The session began with a welcome and introduction by Mateo Valero (BSC), one of the main drivers of this cooperation and a leading name in the field of HPC. This intervention was later complemented by Fabrizio Gagliardi (BSC). Afterward, Elsa Carvalho (INESC TEC) presented the work done in terms of communication by the RISC2 team, an important segment for all the news and achievements to reach all the partners and countries involved.

Carlos J. Barrios Hernandez then presented the work done within the HPC Observatory, a relevant source of information that European and Latin American research organizations can address with HPC and/or AI issues.

The session closed with an important and pertinent debate on how to strengthen cooperation in HPC between the European Union and Latin America, in which all participants contributed and gave their opinion, committing to efforts so that the work developed within the framework of RISC2 is continued.

What our partners had to say about the meeting?

Rafael Mayo Garcia, CIEMAT:

“The policy event organized by RISC2 in Brussels was of utmost importance for the development of HPC and digital capabilities for a shared infrastructure between EU and LAC. Even more, it has had crucial contributions to international entities such as CYTED, the Ibero-American Programme for the Development of Science and Technology. On the CIEMAT side, it has been a new step beyond for building and participating in a HPC shared ecosystem.”

Esteban Meneses, CeNAT:

“In Costa Rica, CeNAT plays a critical role in fostering technological change. To achieve that goal, it is fundamental to synchronize our efforts with other key players, particularly government institutions. The event policy in Brussels was a great opportunity to get closer to our science and technology ministry and start a dialogue on the importance of HPC, data science, and artificial intelligence for bringing about the societal changes we aim for.”

Esteban Mocskos, UBA:

“The Policy Event recently held in Brussels and organized by the RISC2 project had several remarkable points. The gathering of experts in HPC research and management in Latin America and Europe served to plan the next steps in the joint endeavor to deepen the collaboration in this field. The advance in management policies, application optimization, and user engagement are fundamental topics treated during the main sessions and also during the point-to-point talks in every corner of the meeting room.
I can say that this meeting will also spawn different paths in these collaboration efforts that we’ll surely see their results during the following years with a positive impact on both sides of this fruitful relationship: Latin America and Europe.”

Sergio Nesmachnow, Universidad de la República:

“The National Supercomputing Center (Uruguay) and Universidad de la República have led the development of HPC strategies and technologies and their application to relevant problems in Uruguay. Specific meetings such as the policy event organized by RISC2 in Brussels are key to present and disseminate the current developments and achievements to relevant political and technological leaders in our country, so that they gain knowledge about the usefulness of HPC technologies and infrastructure to foster the development of national scientific research in capital areas such as sustainability, energy, and social development. It was very important to present the network of collaborators in Latin America and Europe and to show the involvement of institutional and government agencies.

Within the contacts and talks during the organization of the meeting, we introduced the projecto to national authorities, including the National Director of Science and Technology, Ministry of Education and Culture, and the President of the National Agency for Research and Innovation, as well as the Uruguayan Agency for International Cooperation and academic authorities from all institutions involved in the National Supercomputing Center initiative. We hope the established contacts can result in productive joint efforts to foster the development of HPC and related scientific areas in our country and the region.”

Carla Osthoff, LNCC:

“In Brazil, LNCC is critical in providing High Performance Computing Resources for the Research Community and training Human Resources and fostering new technologies. The policy event organized by RISC2 in Brussels was fundamental to synchronizing LNCC efforts with other government institutions and international  entities. On the LNCC side, it has been a new step beyond building and participating in an HPC-shared ecosystem.

Specific meetings such as the policy event organized by RISC2 in Brussels  were very important to present the network of collaborators in Latin America and Europe and to show the involvement of institutional and government agencies.

As a result of joint activities in research and development in the areas of information and communication technologies (ICT), artificial intelligence, applied mathematics, and computational modelling, with emphasis on the areas of scientific computing and data science, a Memorandum of Understanding (MoU) have been signed between LNCC and Inria/France. As a  result of new joint activities, LNCC and INESC TEC/Portugal are starting  collaboration through INESC TEC International Visiting Researcher Programme 2023.”

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A country that does not have the computational capacity to solve its own problems will have no alternative but to try to acquire solutions provided by others. One of the most important aspects of sovereignty in the 21st century is the ability to produce mathematical models and to have the capacity to solve them. Today, the availability of computing power commensurate with one’s wealth exponentially increases a country’s capacity to produce knowledge. in the developed world, it is estimated that for every dollar invested in supercomputing, the return to society is of the order of US$ 44(1) and to the academic world US$ 30(2). For these reasons, HPC occupies an important place on the political and diplomatic agendas of developed countries. 

In Latin America, investment in HPC is very low compared to what’s the US, Asia and Europe are doing. In order to quantify this difference, we present the tables below, which show the accumulated computing capacity in the ranking of the 500 most powerful supercomputers in the world – the TOP500(3) – (Table 1), and the local reality (Table 2). Other data are also included, such as the population (in millions), the number of researchers per 1,000 inhabitants (Res/1000), the computing capacity per researcher (Gflops/Res) and the computing capacity per US$ million of GPD. In Table 1, we have grouped the countries by geographical area. America appears as the area with the highest computing capacity, essentially due to the USA, which has almost 45% of the world’s computing capacity in the TOP500. It if followed by Asia and then Europe. Tis TOP500 list includes mainly academic research centres, but also industry ones, typically those used in applied research (many private ones do not wish to publish such information for obvious reasons). For example, in Brazil – which shows good computing capacity with 88,175 TFlops – the vast majority is in the hands of the oil industry and only about 3,000 TFlops are used for basic research. Countries listed in the TOP500 invest in HPC from a few TFlops per million GDP (Belgium 5, Spain 7, Bulgaria 8), through countries investing in the order of hundreds (Italy 176, Japan 151, USA 138), to even thousands, as is the case in Finland with 1,478. For those countries where we were able to find data on the number of researchers, these range from a few Gflops per researcher (Belgium 19, Spain 24, Hungary 52) to close to 1,000 GFlops, i.e. 1 TFlop (USA 970, Italy 966), with Finland surpassing this barrier with 4,647. Note that, unlike what happens locally, countries with a certain degree of development invest every 3-4 years in supercomputing, so the data we are showing will soon be updated and there will be variations in the list. For example, this year a new supercomputer will come into operation in Spain(4), which, with an investment of some 150 million euros, will give Spain one of the most powerful supercomputers in Europe – and the world.

Table 1. HPC availability per researcher and relative to GDP in the TOP500 countries (includes HPC in industry).

The local reality is far from this data. Table 2 shows data from Argentina, Brazil, Chile and Mexico. In Chile, the availability of computing power is 2-3 times less per researcher than in countries with less computing power in the OECD and up to 100 times less than a researcher in the US. In Chile, our investment measured in TFlops per million US$ of GDP is 166 times less than in the US; with respect to European countries that invest less in HPC it is 9 times less, and with respect to the European average (including Finland) it is 80 times less, i.e. the difference is considerable. It is clear that we need to close this gap. An investment go about 5 million dollars in HPC infrastructure in the next 5 years would close this gap by a factor of almost 20 times our computational capacity. However, returning to the example of Spain, the supercomputer it will have this year will offer 23 times more computing power than at present and, therefore, we will only maintain our relative distance. If we do not invest, the dap will increase by at least 23 times and will end up being huge. Therefore, we do not only need a one-time investment, but we need to ensure a regular investment. Some neighbouring countries are already investing significantly in supercomputing. This is the case in Argentina, where they are investing 7 million dollars (2 million for the datacenter and 5 million to buy a new supercomputer), which will increase their current capacities by almost 40 times(5).

Table 2. HPC availability per researcher and relative to GDP in the region (*only HPC capacity in academia is considered in this table).

For the above reasons, we are working to convince the Chilean authorities that we must have greater funding and, more crucially, permanent state funding in HPC. In relation to this, on July 6 we signed a collaboration agreement between 44 institutions with the support of the Ministry of Science to work on the creation of the National Supercomputing Laboratory(6). The agreement recognised that supercomputers are a critical infrastructure for Chile’s development, that it is necessary to centralise the requirements/resources at the national level, obtain permanent funding from the State and create a new institutional framework to provide governance. In an unprecedented inter-institutional collaboration in Chile, the competition for HPC resources at the national level is eliminated ad the possibility of direct funding from the State is opened up without generating controversy.

Undoubtedly, supercomputing is a fundamental pillar for the development of any country, where increasing investment provides a strategic advantage, and in Latin America we should not be left behind.

By NLHPC

References

(1) Hyperion Research HPC Investments Bring High Returns

(2) EESI-2 Special Study To Measure And Model How Investments In HPC Can Create Financial ROI And Scientific Innovation In Europe 

(3) https://top500.org/ 

(4) https://www.lavanguardia.com/ciencia/20230129/8713515/llega-superordenador-marenostrum-5-bsc-barcelona.html

(5) https://www.hpcwire.com/2022/12/15/argentina-announces-new-supercomputer-for-national-science/

(6) https://uchile.cl/noticias/187955/44-instituciones-crearan-el-laboratorio-nacional-de-supercomputacion

The post Towards a greater HPC capacity in Latin America first appeared on RISC2 Project.

LNCC, represented by Carla Osthoff, Kary Ocaña and Ana Karl, presented theoretical and practical courses in Bioinformatics, HPC, Mathematical and Chemical Computing.

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Building on the success of previous editions, the seventh installment of the Costa Rica High Performance Computing School (CRHPCS) aims at preparing students and researchers to introduce HPC tools in their workflows. A selected team of international experts taught sessions on shared-memory programming, distributed-memory programming, accelerator programming, and high performance computing.  This edition had instructors Alessandro Marani and Nitin Shukla from CINECA, which greatly helped in bringing a vibrant environment to the sessions.

Bernd Mohr, from Jülich Supercomputing Centre, was the Keynote Speaker of this year’s edition of the event.  A well-known figure in the HPC community at large, Bernd presented the talk Parallel Performance Analysis at Scale: From Single Node to one Million HPC Cores. In an amazing voyage through different architecture setups, Bernd highlighted the importance and challenges of performance analysis.

For Esteban Meneses, Costa Rica HPC School General Chair, the School is a key element in building a stronger and more connected HPC community in the region. This year, thanks to the RISC2 project, we were able to gather participants from Guatemala, El Salvador, and Colombia. Creating these ties is fundamental for later developing more complex initiatives. We aim at preparing future scientists that will develop groundbreaking computer applications that tackle the most pressing problems of our region.

More information here. 

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The School aimed to provide mini-courses and talks related to programming on high-performance computers, such as parallel programming models, profiling tools, and libraries for developing optimized parallel algorithms for the SDumont user community and the high-performance computing programming community.

Due to the extensive territory of Brazil and the number of research projects, it is mandatory to provide regular HPC schools for the research community. According to Carla Osthoff, one of the organizers of this school, “SDumont is the only Brazilian supercomputer dedicated to the research community that is part of the TOP 500 list. The Brazilian Ministry of Science and Technology offers free access to all Brazilian research projects in the country and foreign collaborators. Currently, we have 238 research projects from 18 research areas.  This edition of the School received 350 registrations, but we also provided online YouTube access to the community.”

The event happened remotely, and all the sessions are available on Youtube.

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Date: March 15, 2023 | 4 p.m. (UTC)

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The computer named JUPITER (short for “Joint Undertaking Pioneer for Innovative and Transformative Exascale Research”) will be installed 2023/2024 on the campus of Forschungszentrum Jülich. It is intended that the system will be operated by the Jülich Supercomputing Centre (JSC), whose supercomputers JUWELS and JURECA currently rank among the most powerful in the world. JSC has participated in the application procedure for a high-end supercomputer as a member of the Gauss Centre for Supercomputing (GCS), an association of the three German national supercomputing centres JSC in Jülich, High Performance Computing Stuttgart (HLRS), and Leibniz Computing Centre (LRZ) in Garching. The competition was organized by the European supercomputing initiative EuroHPC JU, which was formed by the European Union together with European countries and private companies. 

JUPITER is now set to become the first European supercomputer to make the leap into the exascale class. In terms of computing power, it will be more powerful that 5 million modern laptops of PCs. Just like Jülich’s current supercomputer JUWELS, JUPITER will be based on a dynamic, modular supercomputing architecture, which Forschungszentrum Jülich developed together with European and international partners in the EU’s DEEP research projects.

In a modular supercomputer, various computing modules are coupled together. This enables program parts of complex simulations to be distributed over several modules, ensuring that the various hardware properties can be optimally utilized in each case. Its modular construction also means that the system is well prepared for integrating future technologies such as quantum computing or neurotrophic modules, which emulate the neural structure of a biological brain.

Figure Modular Supercomputing Architecture: Computing and storage modules of the exascale computer in its basis configuration (blue) as well as optional modules (green) and modules for future technologies (purple) as possible extensions. 

In its basis configuration, JUPITER will have and enormously powerful booster module with highly efficient GPU-based computation accelerators. Massively parallel applications are accelerated by this booster in a similar way to a turbocharger, for example to calculate high-resolution climate models, develop new materials, simulate complex cell processes and energy systems, advanced basic research, or train next-generation, computationally intensive machine-learning algorithms.

One major challenge is the energy that is required for such large computing power. The average power is anticipated to be up to 15 megawatts. JUPITER has been designed as a “green” supercomputer and will be powered by green electricity. The envisaged warm water cooling system should help to ensure that JUPITER achieves the highest efficiency values. At the same time, the cooling technology opens up the possibility of intelligently using the waste heat  that is produced. For example, just like its predecessor system JUWELS, JUPITER will be connected to the new low-temperature network on the Forschungszentrum Jülich campus. Further potential applications for the waste heat from JUPITER are currently being investigated by Forschungszentrum Jülich.

By Jülich Supercomputing Centre (JSC)

The first image is JUWELS: Germany’s fastest supercomputer JUWELS at Forschungszentrum Jülich, which is funded in equal parts by the Federal Ministry of Education and Research (BMBF) and the Ministry of Culture and Science of the State of North Rhine-Westphalia (MKW NRW) via the Gauss Centre for Supercomputing (GCS). (Copyright: Forschungszentrum Jülich / Sascha Kreklau)

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The talk “The Santos Dumont Supercomputer in the scenario of National and International Scientific Research” was presented on December 3, 2022, and is available here. 

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Our partners Carlos Barrios Hernandez (from Industrial University of Santander) and Esteban Meneses (from Costa Rica National High Technology Center) participated directly on the “Americas HPC Collaboration” session, on November 16, which aimed to showcase opportunities and experiences between different HPC networks. On this session, Philippe Navaux (from UFRGS and SCALAC) presented the RISC2 project.

It was also during the conference that RISC2 was honoured with the HPCwire Editors’ Choice Award for “Best HPC Collaboration (Academia/Government/Industry)” 2022.

The partners representing RISC2 were Fabrizio Gagliardi (from Barcelona Supercomputing Center), Rui Oliveira (from INESC TEC), Bernd Mohr (from Jülich Supercomputing Centre), Carlos Barrios Hernandez (from Industrial University of Santander), Esteban Meneses (from Costa Rica National High Technology Center), Pedro Alberto (From University of Coimbra), and Philippe Navaux (from UFRGS and SCALAC).

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In Life Sciences, HPC advancements can improve different areas:

• a reduced time to scientific discovery;
• the ability of generating predictions necessary for precision medicine;
• new healthcare and genomics-driven research approaches;
• the processing of huge datasets for deep and machine learning;
• the optimization of modeling, such as Computer Aided Drug Design (CADD);
• enhanched security and protection of healthcare data in HPC environments, in compliance with European GDPR regulations;
• management of massive amount of data for example for clinical trials, drug development and genomics data analytics.

The outbreak of COVID-19 has further accelerated this progress from different points of view. Some European projects aim at reusing known and active ingredients to prepare new drugs as contrast therapy against COVID disease [Exscalate4CoV, Ligate], while others focus on the management and monitoring of contagion clusters to provide an innovative approach to learn from SARS-CoV-2 crisis and derive recommendations for future waves and pandemics [Orchestra].

The ability to deal with massive amounts of data in HPC environments is also used to create databases with data from nucleic acids sequencing and use them to detect allelic variant frequencies, as in the NIG project [Nig], a collaboration with the Network for Italian Genomes. Another example of usage of this capability is the set-up of data sharing platform based on novel Federated Learning schemes, to advance research in personalised medicine in haematological diseases [Genomed4All].

Supercomputing is widely used in Drug Design (the process of finding medicines for disease for which there are no or insufficient treatments), with many projects active in this field just like RISC2.

Sometimes, when there is no previous knowledge of the biological target, just like what happened with COVID-19, discovering new drugs requires creating from scratch new molecules [Novartis]. This process involves billion dollar investments to produce and test thousands of molecules and it usually has a low success rate: only about 12% of potential drugs entering the clinical development are approved [Engitix]. The whole process from identifying a possible compound to the end of the clinical trial can take up to 10 years. Nowadays there is an uneven coverage of disease: most of the compounds are used for genetic conditions, while only a few antiviral and antibiotics have been found.

The search for candidate drugs occurs mainly through two different approaches: high-throughput screening and virtual screening. The first one is more reliable but also very expensive and time consuming: it is usually applied when dealing with well-known targets by mainly pharmaceutical companies. The second approach is a good compromise between cost and accuracy and is typically applied against relatively new targets, in academics laboratories, where it is also used to discover or understand better mechanisms of these targets. [Liu2016]

Candidate drugs are usually small molecules that bind to a specific protein or part of it, inhibiting the usual activity of the protein itself. For example, binding the correct ligand to a vial enzyme may stop viral infection. In the process of virtual screening million of compounds are screened against the target protein at different levels: the most basic one simply takes into account the shape to correctly fit into the protein, at higher level also other features are considered as specific interactions, protein flexibility, solubility, human tolerance, and so on. A “score” is assigned to each docked ligand: compounds with highest score are further studied. With massively parallel computers, we can rapidly filter extremely large molecule databases (e.g. billions of molecules).

The current computational power of HPC clusters allow us to analyze up to 3 million compounds per second [Exscalate]. Even though vaccines were developed remarkably quickly, effective drug treatments for people already suffering from covid-19 were very fresh at the beginning of the pandemic. At that time, supercomputers around the world were asked to help with drug design, a real-world example of the power of Urgent Computing. CINECA participates in Exscalate4cov [Exscalate4Cov], currently the most advanced center of competence for fighting the coronavirus, combining the most powerful supercomputing resources and Artificial Intelligence with experimental facilities and clinical validation. 

References

[Engitix] https://engitix.com/technology/

[Exscalate] https://www.exscalate.eu/en/projects.html

[Exscalate4CoV] https://www.exscalate4cov.eu/

[Genomed4All] https://genomed4all.eu/

[Ligate] https://www.ligateproject.eu/

[Liu2016] T. Liu, D. Lu, H. Zhang, M. Zheng, H. Yang, Ye. Xu, C. Luo, W. Zhu, K. Yu, and H. Jiang, “Applying high-performance computing in drug discovery and molecular simulation” Natl Sci Rev. 2016 Mar; 3(1): 49–63.

[Nig] http://www.nig.cineca.it/

[Novartis] https://www.novartis.com/stories/art-drug-design-technological-age

[Orchestra] https://orchestra-cohort.eu/

By CINECA

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