Categories
General

Summer of HPC: Neural networks in quantum chemistry

Summer of HPC: Neural networks in quantum chemistry

Join our team in Bratislava for the summer of 2021 and gain experience in programming neural networks and their usage in predicting molecular properties. PRACE partner countries and students studying at academic institutions in Europe have the opportunity to participate in summer internships at a HPC centre. Summer of HPC is a PRACE programme that offers summer placements at HPC centres across Europe to late-stage undergraduate and master’s students.

The main goal of this project is to investigate ability of NN frameworks to simulate molecular properties, where NN can emulate electronic wavefunction in local atomic orbitals representation as a function of molecular composition and atom positions or other molecular descriptors and representations. Our objective is to apply NN frameworks as predictor of molecular properties (energies, charges on atoms or evidence of hydrogen bonds) based on structural properties of these molecules (atomic positions). Implementation of NN frameworks will be performed using widely adopted TensorFlow library in Python code. For generation of molecular descriptors of chemical systems we apply DScribe library, which can be incorporated as a module directly in Python code. Next to the aforementioned “application part” of the project, we also plan to (in)validate the widely accepted fact, that GPGPUs are superior execution platform for NNs to CPUs.

Late-stage undergraduate and master’s students are invited to apply. Background in quantum-chemistry or physics is needed. We would alsowelcome advanced knowledge of fortran, basic knowledge of MPI, BLAS libraries and other HPC tools. Previous experience in HPC is not required as training will be provided. The most important attribute is a desire to learn, and share experiences with HPC.

Student will have access to the necessary learning material, as well as to our local IBM P775 supercomputer and x86 infiniband clusters.

The summer programme begins on July 1st and ends on August 30th 2021. At the end of the internship students present their projects and may win a prize for the best project!

Applications deadline is April 12th 2021.

Apply now

Training materials

More info about this project

QMC Hands-on Summer Workshop 29 Jun - The QMC Hands-on Summer Workshop was held in Slovakia on June 20-23, 2022. Workshop was organised by TREX project, National Competence Centre for HPC (NCC for HPC), Slovak Academy of Sciences (SAS) and the Institute of Physics SAS.
Slovakia will have a new supercomputer this year 21 Jun - Centre of Operations of the SAS has signed a contract with a supplier of a new high-performance computing system, which should be put into operation later this year. The investment in the purchase of the Devana supercomputer with an estimated output of 800 TFlops is financed from the Operational Programme Integrated Infrastructure (OPII).
Twinning SK-CZ: Engineering applications 31 May - On 12-13. May 2022, we organized a twinning workshop at the Congress Center SAS Academia in Stará Lesná with the Czech National Competence Center for HPC, which operates within IT4I in Ostrava. The workshop focused on engineering applications and advanced modeling of, for example, complex fluid dynamics, turbulence, heat transfer, acoustics, mechanics etc.
Categories
General

Summer of HPC: Efficient Fock matrix construction in localized Hartree-Fock method

Summer of HPC: Efficient Fock matrix construction in localized Hartree-Fock method

Join our team in Bratislava for the summer of 2021 and gain experience in coding, implementation and testing of parallel ab initio programme. During the two month project students will learn about fortran and MPI environments. They will also get familiar with ideas of efficient use of tensor-contractions and parallel I/O in quantum chemistry algorithms. The goal is to push the efficiency of the MPI code(s) to maximum.

PRACE partner countries and students studying at academic institutions in Europe have the opportunity to participate in summer internships at a European High Performance Computing (HPC) centre. The Summer of HPC rogramme promotes young emerging talents in HPC, increases their awareness of HPC and supports them towards becoming HPC users.

Solution of independent-particle model (DFT or Hartree-Fock method) is one of the key targets of many quantum chemistry codes. Hartree-Fock method is iterative procedure which consist of two time-consuming steps. First, construction of Fock matrix from integrals and density matrix. Second, diagonalization of constructed Fock matrix.

Several years ago we effectively removed diagonalization step which was replaced by matrix-matrix multiplications. Very recently we implemented the solution of Hartree-Fock equations in localised orbitals, which opens the route toward a code applicable for very large molecules. Currently, Fock matrix construction is implemented only in a sequential mode. The aim of the project will be the effective implementation of parallel versions of the developed software.

Students are expected to cooperate on implementation and performance testing of Fock matrix construction. Two different approaches will be implemented and tested. First, BLAS version combined with OpenMP or MPI. Second we would like to implement Fock matrix construction using sparse matrix multiplications. Both algorithms will be implemented in local version of quantum chemistry program DIRCCR12OS which is mostly coded in fortran. It contains working MPI environment so students will be using several routines already implemented in the code.

Late-stage undergraduate and master’s students are invited to apply. Background in quantum-chemistry or physics is needed. We would alsowelcome advanced knowledge of fortran, basic knowledge of MPI, BLAS libraries and other HPC tools. Previous experience in HPC is not required as training will be provided. The most important attribute is a desire to learn, and share experiences with HPC.

Student will have access to the necessary learning material, as well as to our local IBM P775 supercomputer and x86 infiniband clusters.

The summer programme begins on July 1st and ends on August 30th 2021. At the end of the internship students present their projects and may win a prize for the best project!

Applications deadline is April 12th 2021.

Apply now

Training materials

More information about project

QMC Hands-on Summer Workshop 29 Jun - The QMC Hands-on Summer Workshop was held in Slovakia on June 20-23, 2022. Workshop was organised by TREX project, National Competence Centre for HPC (NCC for HPC), Slovak Academy of Sciences (SAS) and the Institute of Physics SAS.
Slovakia will have a new supercomputer this year 21 Jun - Centre of Operations of the SAS has signed a contract with a supplier of a new high-performance computing system, which should be put into operation later this year. The investment in the purchase of the Devana supercomputer with an estimated output of 800 TFlops is financed from the Operational Programme Integrated Infrastructure (OPII).
Twinning SK-CZ: Engineering applications 31 May - On 12-13. May 2022, we organized a twinning workshop at the Congress Center SAS Academia in Stará Lesná with the Czech National Competence Center for HPC, which operates within IT4I in Ostrava. The workshop focused on engineering applications and advanced modeling of, for example, complex fluid dynamics, turbulence, heat transfer, acoustics, mechanics etc.
Categories
General

EuroHPC Summit Week 2021

EuroHPC Summit Week 2021

The EuroHPC Summit Week (EHPCSW) 2021 taking place online on March 22 – 26, 2021, will gather the main European HPC stakeholders from technology suppliers and HPC HPC infrastructures to scientific and industrial HPC users in Europe.

As in previous years, PRACE, the Partnership for Advanced Computing in Europe, organises the eighth edition of its Scientific and Industrial Conference (PRACEdays21) within the EHPCSW 2021. PRACEdays21 will bring together experts from academia and industry who will present their advancements in HPC-supported science and engineering. The EHPCSW 2021 will provide a great opportunity for the attendees to network.

The organisers of the EHPCSW 2021 are the Partnership for Advanced Computing in Europe (PRACE) and European Technology Platform for High-Performance Computing (ETP4HPC). The European Commission (EC) will represent the EuroHPC Joint Undertaking (EuroHPC ) in the organisation of the conference. The logistical organisation is supported by a local host: for the 2021 edition this will be Fundação para a Ciência e a Tecnologia – Computação Cientifica Nacional (FCT-FCCN).

Participation in the EuroHPC Summit Week 2021 including PRACEdays21 is free of charge and includes admission to all sessions, workshops, and tracks. here.

QMC Hands-on Summer Workshop 29 Jun - The QMC Hands-on Summer Workshop was held in Slovakia on June 20-23, 2022. Workshop was organised by TREX project, National Competence Centre for HPC (NCC for HPC), Slovak Academy of Sciences (SAS) and the Institute of Physics SAS.
Slovakia will have a new supercomputer this year 21 Jun - Centre of Operations of the SAS has signed a contract with a supplier of a new high-performance computing system, which should be put into operation later this year. The investment in the purchase of the Devana supercomputer with an estimated output of 800 TFlops is financed from the Operational Programme Integrated Infrastructure (OPII).
Twinning SK-CZ: Engineering applications 31 May - On 12-13. May 2022, we organized a twinning workshop at the Congress Center SAS Academia in Stará Lesná with the Czech National Competence Center for HPC, which operates within IT4I in Ostrava. The workshop focused on engineering applications and advanced modeling of, for example, complex fluid dynamics, turbulence, heat transfer, acoustics, mechanics etc.
Categories
General

International Women's Day

International Women's Day

History of IWD

International Women's Day (IWD) is celebrated on March 8th around the world. It is a focal point in the movement for women's rights. The first National Women’s Day was observed in the United States of America on February 28th. The Socialist Party of America designated this day in honour of the 1908 garment workers’ strike in New York, where 40 000 women protested against working conditions. In December 1977, the United Nations General Assembly adopted a resolution proclaiming a United Nations Day for Women's Rights and International Peace to be observed on any day of the year by Member States, in accordance with their historical and national traditions.

International Women's Day is celebrated in many countries around the world. IWD is a day when women are recognized for their achievements without regard to divisions, whether national, ethnic, linguistic, cultural, economic or political. This day is a manifestation of solidarity between women and a reminder of the effort to equalize women and at the same time the longest revolution in our history.

In 1910, a second International Conference of Working Women second International Conference of Working Women was held in Copenhagen. A woman named Clara Zetkin (Leader of the 'Women's Office' for the Social Democratic Party in Germany) tabled the idea of an International Women's Day. She proposed that every year there should be a celebration on the same day in every country – an International Women's Day – to press for their demands. The suggestion received unanimous approval and thus International Women's Day was instituted.

The following year on March 19th, 1911, International Women's Day (IWD) was marked for the first time, by over a million people in Austria-Hungary, Denmark, Germany and Switzerland. In addition to the requirements for better working conditions, the right to vote, equal pay, etc. were also demanded. Since 1975, we have commemorated the IWD as a day of international solidarity of all women striving to achieve equality, justice, peace and development.

And what about IWD in Slovakia? The first IWD national holiday in Czechoslovakia took place in 1921 and a year later IWD acquired a mass character. During the Second World War IWD was abolished and subsequently renewed after 1945.

Women and IT

Women in the STEM fields (Science, Technology, Engineering and Mathematics), including information and communication technologies (ICT) are significantly under-represented.

   According to he Ministry of Investments, Regional development and Informatization of the Slovak republic the IT sector is suffering from a global chronic shortage of ICT specialists. Women are under-represented at all levels of the digital sector in Europe. Despite the fact that the digital sector is growing rapidly, creating incrementally thousands of new jobs each year, the proportion of women in this sector is declining. Although there is a demand for ICT skills as well as rising unemployment, the EU is expected to suffer from a digital skills shortage by 2020. 52% of the EU population are women, but they represent only 17% of all ICT specialists and earn 19% less than men for the same work. In Slovakia, women only represent 13.7% of all ICT specialist, placing our country below the EU average.

According to the study of the European Commission  Women in the Digital Age the annual productivity loss for the European economy of women leaving their digital jobs to become inactive is calculated to be about 16.2 billion EUR.

The international project PRACE, in which Slovakia is represented by the Centre of Operations of the Slovak Academy of Sciences and which covers many of the HPC activities in Europe, brought attention to the examples of successful women working in this field in the Women in HPC publication. This publication is focuses on progress in the field of HPC and also on successful women in HPC sector. The number of women working in HPC is growing day by day, said Dr Sylvie Joussaume, the Chair of the PRACE Scientific Steering Committee.

In Slovakia, the AjTyvIT&nbsporganization contributes to improving the balance of women in the IT fields by organizing educational events and courses for girls and women.

An IT community portal - robimeit.sk – publishes interviews with women in IT, bringing inspirational stories to the audience.

The National Competence Centre for HPC in Slovakia we follow the equal opportunity standards and adhere strictly to the anti-discrimination principles. We hope to join in the effort to increase the number of women studying or working in the IT field in our activities during the following year.

UN Women announces the theme for International Women’s Day, March8th, 2021 (IWD 2021) as, “Women in leadership: Achieving an equal future in a COVID-19 world.” On this occasion, the National Competence Center for HPC in Slovakia would like to extend the best wishes to all women and men to find the courage to challenge and lead our society to a positive change.

QMC Hands-on Summer Workshop 29 Jun - The QMC Hands-on Summer Workshop was held in Slovakia on June 20-23, 2022. Workshop was organised by TREX project, National Competence Centre for HPC (NCC for HPC), Slovak Academy of Sciences (SAS) and the Institute of Physics SAS.
Slovakia will have a new supercomputer this year 21 Jun - Centre of Operations of the SAS has signed a contract with a supplier of a new high-performance computing system, which should be put into operation later this year. The investment in the purchase of the Devana supercomputer with an estimated output of 800 TFlops is financed from the Operational Programme Integrated Infrastructure (OPII).
Twinning SK-CZ: Engineering applications 31 May - On 12-13. May 2022, we organized a twinning workshop at the Congress Center SAS Academia in Stará Lesná with the Czech National Competence Center for HPC, which operates within IT4I in Ostrava. The workshop focused on engineering applications and advanced modeling of, for example, complex fluid dynamics, turbulence, heat transfer, acoustics, mechanics etc.
Categories
General

Services of the POP CoE

Services of the POP CoE

The Performance Optimisation and Productivity Centre of Excellence in HPC provides performance optimisation and productivity services for (your?) academic AND industrial code(s) in all domains!

The idea that drives the POP CoE (Performance Optimisation and Productivity Centre of Excellence in HPC) is a simple one: to boost productivity of EU research and industry by providing free of charge services that help improve performance of high performance computing (HPC) and parallel software. The aim of POP is to offer our world-class HPC competence to organisations that want to understand software performance issues and to adopt parallel programming best practice.

Main services of the POP CoE are: Performance Audits, Improvement Plans, Proof-of-Concept demos, and Training.

  • Performance Audits are an initial analysis measuring a range of performance metrics to assess quality of performance and identify the issues affecting performance.
  • Improvement Plans undertake further performance evaluations to qualify and quantify solutions and estimate potential improvements.
  • Proof of Concept work uses extracted application kernels to demonstrate actual benefits from tuning and optimisation.
  • Training offers events and materials covering parallel profiling tools, programming models and parallelisation approaches.

Services are free of charge to organisations, SMEs, ISVs, companies in the EU!

 Services of POP CoE are provided for:

  • Code developers. (Assessment of detailed actual behavior, suggestion of most productive directions to refactor code…)
  • Users. (Assessment of achieved performance in specific production conditions, possible improvements modifying environment setup, evidence to interact with code provider...)
  • Infrastructure operators. (Assessment of achieved performance in production conditions, possible improvements from modifying environment setup, information for time computer time allocation processes, training of support staff...)
  • Vendors. (Benchmarking, customer support, system dimensioning/design...)
QMC Hands-on Summer Workshop 29 Jun - The QMC Hands-on Summer Workshop was held in Slovakia on June 20-23, 2022. Workshop was organised by TREX project, National Competence Centre for HPC (NCC for HPC), Slovak Academy of Sciences (SAS) and the Institute of Physics SAS.
Slovakia will have a new supercomputer this year 21 Jun - Centre of Operations of the SAS has signed a contract with a supplier of a new high-performance computing system, which should be put into operation later this year. The investment in the purchase of the Devana supercomputer with an estimated output of 800 TFlops is financed from the Operational Programme Integrated Infrastructure (OPII).
Twinning SK-CZ: Engineering applications 31 May - On 12-13. May 2022, we organized a twinning workshop at the Congress Center SAS Academia in Stará Lesná with the Czech National Competence Center for HPC, which operates within IT4I in Ostrava. The workshop focused on engineering applications and advanced modeling of, for example, complex fluid dynamics, turbulence, heat transfer, acoustics, mechanics etc.
Categories
General

National Competence Centre for HPC at ITAPA

National Competence Centre for HPC at ITAPA

The 19th edition of the largest IT conference in Slovakia – ITAPA– took place on December 7 – 9, 2020. The EuroCC project and the National Competence centre for HPC was presented by Lukáš Demovič, director of the Centre of Operations of the Slovak Academy of Sciences and Chairman of the Board of the National Supercumputing centre (NSCC).

In his presentation, L. Demovič introduced the scope and goals of the EuroCC project and underlined the importance of HPC in many areas, such as innovations, digitalization and transformation of industry. The National competence centre for HPC provides services for SMEs, industry, public and academic sector and enables them to utilize HPC, AI HPDA and ML tools in their business or research.

The newly founded National supercomputing centre (NSCC) was established in 2020 as a consortium of the Centre of Operations SAS, the Ministry of Investments, Regional Development and Informatization of the Slovak Republic and the I4DI organization. The NSCC is expected to cooperate closely with the NCC for HPC.

The importance and role of the basic and applied research in the transformation of industry was debated by L. Demovič during a discussion panel together with other participants, including the Deputy Prime Minister and Minister of Economy of the Slovak Republic, Richard Sulík.

We are convinced that the EuroCC project will play a key role in overcoming barriers in introducing HPC/HPDA/AI solutions during the informatization and digitalization process and will increase the competence level in these areas in Slovakia significantly.

Reportage about NSCC

More info about the EuroCC project

QMC Hands-on Summer Workshop 29 Jun - The QMC Hands-on Summer Workshop was held in Slovakia on June 20-23, 2022. Workshop was organised by TREX project, National Competence Centre for HPC (NCC for HPC), Slovak Academy of Sciences (SAS) and the Institute of Physics SAS.
Slovakia will have a new supercomputer this year 21 Jun - Centre of Operations of the SAS has signed a contract with a supplier of a new high-performance computing system, which should be put into operation later this year. The investment in the purchase of the Devana supercomputer with an estimated output of 800 TFlops is financed from the Operational Programme Integrated Infrastructure (OPII).
Twinning SK-CZ: Engineering applications 31 May - On 12-13. May 2022, we organized a twinning workshop at the Congress Center SAS Academia in Stará Lesná with the Czech National Competence Center for HPC, which operates within IT4I in Ostrava. The workshop focused on engineering applications and advanced modeling of, for example, complex fluid dynamics, turbulence, heat transfer, acoustics, mechanics etc.
Categories
General

National Supercomputer Center was created in Slovakia

National Supercomputer Center was created in Slovakia

On November 18, the National SuperComputing Center (NSCC) was established, which will cover HPC (High Performance Computing) activities in Slovakia, including strengthening HPC competencies in close cooperation with the National Competence Centre for HPCdevelopment of HPC infrastructure, project support and investment in HPC.

The National Supercomputing Center was established as a consortium of the Centre of Operations of the Slovak Academy of Sciences (COO SAS), the Ministry of Investment, Regional Development and Informatization SR (MIRRI) and the I4DI (Innovations for Digital Infrastructure) association, whose members are Tachyum, Towercom and PosAm. During the first two years of the NSCC's activities, Lukáš Demovič, Director of COO SAS, will be the Chairman of the Board of Trustees, and Radoslav Repa, General Director of the MIRRI Digital Agenda Section, will become the Vice-Chairman of the Board of Trustees.

The vision of the National Supercomputing Center project as an association of state institutions and the private sector is, among other things, to build a new supercomputer in Slovakia, which would be at a competitive performance level in Europe and allow more extensive and efficient use of HPC technologies and utilization of high-performance data analytics tools. artificial intelligence and machine learning by Slovak users. The NSCC, in cooperation with the National Competence Center for HPC, will participate in increasing competencies in these areas, in particular by providing free consultations and educational activities for small and medium-sized enterprises, industrial companies, government entities and, last but not least, academic institutions.

The NSCC will be actively involved in European projects and international grant calls. It is expected that in the future it will represent Slovakia in European projects such as PRACE (Partnership for Advanced Computing in Europe) or EuroHPC (European High-Performance Computing Joint Undertaking).

QMC Hands-on Summer Workshop 29 Jun - The QMC Hands-on Summer Workshop was held in Slovakia on June 20-23, 2022. Workshop was organised by TREX project, National Competence Centre for HPC (NCC for HPC), Slovak Academy of Sciences (SAS) and the Institute of Physics SAS.
Slovakia will have a new supercomputer this year 21 Jun - Centre of Operations of the SAS has signed a contract with a supplier of a new high-performance computing system, which should be put into operation later this year. The investment in the purchase of the Devana supercomputer with an estimated output of 800 TFlops is financed from the Operational Programme Integrated Infrastructure (OPII).
Twinning SK-CZ: Engineering applications 31 May - On 12-13. May 2022, we organized a twinning workshop at the Congress Center SAS Academia in Stará Lesná with the Czech National Competence Center for HPC, which operates within IT4I in Ostrava. The workshop focused on engineering applications and advanced modeling of, for example, complex fluid dynamics, turbulence, heat transfer, acoustics, mechanics etc.
Categories
General

European Cyber Security Month

European Cyber Security Month

The European Cybersecurity Month (ECSM) is the EU’s annual campaign dedicated to promoting cybersecurity among citizens and organisations, and to providing up-to-date online security information through awareness raising and sharing of good practices. Each year, for the entire month of October, hundreds of activities take place across Europe, including conferences, workshops, trainings, webinars, presentations and more, to promote digital security and cyber hygiene.

The EU Agency for Cybersecurity coordinates the organisation of the ECSM campaign by acting as a “hub” for all participating Member States and EU Institutions, and by providing expert suggestions, generating synergies and promoting common messaging among EU citizens, businesses and public administration. The Agency also publishes new materials and provides expert advice on different cybersecurity topics for Member States’ audiences.

The main objectives of the European CyberSecMonth are the following:

  • Raise security awareness among a wide spectrum of addressees as defined in the EU Cyber Security Strategy.
  • Spread awareness about NIS Directive and its importance.
  • Promote rules of safer use of the Internet for all users.
  • Involve all important entities in raising security awareness.
  • Increase a media interest in raising security awareness across and outside Europe as well.
  • Enhance interest in cyber security topic through political and media coordination.

The motto of the campaign is: Cyber Security is a Shared Responsibility!

STOP THINK CONNECT

More informantion about ECSM  

EU Cyber Security Strategy

QMC Hands-on Summer Workshop 29 Jun - The QMC Hands-on Summer Workshop was held in Slovakia on June 20-23, 2022. Workshop was organised by TREX project, National Competence Centre for HPC (NCC for HPC), Slovak Academy of Sciences (SAS) and the Institute of Physics SAS.
Slovakia will have a new supercomputer this year 21 Jun - Centre of Operations of the SAS has signed a contract with a supplier of a new high-performance computing system, which should be put into operation later this year. The investment in the purchase of the Devana supercomputer with an estimated output of 800 TFlops is financed from the Operational Programme Integrated Infrastructure (OPII).
Twinning SK-CZ: Engineering applications 31 May - On 12-13. May 2022, we organized a twinning workshop at the Congress Center SAS Academia in Stará Lesná with the Czech National Competence Center for HPC, which operates within IT4I in Ostrava. The workshop focused on engineering applications and advanced modeling of, for example, complex fluid dynamics, turbulence, heat transfer, acoustics, mechanics etc.