Hackathon 2022

The purpose of the meeting is to bring together young scientists and experts in methods of electronic-structure theory and high-performance computing. The main focus of the hackathon is high-performance algorithms in many-body perturbation theory especially GW. However, coupled clusters and groundstate density-functional theory will be addressed too.

The event will take place at the House of Science, the Academic Centre of the University of Latvia.

Wednesday and Thursday, June 15-16

• Arrival
• Integration of exciting with external high-performance libraries (Room 530)

Friday, June 17 (Rooms 801-804)

• 9:00-10:30 Morning session

  • NOMAD CoE goals and objectives (Claudia Draxl, Xavier Gonze, Albert Farres)

  • Short self presentation (1 slide 3 min max) of each participant

• 10:30-11:00 Break

• 11:00-12:30 Morning session continued

  • Goals for this hackhaton, also summarizing where we are, a couple of slides

    • Accuracy benchmarks (Maryam Azizi, Francisco Antonio Delesma, Alexander Buccheri, Davis Zavickis),

    • ABINIT (Matteo Giantomassi, Xavier Gonze, Myriam Azizi),

    • exciting (Andris Gulans, Alexander Buccheri),

    • FHI-AIMS

  • Presentation of scaling benchmarks (Albert Farres)

• 12:30-14:00 Lunch

• 14:00-16:00 Afternoon seesion

  • Planning decisions for the hackathon

  • Hackathon. Work by groups on the decided objectives.

• 16:00-16:30 Coffee break

• 16:30-18:00 Afternoon session continued

  • Hackathon. Work by groups, on the decided objectives

Saturday, June 18 (Rooms 801-804)

• 9:00-10:30 Morning session
  • Presentation on a coupled-clusters library (Andreas Grüneis)
• 10:30-11:00 Break
• 11:00-12:30 Morning session continued
  • Hackathon extended with coupled-clusters projects
• 12:30-14:00 Lunch
• 14:00-16:00 Afternoon session
  • Hackathon extended with coupled-clusters projects
• 16:00-16:30 Coffee break
• 16:30-18:00 Afternoon session continued
  • Short presentation of the work done by the different groups, with global discussion
  • Hackathon extended with coupled-clusters projects

Sunday, June 19

• 9:00 Meeting of NOMAD CoE PIs
• 11:30 Guided excursion and social lunch

Monday, June 20 (Rooms 801-804)

• 9:00-10:30 Morning session
  • Presentation of the EU POP project and POP analysis : tools and results (Brian Wylie)
• 10:30-11:00 Break
• 11:00-12:30 Morning session continued
  • Video conference about GreenX time-frequency library (with Dorothea Golze and Jan Wilhelm)
  • Hackathon, discussions with Brian Wylie
• 12:30-14:00 Lunch
• 14:00-16:00 Afternoon session
  • Hackathon, discussions with Brian Wylie
• 16:00-16:30 Coffee break
• 16:30-18:00
  • Presentations of the work done by the different groups, with global discussion

Tuesday, June 21

• Departure

• Claudia Draxl (HU Berlin)
• Alex Buccheri (HU Berlin)
• Sven Lubeck (HU Berlin)
• Hannah Kleine (HU Berlin)
• Benedikt Maurer (HU Berlin)
• Max Schebek (HU Berlin)
• Sebastian Tillack (HU Berlin)
• Xavier Gonze (UCLouvain, Belgium)
• Maryam Azizi (UCLouvain, Belgium)
• Matteo Giantomassi (UCLouvain, Belgium)
• Francisco Antonio Delesma (Aalto University, Finland)
• Ramón Panadés-Barrueta (TU Dresden, Germany)
• Andreas Grüneis (TU Wien, Austria)
• Ronaldo Pela (Zuse Institute Berlin, Germany)
• Anton Kozhevnikov (CSCS, Switzerland)
• Albert Farres (BSC, Spain)
• Brian Wylie (FZ Jülich, Germany)
• Dāvis Zavickis (LU)
• Jānis Užulis (LU)
• Andris Gulans (LU)

The tutorial is open for all interested. Room 202, House of Science at the Academic Centre, LU, Riga, 21.06.2022.

Topics covered:

• Introduction to parallel application performance engineering;
• Score-P instrumentation & measurement;
• CUBE performance analysis report explorer;
• Scalasca automated execution trace collection & analysis;
• Performance assessment & engineering case studies;
• (optional) Hands-on use of Score-P/CUBE/Scalasca with provided MPI+OpenMP benchmark code;
• (optional) Guided assistance apply tools and analysing participants’ own application codes.

Speaker: Brian Wylie (Forschungszentrum Jülich, Germany)

Schedule:

•  10:00-11:00 lecture
•  11:00-11:20 coffee break
•  11:20-13:00 lecture
•  13:00-13:40 lunch
•  13:40-15:20 hands-on session
•  15:20-15:40 coffee break
•  15:40-17:00 hands-on session

The event will take place at the House of Science, the Academic Centre of the University of Latvia. The instructions how to reach the venue are given here.

We have arranged the accommodation at the hotel Wellton Riga Hotel & SPA, Vaļņu iela 49, Rīga. Use bus No. 22 to arrive there from the airport, get off at the stop Autoosta.