2nd TA visitors meeting (TAM)

Second User Group Meeting - Online event, 22 - 23 Oct 2020

This meeting is open to all HPC-Europa3 visitors whose visits have already been completed, or are still taking place, on the date of the event. All attendees are expected to present the work done during their HPC-Europa3 visit, either in a poster or a talk. The event will be a nice opportunity to network and meet other visitors from the programme!

PLEASE REGISTER HERE.

Draft agenda (timezone CEST)

Thursday, October 22, 2020

10:00 Welcome and general information: Sergi Girona, Operations Director, BSC.
10:15

Keynote lecture: John Davis, Laboratory for Open Computer Architecture (LOCA), BSC.

LOCA: Embracing Open Source Hardware to create an Open Source Ecosystem

11:00 Manuel Melle-Franco. University of Aveiro, Portugal.
Computer modelling, a fundamental tool to unravel experimental data 
11:20 Yhasmin Mendes de Moura. University of Leicester, United Kingdom.
Unveiling tropical forests: new approaches using 3D terrestrial LiDAR
11:40 Olga Stasyuk. University of Girona, Spain.    
Peptides and oxo-iron – a happy couple for catalysis
12:00 Farzaneh Jalalypour. Sabanci University, Turkey.
Perturb-Scan-Pull: A novel method facilitating conformational transitions in proteins
12:20 Oleksandr Savytskyi. Institute of Molecular Biology and Genetics, NASU, Ukraine.
The role of connective peptide 1 in human tyrosyl-tRNA synthetase and its mutant forms, associated with Charcot-Marie-Tooth neuropathy
12:40 Grigor Arakelov. Institute of Molecular Biology, Nat. Academy of Sciences, Republic of Armenia.
In silico study of the pyrin inflammasome macromolecular complex formation
13:00 Break
14:00 Fabio Lolicato. University of Heidelberg, Germany.
The α1 subunit of the Na,K-ATPase facilitates unconventional secretion of fibroblast growth factor 2 from tumor cells
14:20 Jon Ainsley. Institute of Cancer Research, United Kingdom.    
Studying glucose translocation through the OmpF wide pore channel using multiple quantum regions with QM/MM-MD techniques
14:40 Krzysztof Durka. Warsaw University of Technology, Poland.
Simulation of structures and sorption properties of organoboron covalent organic frameworks
15:00 Julia Westermayr. University of Vienna, Austria.
The SchNarc machine learning approach for photodynamics simulations
15:20 Edvin Fako. ICIQ, Tarragona, Spain.
Single atom heterogeneous catalysts - Insights from computational chemistry
15:40 Martí López. University of Barcelona, Spain.
Insights of the CO2 adsorption on doped TiC
16:00 Virtual visit to Sagrada Família. Barcelona.

Friday, October 23, 2020

10:00 Panagiotis (Takis) Tsoutsanis. Cranfield University, United Kingdom.
Stencil algorithms for high-order finite-volume methods
10:20 Mauhing Yip. Norwegian University of Science and Technology, Norway.
Boundary artifact analysis in diffusion modeling with stochastic differential equations
10:40 Emin Nuriyev. University College Dublin, Ireland.
Improving the performance of collectives in Open MPI using analytical performance model 
11:00 Geza Odor. Inst. of Technical Physics and Materials Science, Centre for Energy Research, Hungary.
The effect of noise on the synchronization dynamics of the Kuramoto model on a large human connectome graph
11:20

Fabio Del Sordo. Institute of Astrophysics FORTH, Greece.    
Stellar magnetic fields: stability and dynamos

11:40 Simppa Äkäslompolo. Max-Planck Institute für Plasmapahysik, Germany.
Serpent neutronics model of the Wendelstein 7-X Stellarator
12:00 Giorgia Fugallo. CNRS /Polytech Nantes    , France.
Metadynamics as a tool to investigate structural phase transformations in nanocrystals under pressure
12:20 Jian Fuh ONG. Extreme Light Infrastructure Nuclear Physics, Romania.
Towards optimising and validation of high power laser experiment
12:40 Giuseppe Mattia Lo Piccolo. University of Palermo, Italy.
DFT modeling of the E'-NBOHC defect pair formation mechanism in amorphous silica
13:00 Break
14:00 Estelina Lora da Silva. IFIMUP, University of Porto, Portugal.
Ab-initio study of pressure-induced phase transitions of sesquichalcogenides
14:20 Loredana Edith Daga. Università di Torino, Italy.  
Thermoelectric properties of TiMSn (M = Ni, Pd, Pt) half-Heusler alloys using hybrid density functional theory: the role of point defects
14:40 Iacopo Colonelli, Italy. TBC.
15:00 Poster Session. Open questions to the authors. (see list below)

Posters

  • Krzysztof Zborowski. Jagiellonian University in Kraków, Poland.  Extension of the HOMA model to compounds with new types of bonds.             
  • Lei Yang. Kanazawa University/Max-Planck-Institut fuer Eisenforschung, Germany. Photo-sensitive 2D-arrangement of -OH/H2O on brookite TiO2 (210)            
  • Pawel Przytarski. University of Cambridge, United Kingdom. The effect of unsteady blade row interactions on performance of multi-stage turbomachines              
  • Marco Fernandes. Universidade de Aveiro, Portugal. Optimization of an artificial neural network architecture for optical communications using parallelization techniques     
  • Javier Fernández Muñoz. Universidad Carlos III de Madrid, Spain. Enhancing data-stream programming platforms: A case for dispel4Py and GRPPI comparison            
  • Domenica Capasso. Federico II University of Naples, Italy. Exploring the binding mechanism of glycomimetics to galectins through simulations     
  • Chetan Poojari. Theoretical Physics and Center for Biophysics, Saarland University, Germany. Energetics driving Akt2 recognition of specific lipids              
  • Giorgos Nikoulis. Aristotle University of Thessaloniki, Greece. Machine-learning interatomic potential for W-Mo alloys            
  • Dusica Jovanovic. Vinca Institute of Nuclear Science, Serbia. DFT study of a relaxed amino acid, glutamine, on TiO2 surfaces            
  • Stefan Zitz. Forschungszentrum Jülich GmbH, Germany. Thin film lattice Boltzmann simulations            
  • Mauricio Rincón Bonilla. Basque Center for Applied Mathematics, Spain. Enhancing the performance of solid electrolyte LLZO through Ga/Sc co-substitution            
  • Meilani Wibowo. University of Groningen, The Netherlands. Combined RAS-srDFT for the study of electron transfer processes            
  • Burak Bal. Planck Institute for Solid State Research, Germany. Atomistic origin of failure