport properties of liquid n-triacontane // Journal of Physics: Conference Series. 2015. Vol. 653. No. 012107. P. 1-9. doi
- Article Kondratyuk N., Norman G., Stegailov V. Microscopic mechanisms of diffusion of higher alkanes / Пер. с рус. // Polymer Science - Series A. 2016. Vol. 58. No. 5. P. 825-836. doi
- Article Kondratyuk N., Norman G., Stegailov V. Rheology of liquid n-triacontane: Molecular dynamics simulation // Journal of Physics: Conference Series. 2016. Vol. 774. No. 012039. P. 1-9. doi
- Article Kondratyuk N., Norman G., Stegailov V. Self-consistent molecular dynamics calculation of diffusion in higher n-alkanes // Journal of Chemical Physics. 2016. Vol. 145. No. 204504. P. 204504-1-204504-9. doi
- Article Кондратюк Н. Д., Норман Г. Э., Стегайлов В. В. Микроскопические механизмы диффузии высших алканов // Высокомолекулярные соединения. Серия А. 2016. Т. 58. № 5. С. 519-531. doi
- Chapter Stegailov V., Agarkov A., Biryukov S., Ismagilov T., Khalilov M., Kondratyuk N., Kushtanov E., Makagon D., Mukosey A., Semenov A., Simonov A., Timofeev A., Vecher V. Early Performance Evaluation of the Hybrid Cluster with Torus Interconnect Aimed at Molecular-Dynamics Simulations, in: Parallel Processing and Applied Mathematics. 12th International Conference, PPAM 2017, Lublin, Poland, September 10-13, 2017, Revised Selected Papers, Part II, Vol. 10778: 12th International Conference, PPAM 2017, Lublin, Poland, September 10-13, 2017, Revised Selected Papers, Part II. Cham, Switzerland : Springer, 2018. doi P. 327-336. doi
- Chapter Kondratyuk N., Smirnov G., Dlinnova E., Biryukov S., Stegailov V. Hybrid Supercomputer Desmos with Torus Angara Interconnect: Efficiency Analysis and Optimization, in: Communications in Computer and Information Science Vol. 910: Parallel Computational Technologies. Springer, 2018. doi P. 77-91. doi
- Article Kondratyuk N., Norman G., Stegailov V. Quantum nuclear effects in water using centroid molecular dynamics // Journal of Physics: Conference Series. 2018. Vol. 946. No. 012109. P. 1-7. doi
- Article Stegailov V., Dlinnova E., Ismagilov T., Khalilov M., Kondratyuk N., Makagon D., Semenov A., Simonov A., Smirnov G., Timofeev A. Angara interconnect makes GPU-based Desmos supercomputer an efficient tool for molecular dynamics calculations // International Journal of High Performance Computing Applications. 2019. Vol. 33. No. 3. P. 507-521. doi
- Article Kondratyuk N., Pisarev V. Calculation of viscosities of branched alkanes from 0.1 to 1000 MPa by molecular dynamics methods using COMPASS force field // Fluid Phase Equilibria. 2019. Vol. 498. P. 151-159. doi
- Article Kondratyuk N. Contributions of force field interaction forms to Green-Kubo viscosity integral in n-alkane case // Journal of Chemical Physics. 2019. Vol. 151. No. 7. P. 074502-1-074502-8. doi
- Chapter Kondratyuk N., Smirnov G., Agarkov A., Osokin A., Nikolskiy V., Semenov A., Stegailov V. Performance and Scalability of Materials Science and Machine Learning Codes on the State-of-Art Hybrid Supercomputer Architecture, in: Supercomputing. RuSCDays 2019. Communications in Computer and Information Science Vol. 1129: Supercomputing. RuSCDays 2019. Springer, 2019. doi P. 597-609. doi
- Article Pisarev V., Kondratyuk N. Prediction of viscosity-density dependence of liquid methane+n-butane+n-pentane mixtures using the molecular dynamics method and empirical correlations // Fluid Phase Equilibria. 2019. Vol. 501. No. 112273. P. 1-11. doi
- Chapter Kuznetsov E., Kondratyuk N., Logunov M., Nikolskiy V., Stegailov V. Performance and portability of state-of-art molecular dynamics software on modern GPUs, in: PPAM 2019: Parallel Processing and Applied Mathematics. Lecture Notes in Computer Science Vol. 12043: 13th International Conference, PPAM 2019, Bialystok, Poland, September 8–11, 2019, Revised Selected Papers, Part I. Springer, 2020. doi P. 324-334. doi
- Article Kondratyuk N., Pisarev V., Ewen J. P. Probing the high-pressure viscosity of hydrocarbon mixtures using molecular dynamics simulations // Journal of Chemical Physics. 2020. Vol. 153. No. 15. P. 154502. doi
- Article Kondratyuk N., Orekhov M. Shear viscosity of n-pentane from diffusivity based molecular dynamics methods // Journal of Physics: Conference Series. 2020. Vol. 1556. P. 012048. doi
- Article Kondratyuk N., Lenev D. Y., Pisarev V. Transport coefficients of model lubricants up to 400 MPa from molecular dynamics // Journal of Chemical Physics. 2020. Vol. 152. No. 19. P. 191104. doi
- Article Kondratyuk N., Nikolskiy V., Pavlov D., Stegailov V. GPU-accelerated molecular dynamics: State-of-art software performance and porting from Nvidia CUDA to AMD HIP // International Journal of High Performance Computing Applications. 2021. Vol. 35. No. 4. P. 312-324. doi
- Article Orekhov N., Kondratyuk N., Logunov M., Timralieva A., Shilovskikh V., Skorb E. Insights into the Early Stages of Melamine Cyanurate Nucleation from Aqueous Solution // Crystal Growth & Design. 2021. Vol. 21. No. 4. P. 1984-1992. doi
- Article Kondratyuk N., Pisarev V. Predicting shear viscosity of 1,1-diphenylethane at high pressures by molecular dynamics methods // Fluid Phase Equilibria. 2021. Vol. 544-545. Article 113100. doi
- Article Bakulin I., Kondratyuk N., Lankin A., Norman G. Properties of aqueous 1,4-dioxane solution via molecular dynamics // Journal of Chemical Physics. 2021. No. 155. Article 154501. doi
- Article Deshchenya V. I., N. D. Kondratyuk, Lankin A. V., G. E. Norman. Molecular dynamics study of sucrose aqueous solutions: From solution structure to transport coefficients // Journal of Molecular Liquids. 2022. Vol. 367. Article 120456. doi
- Article Nikitiuk B., D. I. Salikova, N. D. Kondratyuk, V. V. Pisarev. Pair entropy and universal viscosity scaling for molecular systems via molecular dynamics simulations // Journal of Molecular Liquids. 2022. Vol. 368. Article 120714. doi
- Article Дещеня В. И., Кондратюк Н. Д., Ланкин А. В., Норман Г. Э. МОДЕЛИРОВАНИЕ ТРАНСПОРТНЫХ СВОЙСТВ ВОДНЫХ РАСТВОРОВ САХАРОЗЫ МЕТОДОМ МОЛЕКУЛЯРНОЙ ДИНАМИКИ // Журнал физической химии. 2022. Т. 96. № 3. С. 373-380. doi
- Article Kondratyuk N., Ryltsev R., Ankudinov V., Chtchelkatchev N. First-principles calculations of the viscosity in multicomponent metallic melts: Al-Cu-Ni as a test case // Journal of Molecular Liquids. 2023. Vol. 380. Article 121751. doi
- Article Дещеня В. И., Кондратюк Н. Д. ИСТОРИЯ И ПЕРСПЕКТИВЫ АТОМИСТИЧЕСКОГО МОДЕЛИРОВАНИЯ ПОЛИСАХАРИДОВ // Высокомолекулярные соединения. Серия С. 2023. Т. 65. № 1. С. 91-109. doi
- Article Кондратюк Н. Д., Писарев В. В. Теоретические и вычислительные подходы к предсказанию вязкости жидкостей // Успехи физических наук. 2023. Т. 193. № 4. С. 437-461. doi
Conferences
- 2018
XXXIII International Conference on Equations of State for Matter (Эльбрус). Presentation: Details of Green-Kubo method for shear viscosity calculation of n-alkanes
- Modeling Supra-molecular Structures with LAMMPS (Филадельфия). Presentation: Self-consistent molecular dynamics calculation of diffusion in n-alkanes
- FOMMS 2018 Innovations for Complex Systems (Делаван). Presentation: Self-consistent molecular dynamics calculation of viscosity in n-alkanes
- 2017XXXII International Conference on Interaction of Intense Energy Fluxes with Matter (Кабардино-Балкария, п.Эльбрус). Presentation: Quantum nuclear effects in water using CMD
Workshop on Understanding Quantum Phenomena with Path Integrals: From Chemical Systems to Quantum fluids and Solids (Триест). Presentation: Inclusion of quantum nuclear effects in alkanes using PIMD techniques
- 14-я Российская Школа-Симпозиум "Фундаментальные основы атомистического многомасштабного моделирования" (Новый Афон). Presentation: Интегралы по траекториям с помощью молекулярной динамики
60 Научная конференция МФТИ (Долгопрудный). Presentation: Учет квантовых эффектов ядер в жидкости методом интегралов по траекториям
- Поиск эффективных суперкомпьютерных архитектур в пост-Муровскую эру (Москва). Presentation: Эффективность суперкомпьютера Десмос на задачах ММ: использование GPU-ускорителей и параллельный вывод данных
- 2016
XXXI International Conference on Equations of State for Matter, 01-06.03.2016 (Кабардино-Балкария, п.Эльбрус). Presentation: Rheology of liquid n-alkanes. Molecular dynamics calculation
- Суперкомпьютерное моделирование в естественных и инженерных науках (SSSE2016) (Москва). Presentation: Self-consistent molecular dynamics calculation of diffusion in higher n-alkanes
Khujand Symposium on Computational Materials and Biological Sciences 2016 (Худжанд). Presentation: Self-consistent molecular dynamics calculation of diffusion in higher n-alkanes
20th Research Workshop Nucleation Theory and Applications (Дубна). Presentation: Rheology of liquid n-alkanes. Molecular dynamics calculation
- 2015XXX International Conference on Interaction of Intense Energy Fluxes with Matter. (Кабардино-Балкария, п.Эльбрус). Presentation: Relaxation and transport properties of liquid n-triacontane
- XXX International Conference on Interaction of Intense Energy Fluxes with Matter. (Кабардино-Балкария, п.Эльбрус). Presentation: Relaxation and transport properties of liquid n-triacontane
XXX International Conference on Interaction of Intense Energy Fluxes with Matter. (Кабардино-Балкария, п.Эльбрус). Presentation: Relaxation and transport properties of liquid n-triacontane
Employment history
2013 - 2014 laboratory assistant JIHT RAS
2014 - 2016 trainee researcher JIHT RAS
2016 - 2020 junior researcher JIHT RAS
2017 - 2019 junior researcher NRU HSE
2020 - now researcher NRU HSE
2020 - 2022 senior researcher JIHT RAS
2022 - now head of laboratory in MIPT
Open-Source GPU Technology for Supercomputers: Researchers Navigate Advantages and Disadvantages
Researchers from the HSE International Laboratory for Supercomputer Atomistic Modelling and Multi-scale Analysis, JIHT RAS and MIPT have compared the performance of popular molecular modelling programs on GPU accelerators produced by AMD and Nvidia. In apaper published by the International Journal of High Performance Computing Applications, the scholars ported LAMMPS on the new open-source GPU technology, AMD HIP, for the first time.
PPAM Best Paper Award
The International Conference on Parallel Processing and Applied Mathematics (PPAM) Best Paper Award is given in recognition of the research paper quality, originality and significance of the work in high performance computing.
Laboratory members took part in the HSE science festival "Lunokhod-1"
On October 27, Higher School of Economics held the Lunokhod-1 science festival in the Digital October convention centre. Our laboratory presented an interactive supercomputer demonstration booth at the event. D.Sc. V.V.Stagailov delivered a popular science report “Why do we need supercomputers, how to design and use them?”.
International conference Russian Supercomputing Days 2018
Russian Supercomputing Days is a key Russian supercomputer conference with international participation that annually gathers in Moscow the leading scientists and experts in high-performance computing and computer science. This year, the staff of the International Laboratory for Supercomputer Atomistic Modelling and Multi-scale Analysis took part in the conference (Nikolay Kondratyuk, Vsevolod Nikolskiy, Genri Norman, Alexander Semenov, Alexey Timofeev and Mikhail Khalilov).