From a common denominator to synergy –report on the first HPC User Forum

In view of the pandemic, the first HPC User Forum held at the end of November 2021 was an online event creating excellent opportunities for sharing user experiences, colliding opinions, and for outlining visions in the Hungarian HPC community. It was a full-day event with the participation of operators, HPC experts and users, which provided scores of lessons and made a significant contribution to amalgamating the community.

From spontaneity to being organised
The first Hungarian supercomputer, which was installed more than twenty years ago, meant both a “leap into the unknown” and catching up with cutting-edge science. As everywhere else, users in Hungary also came from the academic community, i.e., from among scientists and researchers; their achievements soon demonstrated that supercomputers are not merely useful but an increasingly indispensable tool. People from the academic community do not only consult the operators; they also regularly consult each other about their experience and help each other with ideas and advice. There have been several examples of researchers getting to know each other due to supercomputer-related questions and for joint projects being born out of this. The need for regular and formal exchanges and for a new and higher level of knowledge sharing has thus increased.
Upon recognising this expectation, an HPC Competence Centre (HPC CC) was established by KIFU in 2020 and was presented to the participants of the forum by the Head of the HPC CC, László Mohácsi. He indicated user support as the most important mission, which he also explained in greater detail while underlining that the goal is the highest level in this field – the development and implementation of “customised” algorithms satisfying custom needs. Next, he gave an outline of the steps of disseminating HPC culture, starting from agreements with institutions of higher education, through the organisation of courses and training, to developing training materials. Then he also spoke about reaching SMEs. He stated that all experts of the HPC CC are of the unequivocal opinion that the potential and significance of the market-based, industrial utilisation of supercomputers necessitates the integration of high-performance computing into university curricula and that the centre intends to support this via a grant program. Finally, he reported on the strong international embeddedness of the Competence Centre, which is clearly reflected by KIFU’s membership in PRACE, EuroHPC, and EuroCC among others. These initiatives are intended to maintain European competitiveness in an area dominated by two big rivals, the US and China.

Into the future with a ten-fold increase in performance
In his second presentation, HPC expert Zoltán Kiss reported on the current state of supercomputer development in Hungary. In connection with establishing a completely new environmental infrastructure as required for accommodating Komondor – the 5-petaflops supercomputer ensuring ten times the existing total capacities –, energy efficiency was also mentioned: for the first time in Hungary, hot water cooling is used for this supercomputer although 90% of its cooling could be ensured by the use of atmospheric air, and this maintains the optimum operating temperature of the parts otherwise working at temperatures above 70°C via a compressor-free circulation of water at a temperature of 32°C. In addition to the development of the 1.3-megawatt supply (which is equivalent to the energy needs of a small town) and the battery and generator capacities, the complexity of the project is also well reflected in the acoustical challenges.
During the presentation about Cray Ex, a system with high performance density manufactured by the current market leader, HPE, the focus shifted to practical questions. The planned containerised running environment will also represent a great step forward; it intends to bring supercomputers closer to those who find it challenging to use them. In this context, it was also mentioned that the Competence Centre will launch pilot projects with the involvement of active users in order to respond to user needs based on user feedback.

Presenting the user reports
Dr. Attila Fekete, KIFU’s HPC expert presented a summary of user reports, and informed the forum that 242 scientific publications were been born out of 100 active – and typically multidisciplinary – user projects on an annual basis, and the impact factor was 462. The statistics revealed that the academic community continues to lead in terms of utilising supercomputing capacities. Nevertheless, 7% of the projects were implemented under some industrial cooperation, which may serve as an excellent reference for representatives of SMEs. One remarkable piece of statistics is that 30% of the users have at least 10 years of experience in using HPC, and the number of users using supercomputer capacities for the first time last year hardly reached 10%. Achievements considered outstanding on the national and international levels were reported by 46% and 25% of the users respectively, and the fact that 80% of them would need more resources is another measure of success. The deficiencies occurring in the project reports were also mentioned, and these will be rectified by a new, quick administration portal and the significantly reduced contents thereof. Making available the information which is indispensable for the developments – such as the annual report, the research plans, and the list of publications, which only needs to be exported – will constitute a prerequisite for obtaining access in the future.

Expected software programs on the new infrastructure
The detailed list of software programs that require the purchase of a licence for running on Komondor was presented by István Tamás, an IT specialist of HPC CC. Questions arrived immediately, which indicated that this topic is of exceptional importance to the audience. Practically every piece of software raised the interest of one or more participants, be it an engineering software package or a quantum chemistry package developed for molecular dynamics simulations. The news that during the regular user needs surveys, anyone can indicate which software or plugin they would consider especially useful turned out to be a uniform success and instantly triggered a vivid dialogue. These ideas can be implemented already in the course of the new big software procurement program due in 2023, which was an extremely pleasant surprise for the academic community accustomed to limited budgets. It was suggested that we should also get more information about freely available software programs; however, the staff of the CC is already working hard on the development of such content. The answers given to a shower of questions revealed that anyone can bring their own licences to the sooncoming Komondor and anyone can install open-source software.

HPC – the smallest common denominator
The roundtable discussion, which was chiefly attended by the external HPC experts of the HPC CC, was triggered by a suggestion of Dr. Zoltán Juhász (University of Pannonia). Supercomputers are the common denominators for the different types of stakeholders – end-users, operators, sponsors, players from the industry and competitive markets, and universities –, and the question is who needs what, and how HPC contributes to world-class works. Hardly, because trained IT professionals do not seek to be hired in this field, and the representatives of natural sciences miss them – this was the answer that came instantly. One solution was outlined by Dr. Milán Szőri (University of Miskolc): students should have access on a universal basis because physicists, biologists, and chemists cannot do without some programming skills and experience even today. There was also complete agreement when Dr. Tamás Hegedűs (Semmelweis University) pointed to the draining effect of competitive markets, which is strongly detectable and thus requires a clear intention from the government’s side to ensure that our outstanding IT professionals may build a long-term career in this field. Dr. Imre Szeberényi (Technical University of Budapest) suggested that a “next-next-finish” type of interface would be of great help for users from competitive markets and the industry, and then the discussion shifted to the needs of existing users. Many indicated that they are unable to use supercomputers efficiently, and would be glad to attend training about this. Everyone supported the idea of consultation forums for each field of science; and the potential for preparing benchmark examples as templates will be assessed by the experts of the Competence Centre.

Use cases – HPC user presentations
During the afternoon program, representatives of various fields of science reported on their supercomputer-based research projects and answered the questions that emerged. Dr. Csaba Hetényi (Faculty of General Medicine, University of Sciences of Pécs) reported on computing target-drug interactions, followed by Dr. Márton Gróza (Karman-Mechanics Kft.) and László Ady (NextTechnologies Kft.), who gave an outline of the dilemmas emerging during industrial uses which arise from the characteristics of competitive markets, starting from HPC-based solutions of engineering simulation problems. They were followed by Dr. Győző Kaján (Research Institute of Veterinary Sciences), who often uses phylogenetic reconstructions for his research into viral evolution, and then by István Fehér (Xdriod), who initiated the audience into voice processingrelated considerations and their uses in competitive markets. Dr. Dávid Légrády (Institute of Nuclear Technologies, Technical University of Budapest) supported Hungarian nuclear energy generation by reactor dynamics analyses, which is of particular significance given that we are dealing with the safety of a nuclear power station here. Dr. János Pálhalmi (DataSenseLabs Kft.) gave a presentation about the development of biosensors and bioinformatics algorithms, and he was followed by Nikoletta Nagy (University of Debrecen), who used supercomputers for studying the gene expression of Lethrus apterus. While Béla Mihalik (IDEAS Science Kft.) reported on the simulation of the holographic projections of air-borne particles and biological agents, and on the design of an optical detection system, Norbert Hidvégi (University of Debrecen) reported on sequencing the full genome of lentil and accelerating plant breeding. Next, Gergő Thiering (Wigner), a researcher working on the implementation of quantum bits, presented his results, and then Dr. András Wacha (“Eötvös Lóránd” Research Network) gave an outline of his research into beta-peptides useful as next-generation antibiotics. Dr. Dávid Jónás (“Eötvös Lóránd” University of Sciences) uses supercomputer capacities for studying the genetic background of ageing and for an evolutionary comparison of gene expression patterns in brain tissues, and Szántó Géza (University of Debrecen) uses them for simulating the optical properties of metallic nanoparticles. Finally, Dr. Julianna Oláh (Technical University of Budapest) presented her research into solutions mimicking those of nature for producing ammonia in an energy-efficient manner. The quick questions and answers emerging after the presentations were a good indicator of the mutual interest in each other’s work, and that researchers and users may be interconnected through a lot more points than previously assumed.

Inspirational knowledge sharing
The most important lesson of the first HPC User Forum was that the Competence Centre opened up new prospects for the stakeholders by recognising that beyond the hardware and software, creating an HPC culture is also indispensable for the efficient use of supercomputers. The fact that a community – embracing anyone from users and operators, through experts and players from competitive markets, to sponsors – is also successfully forming in parallel with the building of Komondor is a clear confirmation that supercomputing in Hungary evolves in the right direction.