How are the materials made? How do electrons and ions arrange in a stable structure? Is your material a metal or an insulator? Is it opaque or transparent? Finally, is it a good nuclear fuel? Density Functional Theory (DFT) is …

Density Functional Theory – What is it? Read More »

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So, what is Kokkos? Modern high performance computers have diverse and heterogeneous architectures. For applications to scale and perform well on these modern architectures, they must be re-designed with thread scalability and performance portability as a priority. Orchestrating data structures …

An introduction to Kokkos Read More »

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The deuterium-tritium fusion reaction. Red are protons, grey are neutrons. © Dominik Freinberger My last blog post was devoted to giving an introduction on what molecular dynamics, the method I am working with this summer, is. In this post I …

Nuclear Fusion – a little bit of context Read More »

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Teleportation might seem a fancy expression and you might think it’s only possible in fictional world. However, it’s the reality in quantum communication. No quantum information is actually being transferred between sender and receiver during the process except the must …

Quantum Teleportation: Fiction or Reality? Read More »

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Antiviral Drug Development with MM-PBSA Calculations This SoHPC Project aims to carry out HPC based Computational Screening for novel variants of the TAT-I24 peptide with improved binding affinity to ds-DNA. The antiviral peptide targeted in our project is TAT-I24. The …

Antiviral Drug Development with HPC Read More »

N body simulations are fundamental in many areas of research. For example, if we want to predict how galaxies evolve or how molecules interact with each other you have to compute the Gravitational or Coulomb interactions. Computational complexity The first …

Speeding up N-body simulations Read More »

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It goes without saying that the physics of an earthquake is complicated. This, in combination with the complex structure of the earth’s crust, makes the effects of earthquakes difficult to predict. Luckily, high performance computing and numerical models are the …

How to Simulate an Earthquake Read More »

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As explained at the first post, my current project will make use of a supercomputer located at University of Luxembourg, called Aion which consists of 318 compute nodes, totaling 40704 compute cores, with a peak performance of about 1,70 PetaFLOP/s. This means …

One script to rule them all Read More »

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Generating random variables from an arbitrary distribution is a surprisingly difficult task, and Hamiltonian Monte Carlo (HMC) solves this challenge in an elegant way. Let’s consider a multivariate target distribution , with parameters . Most Markov Chain Monte Carlo (MCMC) …

What is Hamiltonian Monte Carlo? Read More »

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It has been 6 weeks in the Summer of HPC and I realized I had not written a blog post that gives an insight into what we are doing. In this blog post, I would like to talk about the …

A brief overview of HiPerBorea and permaFoam Read More »

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Developing new drugs to act against COVID-19 is a current major necessity. Yet, before launching a new drug product into the market there are many steps that need to carefully followed, since the pharmaceutical industry is one of the most …

Using AI to discover new drugs for COVID Read More »

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Little bit of background The data acquired for this project is from a biomass combustion simulation inside a furnace, this involves intricate physical phenomena and due to this complexity requires the use of High-Performance Computing (HPC) platforms. In this simulation …

Remember … first impressions last Read More »

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Before the Summer of HPC started, my mentor contacted us and gave us an exercise to familiarize ourselves with the MPI library and parallel programming. The exercise required us to use the domain decomposition method and at that time, I …

Can You Briefly Explain The Domain Decomposition Method ? Read More »

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A fluid consisting of two different species of atoms (red and blue). In my first blog post, I briefly announced that I would be working on molecular dynamics simulations in the course of my project this summer. Now that I …

Molecular dynamics – what is it all about? Read More »

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Due to recent changes in travel restrictions and programme funding PRACE is planning to change fully virtual Summer of HPC 2022 into hybrid mode, where some PRACE hosting sites will provide on-site placement and mentoring face-to-face (F2F) for around 15 …

Hybrid mode in 2022 Read More »

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Summer of HPC is a PRACE programme that offers summer placements at HPC centres across Europe to late-stage undergraduate and master’s students. Up to 44 top applicants from across Europe will be selected to participate in pairs on 22 projects …

Applications are open until 26th April 2022 Read More »

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Applications will be open in February 2022. See the Timeline for more details. PRACE Summer of HPC programme is announcing projects for 2022 for preview and comments by students. Please send questions to coordinators directly by the  mid February. Clarifications will be …

Announcing PRACE summer of HPC 2022 Read More »

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