Projects from the following research areas:
Biochemistry, Bioinformatics and Life sciences (8)
Computation of the risk of disease associated to interactions between genomic variants using the largest genome-phenome public datasets
Project Title: Computation of the risk of disease associated to interactions between genomic variants using the largest genome-phenome public datasets
Project Leader: Dr. David Torrents
Resource Awarded: 30.9 million core hours on MareNostrum
Risk to contract some diseases, like type 2 diabetes (T2D), can be partially inherited. For example, one has more risk to contract the disease if a direct familiar also has or had the disease. This is because the disease risk is transmitted through parts of the genome that we inherit from our parents when we are born. Through the comparisons between the genomes of healthy people and people with the disease, we have come to know which regions in the human genome are associated with an increased risk of the disease. However, we still don’t know all the factors that are involved in genomic disease risk. In this project, we will use a supercomputer (MareNostrum 4) to try to understand if the combination of multiple parts of the genome at once can produce an increased risk of contracting T2D. We will study the genomes of more than 70,000 people, with and without the disease, and use >15 million genomic variants, in the largest study of this type to date. Such a study can not be performed with a regular computer, but we will be able to accomplish it by using the computational facilities offered by PRACE. The knowledge that we will gain by completing this project will help us better understand the reasons why disease risk is inherited between relatives. This knowledge will also help us to ultimately create a blood test that can tell you your particular risk of contracting T2D or some other common diseases, which will lead to better disease prevention and diagnosis.
High Performance Computing assists drug design in the discovery of innovative anticancer drug candidates as ligands of the shelterin protein TPP1
Project Title: High Performance Computing assists drug design in the discovery of innovative anticancer drug candidates as ligands of the shelterin protein TPP1
Project Leader: Prof.Vittorio Limongelli
Resource Awarded: 16.5 million core hours on Joliot Curie – SKL
Simone Aureli Università della Svizzera Italiana CH , Daniele Di Marino Università della Svizzera Italiana CH
Aberrant telomeres homeostasis is essential for cell immortality, enabling cells to evade telomere-dependent senescence without reaching Hayflick limit. The Hayflick limit is correlated with the length of the telomere region at the end of DNA. During the DNA replication process, small segments of DNA are unable to be copied and are lost every time when the process is completed. The reaction core of telomere homeostasis can be found in the Shelterin complex, an hetero-hexamer protein complex functioning as the anchor point of the telomerase enzyme, which is responsible for the replication of the telomeric DNA. In this production project, we will explore new possibilities for therapies targeting the shelterin complex. Our idea is based on a very recent discovery of a specific region on one component of the shelterin complex that is called TPP1. These findings will pave the road to target the telomerization mechanism with new small compounds. We already have very promising data concerning a group of candidates with good pharmacokinetic properties, that can bind the Telomerase at the level of its anchor point (TPP1). In order to do so, we have analyzed on-line drugs databases choosing the best small molecules based on selection rules taken from literature. The successful candidates were docked on the most represented conformations of TPP1 that was extracted from a very long classical dynamics simulation. This preliminary step was performed with the aim to obtain lead-compounds with a reasonable good affinity with the active region of TPP1. During this production project, we are going to evaluate the affinity of several promising drug candidates using Funnel-Metadynamics, a free-energy calculation method recently developed in Limongelli’s group, in conjunction with the Multiple Walkers protocol, a new implementation in the Plumed plug-in.
REDInh – Uncovering RNA editing events in large non-human whole transcriptome datasets
Project Title: REDInh – Uncovering RNA editing events in large non-human whole transcriptome datasets
Project Leader: Dr Ernesto Picardi
Resource Awarded: 50 million core hours on Marconi – KNL
Tizianao Flati CINECA IT , Bruno Fosso National Research Council IT , Claudio Lo Giudice National Research Council IT
RNA editing is a widespread post-transcriptional mechanism that alters primary RNA sequences through the insertion/deletion or modification of specific nucleotides. In mammals, RNA editing affects nuclear and cytoplasmic transcripts mainly by the deamination of adenosine (A) to inosine (I) through members of ADAR enzymes. A-to-I modifications increase transcriptome and proteome diversity, and contribute in modulating gene expression at RNA level. RNA editing by A-to-I change is prominent in non-coding regions containing repetitive elements, whereas the list of ADAR substrates in protein coding genes is relatively small. RNA editing plays important roles in modulating gene expression and its deregulation has several physiological consequences. Current technologies for massive transcriptome sequencing such as RNASeq are providing accurate maps of transcriptional dynamics occurring in complex eukaryotic genomes and are facilitating the detection of post transcriptional RNA editing modifications with unprecedented resolution. The computational detection of RNA editing events in RNAseq experiments is quite intensive requiring the browsing of the human genome position by position. Therefore, the study of RNA editing in very large cohort of RNAseq data is precluded. Here, we propose to analyze RNA editing in thousands (>15,000) non-human RNAseq data from public repository through the parallel version of our specialized software named REDItools. The aim is to unveil unknown biological aspect of RNA editing as well as profile A-to-I editing in novel organisms in which this phenomenon has never been investigated so far. Results will provide novel sources of biomarkers and the first comprehensive atlas of RNA editing for free dissemination through the scientific community.
BEMM – Brain functions Emerging from a data-driven Multi scale realistic Model of the hippocampus CA1 circuitry
Project Title: BEMM – Brain functions Emerging from a data-driven Multi scale realistic Model of the hippocampus CA1 circuitry
Project Leader: Dr. Michele Migliore
Resource Awarded: 30 million core hours on Marconi – KNL
The proposed research focuses on the exploitation of the only detailed and realistic large scale 3D model of the CA1 region of the hippocampus available in the field. The hippocampus is well known to be involved in the processes related to higher brain functions (such as memory, learning, and spatial navigation) and in extremely important and widespread diseases such as Alzheimer, epilepsy, and other mental disorders. This also explains why this region is one of the most studied both experimentally and theoretically. The results that will be generated by the project will farther our understanding of the basic mechanisms underlying the emergence of higher brain functions. We expect it to have a major impact on the scientific community, promoting new experimental investigations, implementing a new reference framework to investigate the functions of a brain system, and guiding the development of a new generation of in-silico experiments. The model and the results obtained in this project will be made publicly available on the Brain Simulation Platform of the Human Brain Project.
COMPUNANOBIOSOL-COMPUTATIONAL NANOBIOSOLUTIONS: IN SILICO DRUG DESIGN OF EFFICIENT METAL COMPLEXES AND POLYOXOMETALATES FOR CANCER TREATMENTS AND ANTIBIOTIC RESISTANCE
Project Title: COMPUNANOBIOSOL-COMPUTATIONAL NANOBIOSOLUTIONS: IN SILICO DRUG DESIGN OF EFFICIENT METAL COMPLEXES AND POLYOXOMETALATES FOR CANCER TREATMENTS AND ANTIBIOTIC RESISTANCE
Project Leader: Dr Adrià Gil-Mestres
Resource Awarded: 72.6 million core hours on Marconi – KNL
Xabier Lopez Universidad del País Vasco / Euskal Herriko Unibertsitatea ES , Daniel Muñoz-Santiburcio CIC-nanoGUNE ES , Iker Ortiz de Luzuriaga Lopez CIC-nanoGUNE ES , José Manuel Lanuza Delgado Donostian International Physics Center – DIPC ES , Nuno Alexandre Guerreiro Bandeira Universidade de Lisboa PT , Paulo Jorge de Matos Costa Universidade de Lisboa PT , Nuno Galamba Universidade de Lisboa PT , Sawssen Elleuchi CIC-nanoGUNE ES , Frederico Martins Universidade de Lisboa PT
This project aims at the comprehension and rationalization of DNA interactions with polyoxometalates (POMs) and coordination complexes (CCs) including phenanthroline (phen) derivatives by computational techniques. Such knowledge is crucial for medical applications to improve drugs based on inorganic species, which are less expensive and more amenable to scale up than most of organic medicines. The obtained results will be interesting not only economically for the pharmaceutical industry but also to cover important social challenges at half-long range term since the project have in view to improve chemotherapy treatments for cancer, which is one of the main causes of death in the world, and propose innovative treatments for antibiotic bacterial resistance, which is an emergent important problem. phen derivatives are active against tumor cells. They interact and stabilize G-quadruplexes, which are alternative DNA structural motifs functionally important for transcriptional regulation. This stabilization inhibit telomerase activity, which is responsible for maintaining the length of telomeres and is involved in 85% of cancers. Such inhibition causes apoptosis of cancer cells. Since telomerase is overexpressed in the majority of tumor cells and in relative few somatic cells, it is recognized as potential cancer specific target and the study of these systems is a challenging hot topic for which computational studies become very useful. phen derivatives may also interact with the regular prokaryotic DNA. They intercalate between DNA base pairs inhibiting the replication of DNA and causing the death of bacteria. This is an innovative way to fight against the antibiotic bacterial resistance and computational studies in this rising topic of research turn out very valuable. Finally, the antitumor activity of POMs relates to their capacity to promote phosphoester bond hydrolysis. However, the application of POMs in medicine has limitations because of their instability in H2O at physiological pH and their toxicity. Current research addresses POMs modification towards higher physiological stability, higher biological activity and lower toxicity. One option is the functionalization with amino acids and biomedical investigation of POMs containing amino acids or peptides is focusing on the design of bioinorganic systems with both good activity against cancer and improved clinical safety profiles. The work in this project will go to this direction: the design and optimization of nanobioinorganic artificial phosphoesterases. Thus, we shall use several computational techniques to shed light to the main question arising from the state-of-art found in the literature: How modifications in the structure, substitutions in ligands and biofunctionalization in POMs, can improve the use of these species for medical applications? The interactions of the species with DNA will be rationalized and it is expected to shed light on the effects they have in cytotoxicity.
CDynLHCII – Clustering Dynamics of the major Light Harvesting Complexes (LHCII) of Photosystem II under Photoprotection
Project Title: CDynLHCII – Clustering Dynamics of the major Light Harvesting Complexes (LHCII) of Photosystem II under Photoprotection
Project Leader: Dr Evangelos Daskalakis
Resource Awarded: 17 million core hours on SuperMUC-NG
Sotiris Papadatos Cyprus University of Technology CY , Taxiarhis Stergiannakos Cyprus University of Technology CY , Eleni Navakoudi Cyprus University of Technology CY
Higher plants exert a delicate switch between light harvesting and photoprotective modes within the Light Harvesting Complexes (LHCII) of Photosystem II (PSII). The switch is triggered at an excess ΔpH across the thylakoid membranes that also activates the photoprotective PSII subunit S (PsbS). PsbS has been proposed to act like a seed for the LHCII aggregation/ clustering. Understanding the mechanism by which this process occurs is crucial for crop and biomass yields. Here we will run large scale Molecular Simulations of many copies of coarse-grained major LHCII trimer at low, or excess ΔpH, also in complexation with different amounts of PsbS within the thylakoid membrane. The potential of the different LHCII states to cluster together will be probed in terms of free-energies involved employing the Parallel-Tempering Metadynamics method at the Well-Tempered ensemble (PTmetad-WTE). A sequence of events will be revealed that leads from the excess ΔpH induction, to LHCII-PsbS aggregation, under photoprotection.
Developing New Treatments for Chronic and Inflammatory Pain
Project Title: Developing New Treatments for Chronic and Inflammatory Pain
Project Leader: Dr Andrew Hung
Resource Awarded: 62 million core hours on Piz Daint
David Adams University of Wollongong, Australia AU , Tom Karagiannis Monash University AU , Julia Liang Royal Melbourne Institute of Technology University AU , Lisa Barber Royal Melbourne Institute of Technology University AU , Sophia Chun Royal Melbourne Institute of Technology University AU
This project involves the use of molecular modelling and simulations methods to discover novel treatments for both chronic and inflammatory pain. Current treatments for chronic pain include opioids, which are addictive and are a potential source of substance abuse. An alternative, non-addictive potential treatment option involves the conotoxins, which are small, bioactive peptides derived from the venom of tropical marine Conus snails. Many conotoxins are known to inhibit specific receptors with high potency. This project will seek to understand how conotoxins inhibit their biological target proteins, and to help design new peptides suitable for therapy. For inflammatory pain, this project will examine compounds derived from Olea europaea (olive), identify their possible enzyme targets, and elucidate their mechanisms of action.
In silico drug trials in the beating ischaemic human heart
Project Title: In silico drug trials in the beating ischaemic human heart
Project Leader: Professor Blanca Rodriguez
Resource Awarded: 10 million core hours on SuperMUC-NG
Ruth Aris, Barcelona Supercomputing Center, SPAIN; Marina Lopez, Barcelona Supercomputing Center, SPAIN; Alfonso Santiago, Barcelona Supercomputing Center, SPAIN; Mariano Vazquez, Barcelona Supercomputing Center, SPAIN; Oliver Britton, The University of Oxford, UNITED KINGDOM; Alfonso Bueno-Orovio, The University of Oxford, UNITED KINGDOM; Julia Camps, The University of Oxford, UNITED KINGDOM; Francesc Levrero, The University of Oxford, UNITED KINGDOM; Aurore Lyon, The University of Oxford, UNITED KINGDOM; Francesca Margara, The University of Oxford, UNITED KINGDOM; Peter Marinov, The University of Oxford, UNITED KINGDOM; Hector Martinez, The University of Oxford, UNITED KINGDOM; Adam McCarthy, The University of Oxford, UNITED KINGDOM; Ana Minchole, The University of Oxford, UNITED KINGDOM; Elisa Passini, The University of Oxford, UNITED KINGDOM; Jakub Tomek, The University of Oxford, UNITED KINGDOM; Cristian Trovato, The University of Oxford, UNITED KINGDOM; Xin Zhou, The University of Oxford, UNITED KINGDOM
Cardiovascular disease stands as the major cause of death worldwide, primarily dominated by ischaemic heart disease. Ischemic heart disease results in complex electro-mechanical abnormalities in the human heart, which may lead to sudden cardiac death. Limitations in experimental and clinical techniques hamper their investigation, and there is an urgent need for novel approaches to yield effective improvements in diagnosis and treatment to decrease the mortality of such deadly condition. In this application, a systematic HPC investigation of human heart electro-mechanics will be conducted to unravel key factors determining abnormalities caused by ischaemic disease and pharmacological therapy. Clinical imaging and electrophysiological datasets will be integrated to construct patient-specific anatomically-based electro-mechanical models of ischaemic human hearts, requiring tens of millions of nodes due to numerical constraints. The large disparity in scales of the cardiac electro-mechanics problem further exacerbates convergence requirements, and the need for highly efficient and multi-physics solvers. To meet such needs, we will exploit large HPC platforms (MareNostrum IV) using Alya, a multi-physics solver in the PRACE Benchmark Suite, specifically designed to tackle large-scale coupled problems, and with almost linear scalability up to a hundred thousand cores. Following intensive validation of the personalised electro-mechanical models against clinical electrophysiological recordings and image-based deformation maps, systematic HPC simulation studies will be conducted to evaluate the safety and efficacy of anti-arrhythmic therapy building on available datasets from our pharmaceutical industry collaborators. We expect the results will identify the most effective pharmacological treatments for each ischaemic heart disease scenario. The project will demonstrate the power of HPC for in silico human clinical trials. In collaboration with our clinical and industrial partners we will investigate their translation for precision medicine and drug development pipelines.
Chemical Sciences and Materials (10)
Ab initio molecular dynamics for nanoscale osmotic energy conversion
Project Title: Ab initio molecular dynamics for nanoscale osmotic energy conversion
Project Leader: Dr Gabriele Tocci
Resource Awarded: 81.6 million core hours on Piz Daint
Team Members: Marcella Iannuzzi University of Zurich CH
A vast amount of energy, so-called blue energy, may be harnessed from the mixing of salty and fresh water at river estuaries. It is estimated that about 2 Terawatt can be extracted in principle at river outlets, the equivalent of approximately 1000 nuclear power plants. Yet, blue energy remains an unexplored source, due to the limited efficiency of conventional membranes. Recent experiments have reported on exceedingly high power generated from ionic transport across two-dimensional nanopores and nanotube membranes. Although the chemical nature and electronic properties of these materials has been suggested to be highly relevant for nanoscale osmotic energy conversion, its role for blue energy applications is not known. In this project, we will investigate the role of the electronic structure of materials on fluid and ionic transport at the nanoscale using first principles quantum mechanical simulations. In particular, we will couple accelerated ab initio molecular dynamics simulations performed on HPC facilities (Piz Daint) to hydrodynamic theories in order to compute transport properties from these simulations. We will focus on different regimes of liquid and ionic transport and investigate. In particular we will look into the linear tranport regime, where the generated electrical current is linear with the potential drop between two reservoirs, as well as at the nonlinear regime in connection with electronic transport in microelectronics. We will further explore a large variety of interfaces investigated in recent experiments or that have been predicted by computational studies. Extensive use of HPC facilities is required due to the substantial cost of ab initio simulations of liquid/solid interfaces. By the end of the three years we will have established the key principles for the development of nanomembranes for osmotic power generation. Further areas that will benefit from the proposed research are water desalination, transport in biomembranes and DNA sequencing through nanopores.
funcDYNA – Functional dynamics of the mammalian respiratory complex I
Project Title: funcDYNA – Functional dynamics of the mammalian respiratory complex I
Project Leader: Prof. Dr. Ville R. I. Kaila
Resource Awarded: 45 million core hours on MareNostrum
The respiratory complex I functions as the initial electron entry point to aerobic respiratory chains. It catalyzes the reduction of quinone in its hydrophilic domain, and employs the released free energy for pumping protons across a biological membrane, up to a remarkable distance of 200 Å away from the active site. The long-range charge transfer process electrochemically charges up a biological membrane that, in turn, powers ATP synthesis and active transport in cells. Despite recent advances in structural understanding of complex I, and functional insight from computational work in recent years, the molecular principles of the energy transduction machinery in complex I are still not well understood. Understanding complex I is of both central biochemical and biomedical interest, as this enzyme accounts for a large part of primary energy capture processes in mitochondria, whereas its dysfunction leads to development of mitochondrial diseases. Based on new cryo-electron microscopy data of different conformational states of the mammalian complex I, we will in this PRACE project employ multi-scale molecular simulations to elucidate how the enzyme dynamics regulates its biological activity. To this end, guided by the experimental electron density data, we will computationally derive structural models of the different conformational states employing a combination of atomistic molecular dynamics simulations and free energy calculation techniques. Based on the structural ensemble obtained from these simulations, proton transfer energetics will be further probed using hybrid quantum mechanics/classical mechanics (QM/MM) simulations. Our computational multi-scale approach aims to link for the first time structural transitions on the biochemically relevant micro- to millisecond timescales with the biological charge transfer activity.
STRUDEL – STRucture and Ultrafast Dynamics of WatEr above tunabLe Surfaces
Project Title: STRUDEL – STRucture and Ultrafast Dynamics of WatEr above tunabLe Surfaces
Project Leader: Prof Marie-Pierre GAIGEOT
Resource Awarded: 33 million core hours on Joliot Curie – SKL
Team Members: Simone Pezzotti Universite d’Evry val d’Essonne FR , Flavio Siro Brigiano Université d’Evry Val-d’Essonne FR
Our objective is to systematically characterize the structure and ultrafast dynamics of interfacial water as a function of the surface chemistry (hydrophobic vs hydrophilic), by combining advanced surface‐specific spectroscopic methods and theoretical modelling, in order to reveal the fundamental relationships between the macroscopic hydrophilicity/hydrophobicity of a surface and the water H-Bonded network formed above it. Despite the importance of interfacial water in atmospheric, biological, heterogeneous catalysis and advanced technological applications, such study has not been reported in the literature. This is due to the many issues and challenges that have to be overcome. Combining technological advances by the Petersen group (experimental Partner) with theoretical developments by the Gaigeot group, we will achieve and succeed in this ambitious target. We will model tunable SAMs adsorbed on a flat surface and put in contact with bulk water, for the first time with ab initio MD simulations. Due to the systems complexity and required simulation box dimensions, Tier-0 computational resources are mandatory. The methodology developed within this project will be transferable to other aqueous interfaces, thus representing an important achievement in the interfacial science community.
Novel Nanocatalysts from Ligand-Stabilized Metal Nanoclusters
Project Title: Novel Nanocatalysts from Ligand-Stabilized Metal Nanoclusters
Project Leader: Prof Hannu Hakkinen
Resource Awarded: 35.4 million core hours on MareNostrum
Team Members:Karoliina Honkala University of Jyväskylä FI , Sami Malola University of Jyväskylä FI , Elli Selenius University of Jyvaskyla FI , Nisha Mammen University of Jyvaskyla FI , Anand Mohan Verma University of Jyväskylä FI
In this project, large-scale density functional theory computations and molecular dynamics simulations are applied to investigate catalytic hydrogenation reactions at the interface of metal and ligand molecules in ligand-stabilized nanoclusters of gold and copper. The project aims at producing fundamentally new atom-scale information on how ligand effects can promote catalytic reactions while at the same time keeping the metal cluster dispersed in the active state. The simulations are connected to realistic systems that can be synthesized and characterized experimentally.
MBE-FCI: The Many-Body Expanded Full Configuration Interaction Method and Its Application to High-Accuracy Computational Thermochemistry
Project Title: MBE-FCI: The Many-Body Expanded Full Configuration Interaction Method and Its Application to High-Accuracy Computational Thermochemistry
Project Leader: Dr Janus Eriksen
Resource Awarded: 26.4 million core hours on Marconi – Broadwell
Team Members: Jürgen Gauss Johannes Gutenberg-Universität Mainz DE
Over the course of the past three decades, the field of computational chemistry has managed to manifest itself as a key complement to more traditional lab-oriented chemistry, to such an extent even that molecular properties for small- to modest-sized species may nowadays be computationally predicted to within unparalleled accuracy. The purpose of the present project proposal is to enhance the system and problem sizes that may be addressed at the highest possible level of theory, thereby further promoting the transition of computational chemistry – as a general and versatile tool to all chemists – into uncharted territory. In particular, one area where high accuracy is mandatory is computational thermochemistry, which is the discipline devoted to the determination of parameters such as enthalpies of formation of diverse molecular species, which, in turn, entirely determine their thermodynamic fate. For instance, in the case of transient species, these are not amenable to experimental characterization, so the combination of theory and computation is arguably favoured as a more powerful tool over experiment. Here, we propose a fundamental enhancement of the current state-of-the-art, formulated around the novel many-body expanded full configuration interaction (MBE-FCI) method, which has the potential to radically redefine the field.
IcePATH – Ice Nucleation Pathways, Thermodynamics and Kinetics
Project Title: IcePATH – Ice Nucleation Pathways, Thermodynamics and Kinetics
Project Leader: Dr Fabio Pietrucci
Resource Awarded: 44 million core hours on Piz Daint
Team Members: A. Marco Saitta Sorbonne Université FR , Laura Lupi University of Vienna AT
Ice nucleation is a crucial phenomenon for several different scientific fields, including climate science and cryopreservation of biological samples. After decades of efforts, the theoretical understanding of this ubiquitous phenomenon is still limited, traditionally based on classical nucleation theory despite its failure to account for all the rich and fascinating features of water crystallization. Atomistic computer simulations started only recently to be exploited in this field, and they face huge difficulties in predicting accurate and reproducible barriers and rates for nucleation. With this project we propose an original solution to this challenging problem: we will combine rigorous path sampling techniques, made feasible by the massive HPC resources of PRACE, able to unveil the complex formation mechanism of the critical nucleus, with new methodologies for the direct estimation of free energy landscapes and kinetic rates. This combination of numerical and theoretical excellence will allow us, for the first time, to provide a compelling and reliable characterization of ice nucleation mechanism, energetics and kinetics, to be compared with experiments. The outcomes of this project will open new possibilities also in the strategic field of heterogeneous ice nucleation and, beyond water, of nucleation of crystalline materials from the melt.
NANOMOLEL – Antenna-reactor nanostructures for electron injection into molecules
Project Title: NANOMOLEL – Antenna-reactor nanostructures for electron injection into molecules
Project Leader: Dr Emanuele Coccia
Resource Awarded: 30.4 million core hours on SuperMUC-NG
Team Members: Stefano Corni University of Padova IT , Mirko Vanzan University of Padova IT , Margherita Marsili University of Padova IT
The main goal of the present project is to describe injection of hot electrons into molecules induced by antenna/reactor nanostructures, recently identified in experiments as powerful catalysts for chemical processes. Using a multiscale computational approach, based on accurate electronic-structure calculations for the reactor (a transition-metal cluster) and the molecule (water) and a classical representation of the antenna (a larger plasmonic nanostructure), this work explores, with unprecedented accuracy, the role of genuine quantum effects, as the electronic/vibronic coherence of the state of the cluster+molecule, in the time-resolved evolution of the process of hot-electron injection from a metal cluster to a molecule, induced by plasmonic effects due to the antenna nanostructure. This investigation will help us to shed new light on the ultrafast mechanisms occurring in these hybrid complex systems, thanks to the combination of the theory of open quantum systems and sophisticated electronic structure calculations, leading to a deeper comprehension of quantum effects in nanostructures and also (possibly) guiding scientists towards new experiments. The success of the present project will receive a fundamental support from the massive use of high performance computing.
AMCVD – Ab initio modelling of chemical vapor deposition for efficient computational design of new advanced coatings
Project Title: AMCVD – Ab initio modelling of chemical vapor deposition for efficient computational design of new advanced coatings
Project Leader: Prof. Andrei Ruban
Resource Awarded: 54 million core hours on Piz Daint
Team Members: Axel Forslund Royal Institute of Technology SE
CVD processes are commonly used in industry as a means to deposit solid films. The deposition of hard and durable coatings on materials processing tools is one example where CVD is of great importance. Materials systems such as (Al,Ti)N and Ti(C,N) are used in industry to manifold the life time of cutting tools by depositing a thin layer of these materials on top of the tool substrates. These deposition processes are traditionally viewed as ‘black boxes’, where empirical ‘trial and error’-fashion attempts are used to optimize the deposition and thereby the film properties. Such optimizations are cumbersome due to complexity of CVD reactions and very restricted experimental possibilities for getting detailed information on the atomic level responsible for the coating formation, in particular the information related to the reaction paths of the species involved and knowledge about the adsorption and surface reactions on the substrate, different type energetics related to the film grows and interfaces formation. On the other hand, such properties can be calculated using the so-called first-principles theory, which enough accurately describes bonding formation between atoms in molecules, solids and their surfaces. Thus, first-principles (or ab initio) tools are a vital part of robust scientific investigation of the CVD processes. In this project, the-state-of-the-art ab initio code (VASP: Vienna ab initio simulation package) will be used to calculate a large variety of structures and chemical reactions related to the formation of CVD coatings. Mainly, (Al,Ti)N and Ti(C,N) systems will be investigated, their structural and thermodynamic properties. In order to get an accurate and reliable description of high-temperature properties at temperatures relevant for the CVD processes, ab initio molecular dynamics (AIMD) simulations will be performed for a number of key structures, which include different bulk alloys, their surfaces and interface. Such calculations are extremely computationally demanding, but they, in the end, should reveal very important information about working of the nature during CVD. This information then can be used for efficient computer-guided design of new advanced coatings.
ECLIPSIS – ExCited states of metaL oxynItrides for PhotocatalySIS
Project Title: ECLIPSIS – ExCited states of metaL oxynItrides for PhotocatalySIS
Project Leader: Dr Letizia Chiodo
Resource Awarded: 30 million core hours on Marconi – KNL
Team Members: Giacomo Giorgi Università di Perugia IT , Ivan Marri Istituto Nanoscienze IT , Giovanni Cantele CNR-SPIN IT , Marzio Rosi Università di Perugia IT
Renewable energy sources are at the heart of the economic, social, and environmental global issues. In particular, the conversion of solar energy in efficiently usable forms is a crucial challenge of this century. Among all, hydrogen production via solar light absorption is particularly promising. Recently, efforts have been focused in developing stable and optimal absorber compounds active in visible region (VIS). In this context, metal oxynitrides have recently attracted the attention of scientific community due to their proper VIS-absorption behaviour and high chemical stability. These complex systems have become only recently object of intense investigations and their electronic and excited properties are still largely unexplored. The scope of this proposal is to fill this gap. In this project we propose a novel and refined analysis of structural, electronic and optical properties of selected metal oxynitrides structures by advanced ab-initio methods. This approach, never applied before to these systems, can have a destructive impact in technological and industrial fields, quality life and environmental preservation and can open new perspectives for future theoretical and experimental analysis. Due to the complexity of analysed systems and of the methods applied, this project can be realized only exploiting resources offered by modern Tier0 systems.
MDGate — Hydrophobic gating in nanochannels: from simple models to biological ion channels
Project Title: MDGate — Hydrophobic gating in nanochannels: from simple models to biological ion channels
Project Leader: Prof. Alberto Giacomello
Resource Awarded: 30 million core hours on Marconi – KNL
Team Members: Antonio Tinti Sapienza University of Rome IT , Simone Meloni Sapienza University of Rome IT , Sara Marchio Sapienza University of Rome IT
Hydrophobic gating is the phenomenon by which the flux of ions or other molecules through biological ion channels or synthetic nanopores is hindered by the formation of nanoscale bubbles. Recent studies suggest that this is a generic mechanism for the closing of a number of ion channels crucial, which play a crucial role in such biological phenomena as neuron firing and muscle contraction. MDGate proposes to study via large scale molecular dynamics simulations the probability and the mechanism of hydrophobic gating in simple physical models of nanopores and in selected biological ion channels. The conformation, compliance, and hydrophobicity of the nanochannels – in addition to external parameters such as electric potential, pressure, presence of gases – have a dramatic influence on the probability of opening and closing of the gate. Once their effect is quantified, such physical parameters can be used to engineer nanosensors and nanovalves, which gate in response to specific stimuli. World-class HPC resources, together with innovative rare-event techniques, will be crucial to simulate timescales of biological relevance and quantify the effect of the different physical parameters. The microscopic understanding of the gating mechanisms gained in MDGate will have an impact both on physiology, e.g., clarifying how mutagenesis can induce dysfunction, and on the design of biomimetic nanosensors and nanovalves, inspired to the biological counterparts.
Earth System Sciences (4)
DEEPER – Impacts of DEep submEsoscale Processes on the ocEan ciRculation
Project Title: DEEPER – Impacts of DEep submEsoscale Processes on the ocEan ciRculation
Project Leader: Dr Jonathan Gula
Resource Awarded: 20 million core hours on Joliot Curie – SKL
The meridional overturning circulation controls the fluxes of heat and carbon in the ocean. It is shaped by the turbulent processes that generate mixing at the bottom of the ocean and drive upwelling of water masses along topographic slopes. These small-scale processes are not well understood nor parameterized, which limits the accuracy of ocean models and the predictive skills of climate models. The goals of DEEPER are to quantify the impacts of deep submesoscale processes and internal waves on mixing and water mass transformations. It will use all available observations and a hierarchy of numerical simulations including a new set of sub-kilometre resolution simulations covering the North Atlantic Ocean in presence of tides and near-inertial waves. In addition, DEEPER will explore ways of parameterizing impacts of deep submesoscale processes and internal waves for climate-scale ocean models using the latest advances in machine learning.
MIMOP – Modelling Ice-shelf Melting and ice-Ocean Processes via the phase-field method and direct numerical simulation
Project Title: MIMOP – Modelling Ice-shelf Melting and ice-Ocean Processes via the phase-field method and direct numerical simulation
Project Leader: Dr Louis-Alexandre Couston
Resource Awarded: 9.4 million core hours on Marconi – Broadwell
Team Members: Benjamin Favier CNRS FR , Geoffrey Vasil The University of Sydney AU , Eric Hester The University of Sydney AU
An outstanding problem in polar sciences is how quickly land-based ice in Antarctica and Greenland moves toward the oceans and contribute to sea-level rise, which is one of the most disruptive consequences of climate change. Acceleration of the outflow from polar ice sheets appears linked to enhanced melting at the ice-shelf—ocean interface. As ice shelves melt, they become thinner and provide less buttressing to the flow of land-based ice toward the oceans. Predicting accurately the melt rates of ice shelves but also sea ice and icebergs remains difficult because field measurements are difficult and have limited resolution, and because current state-of-the-art models cannot resolve the effect of ocean turbulence and basal roughness of the ice-ocean interface on the melting process. The project, MIMOP (Modelling Ice-shelf Melting and Oceanic Processes), aims to fill this critical gap by combining a highly-efficient fully-spectral Direct Numerical Simulation (DNS) code with a novel formulation of the equations for the solid/liquid phases of water based on the phase-field method. DNS enables turbulent motions to be simulated without approximation, while the phase-field method allows the ice interface to be rough and evolve in response to melting. The phase-field method has been applied in metallurgical problems and proof-of-concept simulations have demonstrated its suitability for ice melting. The project will investigate the turbulence-melting dynamics via the phase-field method for various environmental conditions. The proposed work includes investigations via DNS of the ice melting dynamics in a turbulent fluid with properties matching observations of the ocean under ice shelves at selected sites around Antarctica and comparison of DNS results with laboratory experiments of iceberg melting. Ocean turbulence and pattern formation are multi-scale processes such that the project will require a large number of three-dimensional long-time simulations with high resolution. Therefore, MIMOP critically relies on High-Performance-Computing resources provided by PRACE. The project aims to provide a step-change in our understanding of how quickly ice shelves melt currently and in the future under changing environmental conditions, and to improve the approximations of the melting dynamics in regional and global climate models.
Convection-resolving Climate on GPUs (gpuCLIMATE)
Project Title: Convection-resolving Climate on GPUs (gpuCLIMATE)
Project Leader: Prof. Christopher Schär
Resource Awarded: 95.2 million core hours on Piz Daint
Team Members: Nikolina Ban, ETH Zurich, SWITZERLAND; Roman Brogli, ETH Zurich, SWITZERLAND; Laureline Hentgen, ETH Zurich, SWITZERLAND; Adel Imamovic, ETH Zurich, SWITZERLAND; Nico Kröner, ETH Zurich, SWITZERLAND; David Leutwyler, ETH Zurich, SWITZERLAND; Daniel Lüthi, ETH Zurich, SWITZERLAND; Davide Panosetti, ETH Zurich, SWITZERLAND; Jan Rajczak, ETH Zurich, SWITZERLAND; Linda Schlemmer, ETH Zurich, SWITZERLAND; Silje Sørland, ETH Zurich, SWITZERLAND
The climate system is intimately coupled with the water cycle, and many uncertainties around climate change depend upon the representation of water vapor, cloud and precipitation processes. The currently ongoing development of high-resolution atmospheric models opens exciting prospects in this area. In particular, a further increase of the horizontal mesh size below a few kilometers will make it feasible to explicitly represent the dynamics of deep convective and thunderstorm clouds, without the help of semi-empirical parameterizations. This development allows reducing some of the key uncertainties in the current generation of climate models, and enables a more adequate representation of extreme events such as heavy precipitation events and thunderstorms. In the current project, we are developing a European-scale climate modeling capability at a horizontal resolution of about 2 km. This resolution is about 10 to 100 times higher than in conventional climate models.
From a computer science perspective, this goal poses major challenges. First, the need for increasing compute power requires the use of emerging hardware architectures that includes heterogeneous many-core architectures consisting of both “traditional” central processing units (CPUs) and accelerators (e.g., GPUs). Second, with increasing computational resolution, the model output becomes unbearably voluminous, which requires new approaches to perform the analysis online rather than storing the model output.
Using previous support from the Swiss National Science Foundation (project crCLIM) and a major computational grant at the Swiss Center for Scientific Computing (CSCS Lugano), this development is well underway and our group has conducted the first decade-long European-scale climate simulation at km-scale resolution, using a GPU version of our regional climate model COSMO. The underlying project crCLIM is highly interdisciplinary and combines the expertise of climate and computational scientists (see http://www.c2sm.ethz.ch/research/crCLIM.html).
The main objectives of the current project are: (i) to increase our understanding of the European climate and its variability, (ii) to provide continental-scale climate-change simulations and thereby to assess future changes of the hydrological cycle and of the associated changes in extreme events, and (iii) to further develop computational strategies for conducting decade-long high-resolution convection-resolving climate simulations on emerging heterogeneous supercomputing platforms. Ultimately, crCLIM will lead to a substantial reduction of some of the key uncertainties in the current generation of climate models, yield an improved representation of the water cycle including the drivers of extreme events (heavy precipitation events, floods, droughts, etc.), and enable more sophisticated climate change scenarios. This, in turn, will provide better guidance for impact assessment and climate change adaptation measures.
VARTACO – Highly turbulent Taylor-Couette flow with spanwise varying wall roughness
Project Title: VARTACO – Highly turbulent Taylor-Couette flow with spanwise varying wall roughness
Project Leader: Dr Jonathan Gula
Resource Awarded: 30 million core hours on MareNostrum
Team Members: Roberto Verzicco University of Twente NL , Richard Stevens University of Twente NL , Chong Shen Ng University of Twente NL , Xiaojue Zhu University of Twente NL , Alexander Blass University of Twente NL , Pieter Berghout University of Twente NL , Martin Assen
Many turbulent flows in nature and engineering are bounded by irregular (rough) solid boundaries.Examples include amongst many others; the atmospheric boundary layer over forest canopies or buildings, rivet rows on aircraft and wind-turbine arrays in wind farms and oceanographic flows over rough sea beds. Rarely are these flows homogeneously rough but instead they contain spatial roughness heterogeneities, which often lead to strong secondary flows in the outer layers with a substantial impact on the overall drag. Computationally, it is notoriously difficult to simulate turbulence with wall roughness, because of the large scale separation of highly turbulent flows and the special handling of irregular boundaries. In this project we plan to investigate the effects of spatial roughness heterogeneities, i.e. spanwise varying roughness on highly turbulent flow, to mimic nature and engineering applications. We plan to investigate the effect of spanwise varying roughness on the large scale structures. The studies will be carried out in a paradigmatic system: Taylor-Couette (TC) turbulence. In particular we wish to study the effect of spanwise varying roughness on fluid flow structures in the vicinity of the wall, higher order statistics, energy budgets and large-scale flow structures (e.g. Taylor rolls and large-scale circulation).
SURFER – SURFactant-laden droplEts in tuRbulence
Project Title: SURFER – SURFactant-laden droplEts in tuRbulence
Project Leader: Prof. Alfredo Soldati
Resource Awarded: 30 million core hours on Marconi – KNL
Team Members: Alessio Roccon Università degli studi di Udine IT , Giovanni Soligo Università degli studi di Udine IT
The accurate computation of multiphase flow processes is crucial to improve the energy efficiency of industrial applications and to obtain a better comprehension of many environmental phenomena. These flows are characterized by the presence of a carrier phase, a dispersed phase (e.g. droplets) and a soluble surfactant (surface active agent). This agent, which primarily reduces surface tension, strongly affects the dynamics of the dispersed phase. This proposal aims to performs a series of large-scale simulations to describe the interactions between a swarm of surfactant-laden bubbles and wall bounded turbulence. These simulations are based on an innovative simulation framework specifically developed to this purpose. The framework is based on direct numerical simulations of turbulence coupled with a phase field method to describe the interface topology and the surfactant concentration. The simulations involve the description of phenomena occurring on a wide range of spatial and temporal scales and thus high-resolution grids and high-performance computing infrastructures are needed. These simulations will be used to obtain crucial information (not accessible through experiments) on the interactions among surfactants, turbulence and interfaces.
CEWAF – Curvature effects in wall-bounded flows
Project Title: CEWAF – Curvature effects in wall-bounded flows
Project Leader: Dr. Geert Brethouwer
Resource Awarded: 30 million core hours on JUWELS
Streamline curvature effects occur in turbulent flows over wings and turbine blades and in many other engineering and aeronautical applications with curved surfaces. The impact of streamline curvature on the mean flow, turbulence and skin friction drag and other flow properties can be large. However, a systematic numerical study of longitudinal and transverse streamline curvature effects on turbulent flows at sufficiently high Reynolds numbers has not been carried out yet. I propose to perform large-scale direct numerical simulations of turbulent flows in weakly and strongly curved channels with longitudinal and transverse curvature at moderately high Reynolds numbers. Those demanding simulations are only possible with HPC resources. Through these fully resolved simulations of turbulent flows in geometries with various curvatures we obtain a better and more complete physical understanding of streamline curvature effects on wall-bounded turbulent flows. The project, moreover, produces reference data for model development and validation to support modelling of turbulent flows with streamline curvature. Turbulence models that can better take into account streamline curvature effects are valuable for aeronautical and industrial engineering.
AFTBL – Direct Numerical Simulation of Adverse and Favorable Pressure Gradient Turbulent Boundary Layers
Project Title: AFTBL – Direct Numerical Simulation of Adverse and Favorable Pressure Gradient Turbulent Boundary Layers
Project Leader: Assoc. Prof Ayse Gungor
Resource Awarded: 66.4 million core hours on Marconi – KNL
Team Members: Yvan Maciel Laval University CA , Mark Phil Simens Universidad Politecnica de Madrid ES , Taygun Recep Gungor Istanbul Technical University TR
Turbulence in adverse and favorable (A/F) pressure gradient (PG) turbulent boundary layers (TBLs) using direct numerical simulation (DNS). The adverse pressure gradient (APG) decelerates boundary layers while favourable pressure gradient (FPG) accelerates them. By accelerating/decelerating the boundary layers, the pressure force modifies the interplay between the mean flow and turbulence. These modifications may lead in turn to important global effects such as energy losses and stall of an airplane. The research program involves two DNS flow cases which are designed to have the greatest impact in terms of improving our knowledge and understanding of APG and FPG TBLs. These two large-scale simulations (upon completion will be the largest PG simulations) will enhance considerably the variety of flow situations available. The results will be analyzed to improve our understanding of the underlying physics of the layer structure, the similarity and scaling laws of PG TBLs, the effect of development history, as well as turbulence regeneration mechanisms. By improving the fundamental knowledge of PG TBLs, which are among the most difficult flows to predict using turbulence models, this research will greatly assist in the formulation of better turbulence models..
MOST-SEA The mechanics of sediment transport under sea waves
Project Title: MOST-SEA The mechanics of sediment transport under sea waves
Project Leader: Prof. Giovanna Vittori
Resource Awarded: 30 million core hours on Marconi – KNL
Team Members:Marco Mazzuoli, University of Genoa, ITALY
In the engineering practice, the initiation of sediment motion at the bottom of sea waves and the pick-up rate of the sediment from the bottom is computed in terms of the sediment characteristics and of averaged flow quantities. Many important effects, such as the interaction of the sediment grains with the turbulent structures which form in the boundary layer at the sea bottom and the effects of the unsteadiness of the flow are not accurately described by the currently used models. Moreover, existing models often provide poor predictions when compared to the measurements. In the present project we plan to perform four direct numerical simulations of the oscillatory boundary layer that forms over a movable bed made of 30 layers of sediments. The results, obtained for two different values of the Reynolds number and for three values of the diameter of the spheres, will allow us to investigate in detail the mechanics of the sediments and their interaction with the flow. The final aim of the investigation is to provide indications to develop a physically-based method to predict sediment transport at the bottom of sea waves.
Fundamental Constituents of Matter (10)
EoSQCD – Equation of State of QCD
Project Title: EoSQCD – Equation of State of QCD
Project Leader: Dr Michele Pepe
Resource Awarded: 80 million core hours on MareNostrum
Team Members:Leonardo Giusti University of Milano-Bicocca IT , Mattia Dalla Brida University of Milano-Bicocca IT
Quantum Chromodynamics (QCD) is the fundamental quantum field theory that describes the strong interactions between particles. It is one of the basic building blocks of the Standard Model of Particle Physics and it is the force responsible for the formation of nuclear matter. In particular, QCD plays a crucial and dominant role in phenomena involving the collective behaviour of strongly interacting particles that span from astrophysics and cosmology to the collisions of heavy ions. The Equation of State of QCD is a key quantity: it describes how the pressure, the energy density and the entropy density of a strongly interacting plasma change with the temperature and it represents a fundamental input in the description and understanding of the above mentioned phenomena. Studying QCD is challenging because the coupling that characterizes the strength of the strong interactions is, in general, not small and the QCD Equation of State has to be computed non-perturbatively. Numerical simulations on the lattice are the only known way to study the non-perturbative features of QCD from first principles. Extensive numerical simulations on the lattice have been carried out but the QCD Equation of State is currently known only up to the moderate temperature of about 2GeV; this limit is due to the state of the art method that is used to perform the computation. The purpose of the present application is to compute the Equation of State of QCD at zero chemical potential following an innovative approach, based on a recent conceptual progress in the formulation of relativistic thermal field theories in a moving reference frame. A crucial point is that the challenging numerical problem of considering high temperatures that affects the state of the art technique has been overcome and there is no numerical difficulty in increasing the temperature. Hence, with this project, we would like to investigate for the first time by Monte Carlo simulations in QCD on the lattice the behavior of the quark-gluon plasma in an unknown range of temperatures. We plan to investigate the Equation of State at 8 temperatures, logarithmically spaced, between moderate temperatures, around 2.5 GeV, and very high temperatures, abuot 80 GeV. In order to extrapolate the results to the continuum limit, 3 values of the lattice spacing will be taken into account. We expect to attain a final accuracy on the Equation of State of about 1-2%.
Investigation of quantum turbulence in strongly interacting Fermi systems
Project Title: Investigation of quantum turbulence in strongly interacting Fermi systems
Project Leader: Dr Gabriel Wlazłowski
Resource Awarded: 79 million core hours on Piz Daint
Team Members:Michael Forbes Washington State University USA , Saptarshi Sarkar Washington State University USA , Chunde Huang Washington State University USA , Ryan Corbin Washington State University USA , Brynmor Haskell Polish Academy of Sciences PL , Vadym Khomenko Polish Academy of Sciences PL , Buğra Tüzemen Warsaw University of Technology PL , Francesco Scazza National Research Council (CNR) IT , Giacomo Roati National Research Council (CNR) IT , Marco Antonelli Polish Academy of Sciences PL , Matthew Barton Warsaw University of Technology PL , Nicolas Chamel Université Libre de Bruxelles BE , Aurélien Sourie Université Libre de Bruxelles BE , Janusz Oleniacz Warsaw University of Technology PL , Piotr Magierski Warsaw University of Technology PL , Konrad Kobuszewski Warsaw University of Technology PL , Shi Jin University of Washington USA , Aurel Bulgac University of Washington USA , Ibrahim Abdurrahman University of Washington USA , Kazuyuki Sekizawa Niigata University JP , Kenneth Roche Pacific Northwest National Laboratory USA
Fluids accompany us every day. Their flow may be either laminar or turbulent. At low temperatures, superfluidity (or superconductivity) is a generic feature of most physical systems. While it may sound surprising, superfluids – liquids with vanishing viscosity – can also exhibit distinguishable types of flow. Superfluid systems can support rotational motion only in the form of quantum vortices. These are objects for which the circulation can take discrete values, namely, multiples of h/m, where h is Planck’s constant and m is the mass of the particles constituting the fluid. Consequently, the quantum vortex cannot slow down its circulation and eventually stop spinning (as in the case of vortices in ordinary liquids), and it must spin continuously. Typically, quantum vortices are arranged in regular lattices. This situation is equivalent to laminar flow. Under certain conditions, the quantum vortices may become “tangled” which resemble visually a spaghetti-like structure. The system exhibits then chaotic dynamics and it is analog of the turbulent flow. “Untangling” of quantum vortices and re-establishing regular lattices corresponds to a phenomenon of decay of the turbulent state. Famous physicists, like Steven Weinberg and Richard Feynman, have recognized the turbulence phenomenon as one of the biggest unsolved problems of modern science. Indeed, the problem is very complex, and the equations describing this phenomenon are very difficult to solve. However, since Feynman’s attempts to attack this problem, the situation has changed radically. Today we are equipped with new research tools: powerful supercomputers that can solve very complex mathematical equations governing the superfluid dynamics. Within this project, we will use the world’s largest computing systems and perform numerical simulations that will enable us to shed a new light on the phenomenon of the quantum turbulence. For the first time we will use fully microscopic approach, based on the density functional theory, to investigate the the quantum turbulence in regime of strong interactions. It will allow us to reveal how the energy is transferred from large scales to a small (microscopic) scale and finally dissipated. For many years it has been speculated that the quantum turbulence can also be present in superfluid interior of neutron stars. If so, it can have a strong impact on many astrophysical observables. For example, the onset of turbulence may trigger mysterious astrophysical phenomena called pulsar glitches: sudden increases in the spinning of neutron stars. The results of this project will provide microscopic foundations for a “turbulent” model of the neutron star interior that will constitute an input for large-scale hydrodynamical simulations.
Chiral flavor symmetry and axial U(1) symmetry restoration in (2+1)-flavor QCD
Project Title: Chiral flavor symmetry and axial U(1) symmetry restoration in (2+1)-flavor QCD
Project Leader: Dr. Olaf Kaczmarek
Resource Awarded: 54.4 million core hours on Piz Daint
Team Members: Frithjof Karsch University of Bielefeld DE , Anirban Lahiri University of Bielefeld DE , Simon Dentinger University of Bielefeld DE , Lukas Mazur University of Bielefeld DE , Hauke Sandmeyer University of Bielefeld DE , Jishnu Goswami University of Bielefeld DE , Heng-Tong Ding Central China Normal University CN , Sheng-Tai Li Central China Normal University CN
The goal of this proposed project is to understand the nature of the chiral transition in (2+1)-flavor QCD and, in particular, reach a better understanding of the subtle interplay of the flavor symmetry restoration leading to three massless Goldstone pions and the effective restoration of the axial U(1) symmetry. While the U_A(1) is known to be explicitly broken at low temperature due to the presence of topologically non-trivial field configurations, it also is understood that these configurations are strongly suppressed at high temperatures and may lead to an effective restoration in the vicinity of the flavor symmetry restoring, chiral phase transition. Already in the very first discussion of the quark mass dependence of the QCD phase diagram, presented by Pisarski and Wilczek, it was pointed out that the U_A(1) anomaly and its temperature dependence play a crucial role in understanding the chiral limit of the QCD transition. Nonetheless, it still is an open question how the anomaly influences the QCD phase transition in the chiral limit. In this project we will address this question by performing numerical simulations with the Highly Improved Staggered Quark (HISQ) action on large lattices with lattice spacings a~0.1fm and lage physical volumes. The calculations will be performed close to the chiral limit by using small quark masses corresponding to pion masses as small as 40 MeV. A systematic analysis of volume, quark mass and cut-off dependencies will be performed by utilizing existing data on coarser lattices and for larger values of the quark masses.
Project Title: LHC@HPC
Project Leader: Dr. Tommaso Boccali
Resource Awarded: 30 million core hours on Marconi – KNL
Team Members: Alessandro De Salvo Istituto Nazionale di Fisica Nucleare Sezione di Roma Sapienza IT , Concezio Bozzi Istituto Nazionale di Fisica Nucleare Sezione di Ferrara IT , Stefano Dal Pra Istituto Nazionale di Fisica Nucleare / CNAF IT
The Large Hadron Collider (LHC) at CERN, Geneva, is the current top machine at the energy frontier; it has already allowed for the discovery of the Higgs Boson while overall the 4 major experiments have published in excess of 2000 physics papers. It is currently the only machine allowing to simultaneously probe the Higgs and the top/B sectors of the Standard Model, searching for hints of new physics. When moving to precision physics, the measurements are often limited by the availability of the large scale detailed simulations, needed to reduce as much as possible systematic errors; on the other hand, the pledged computing does not allow for the addition of large simulated samples, being constrained by the funding agencies to a year-by-year slow increase. We want to take the opportunity given by recent developments in experiments’ software stacks, which allow for an efficient scaling of threads, to try and access large HPC facilities. Our codes are now able to run on low RAM KNL systems like the ones @CINECA-MARCONI; the access to thousands such cores will be used to boost the precision on selected measurements with large experimental and theoretical impact. The measurements we are expecting to dramatically improve using CINECA’s KNL system are: – CMS: H to bb (large reduction of systematic error) – ATLAS: dark photon searches via displaced photons – LHCb: semi-tauonic decays for R_D(*).
STRONGSCALE – Precision determination of a length scale in simulations of the strong force
Project Title: STRONGSCALE – Precision determination of a length scale in simulations of the strong force
Project Leader: Prof Kalman Szabo
Resource Awarded: 86 million core hours on Marconi – KNL
Team Members: Csaba Torok Forschungszentrum Juelich DE , Finn Stokes Forschungszentrum Juelich DE
In recent years the theoretical study of the strong interaction gained a lot of momentum through numerical simulations, this field of research is called lattice QCD. Most prominent use of these results is in experiments looking for new physics beyond the Standard Model. Here the contribution of the strong interaction has to be subtracted first, thus a solid determination of these effects is mandatory. There are several experimental searches, where the contribution of the strong force limits the discovery potential for new physics. The outcome of lattice QCD simulations is a number, that is usually given in units of an easily calculable length scale, let us call it w0. To turn the results in units of w0 into a number that can be used in experiments, the value of w0 has to be determined in physical units, i.e. in femtometers. Here we propose to make new simulations to carry out the w0 determination with a precision, that is an order of magnitude better than anything before. It will be crucial for the success of future upcoming new physics experiments and large scale lattice QCD simulations.
JOREK – Non-Linear MHD simulations of tokamak plasmas for validation and implications for ITER
Project Title: JOREK – Non-Linear MHD simulations of tokamak plasmas for validation and implications for ITER
Project Leader: Dr Shimpei Futatani
Resource Awarded: 35 million core hours on Marconi – KNL
Team Members: Pamela Stanislas Culham Centre for Fusion Energy UK , Guido Huijsmans CEA FR , Shimpei Futatani Universitat Politècnica de Catalunya ES , Siobhan Smith University of York UK , Carlos Soria del Hoyo Universidad de Sevilla ES , Marta Gruca Institute of Plasma Physics and Laser Microfusion PL , Feng Liu University of Nice FR
The project is dedicated to the nuclear fusion physics research in close collaboration with existing experimental fusion devices and the ITER organization (www.iter.org) which is an huge international nuclear fusion R&D project for the future energy production. The nuclear fusion on the earth requires the very high temperature ionized particles which can be confined by strong magnetic fields. This is essential, because no material can be sustained against such high temperature reached in a fusion reactor. One of the key issues in nuclear fusion research is the handling of the output power onto the plasma-facing components. Uncontrolled MHD (MagnetoHydroDynamics) instabilities may cause fast, transient energy exhausts from the plasma, that could potentially erode/melt those plasma facing components. The JOREK code is performed for an improved physics understanding of these MHD instabilities and their control in order to provide more accurate predictions for future devices like ITER. This requires high resolution simulations approaching as much as possible realistic experimental conditions and plasma parameters. These large scale simulations can only be executed on Tier-0 resources. There is currently strong pressure from the European and international fusion communities for JOREK to be validated against experiments and produce predictions for ITER before its operation.
Breaking the Strong Interaction: Towards Quantitative Understanding of the Quark-Gluon Plasma.
Project Title: Breaking the Strong Interaction: Towards Quantitative Understanding of the Quark-Gluon Plasma.
Project Leader: Prof Chris Allton
Resource Awarded: 30 million core hours on Marconi – KNL
Team Members: Gert Aarts Swansea University UK , Simon Hands Swansea University UK , Benjamin Jäger University of Southern Denmark, Odense DK , Michael Peardon Trinity College, Dublin IE , Jon-Ivar Skullerud National University of Ireland, Maynooth IE
There are four fundamental forces that describe all known interactions in the universe: gravity; electromagnetism; the weak interaction (which powers the sun and describes most radioactivity); and, finally the strong interaction – which is the topic of this research. The strong interaction causes quarks to be bound together in triplets into protons and neutrons, which in turn form the nucleus of atoms, and therefore make up more than 99% of all the known matter in the universe. If there were no strong interaction, these quarks would fly apart and there’d be no nuclei, and therefore no atoms, molecules, DNA, humans, planets, etc. Although the strong interaction is normally an incredibly strongly binding force (the force between quarks inside protons is the weight of three elephants!), in extreme conditions it undergoes a substantial change in character. Instead of holding quarks together, it becomes considerably weaker, and quarks can fly apart and become “free”. This new phase of matter is called the “quark-gluon” plasma. This occurs at extreme temperatures: hotter than 10 billion Celsius. These conditions obviously do not normally occur – even the core of the sun is one thousand times cooler! However, this temperature does occur naturally just after the Big Bang when the universe was a much hotter, smaller and denser place than it is today. As well as in these situations in nature, physicists can re-create a mini-version of the quark-gluon plasma by colliding large nuclei (like gold) together in a particle accelerator at virtually the speed of light. This experiment is being performed at the Large Hadron Collider in CERN. Because each nucleus is incredibly small (100 billion of them side- by-side would span a distance of 1mm) the region of quark-gluon plasma created is correspondingly small. The plasma “fireball” also expands and cools incredibly rapidly, so it quickly returns to the normal state of matter where quarks are tightly bound. For these reasons, it is incredibly difficult to get any information about the plasma phase of matter. To understand the processes occurring inside the fireball, physicists need to know its properties such as viscosity, pressure and energy density. It is also important to know at which temperature the quarks inside protons and other particles become unbound and free. With this information, it is possible to calculate how fast the fireball expands and cools, and what mixture of particles will fly out of the fireball and be observed by detectors in the experiment. This research project will use supercomputers to simulate the strong interaction in the quark-gluon phase. We will find the temperature that quarks become unbound, and calculate some of the fundamental physical properties of the plasma such as its conductivity, symmetry properties of baryons and response of hadronic excitations to the chemical potential. These quantities can then be used as inputs into the theoretical models which will enable us to understand the quark-gluon plasma, i.e. the strong interaction past its breaking point.
FunPhysGW: Fundamental Physics in the era of gravitational waves
Project Title: FunPhysGW: Fundamental Physics in the era of gravitational waves
Project Leader: Dr Helvi Witek
Resource Awarded: 30 million core hours on SuperMUC-NG
Team Members: James Cook King’s College London UK , Thomas Helfer King’s College London UK , Josu Aurrekoetxea King’s College London UK , Eugene Lim King’s College London UK , Katherine Clough Oxford University UK , Pedro Ferreira Oxford University UK , Giuseppe Ficarra King’s College London UK , Roberto Emparan Universitat de Barcelona ES , Raimon Luna Universitat de Barcelona ES , Paolo Pani Sapienza University of Rome IT , Leonardo Gualtieri Sapienza University of Rome IT , Francisco Jimenez Forteza Sapienza University of Rome IT , Swetha Bhagwat Sapienza University of Rome IT
Humankind has always been on a quest to understand the inner workings of our universe. Nowadays, pressing questions in fundamental physics include: How did the early universe evolve? What is dark matter? What is the theory of everything? General relativity is no viable candidate for quantum gravity, but what is? Attempts to solve these puzzles led to a plethora of theories beyond our standard models in gravity, cosmology or particle physics; but only nature can tell which ones are correct. The breakthrough detection of gravitational waves opened a new observational channel to tackle those questions. They give unique access to the dark universe, i.e., the highly dynamical regime of gravity that unfolds, e.g., during the collision of two black holes for which there is no electromagnetic counterpart. To identify gravity’s music within the noisy concert hall of the universe we need templates, i.e., theoretical predictions of the expected gravitational wave signal. While we know how to construct them in general relativity, little is known in extensions thereof, especially in the nonlinear regime of gravity that requires numerical relativity. Our ambitious project targets precisely this regime to predict gravitational waveforms that would enable us to tune into the sound of the universe received with LIGO/Virgo or LISA and reveal footprints of new physics. We will focus on four topics, namely (i) Black holes and fundamental fields, (ii) Compact binaries in modified gravity, (iii) Inhomogeneous inflation, and (iv) cosmic strings. To accomplish our goals we will employ two independent numerical relativity codes, the Einstein Toolkit with add-on Canuda and GRChombo. Once achieved, our project will significantly enhance our knowledge in diverse areas of physics including the nature of (quantum) gravity, cosmology, dark matter and particle physics.
MIMOSA HPC Matter Irradiating by beaMs with Orbital angular momentum: Simulations and Applications, HPC
Project Title: MIMOSA HPC Matter Irradiating by beaMs with Orbital angular momentum: Simulations and Applications, HPC
Project Leader: Dr Rachel Nuter
Resource Awarded: 15 million core hours on Joliot Curie – SKL
Team Members: Dr. Stefan Skupin Université de Lyon – FR, Dr. Benoit Chimier University of Bordeaux – FR, Dr. Guillaume Duchateau University of Bordeaux – FR, Dr. David Blackman University of Bordeaux – FR, Dr. Illia Thiele Chalmers University – SE, Dr. Philip Korneev National Research Nuclear university – RU, Mr Romain Beuton University of Bordeaux – FR, Dr. Pedro Gonzalez de Alaiza Martinez University of Bordeaux – FR, Michael Grech Universite Pierre et Marie Curie – FR
The goal of the MIMOSA project is to study the interaction of intense structured laser beams with matter in order to achieve an active control of such processes as acceleration of charged particles, generation of TeraHertz (THz), controlled plasma jet formation for astrophysics-related studies and laser-induced material modification. We will perform extensive numerical experiments on laser-matter interaction with intense laser beams carrying Orbital Angular Momentum (OAM), develop theoretical models and propose, at the end of the project, a set of relevant experiments. The originality of this project consists in studying material modifications induced by OAM laser pulses, generation of electron vortices and localized magnetic fields, optical control of the divergence of energetic proton beams, generation of directed electromagnetic pulses in THz domain.
The intense OAM laser pulses (illustrated in Figure 1) are not characterized with a cylindrical symetry; their modelisation is only accessible with 3D codes. These challenging studies require 3D numerical simulations modeling the interaction between matter and structured laser beams. These simulations are time and memory consuming. They can only be launched with modern and highly parallelized codes. We have developped in CELIA and in ILM such numerical tools, that we routinely used in Tier 1 in their 2D geometry. This MIMOSA HPC project will enable us to routinely launch 3D simulations in Tier0 system and to achieve our challenging studies. .
Large-scale SUSY phenomenology with GAMBIT
Project Title: Large-scale SUSY phenomenology with GAMBIT
Project Leader: Dr Pat Scott
Resource Awarded: 55 million core hours on Marconi – KNL
Team Members: Peter Athron, Monash University, AUSTRALIA; Csaba Balazs, Monash University, AUSTRALIA; Andrew Fowlie, Monash University, AUSTRALIA; Paul Jackson, The University of Adelaide, AUSTRALIA; Martin White, The University of Adelaide, AUSTRALIA; Jonathan Cornell, McGill University, CANADA; Marcin Chrząszcz, CERN, SWITZERLAND; Nicola Serra, Universität Zürich, SWITZERLAND; Sebastian Wild, Deutsches Elektronen-Synchrotron (DESY), GERMANY; Florian Bernlochner, Karlsruhe Institute of Technology (KIT), GERMANY; Felix Kahlhoefer, RWTH Aachen University, GERMANY; Roberto Ruiz de Austri, University of Valencia, SPAIN; Farvah Mahmoudi, Université Lyon 1, FRANCE; Julia Harz, Université Pierre et Marie Curie, FRANCE; Suraj Krishnamurthy, The University of Amsterdam, NETHERLANDS; Christoph Weniger, The University of Amsterdam, NETHERLANDS; Torsten Bringmann, University of Oslo, NORWAY; Tomas Gonzalo, University of Oslo, NORWAY; Anders Kvellestad, University of Oslo, NORWAY; Are Raklev, University of Oslo, NORWAY; Jan Conrad, Stockholm University, SWEDEN; Joakim Edsjö, Stockholm University, SWEDEN; Sanjay Bloor, Imperial College London, UNITED KINGDOM; Benjamin Farmer, Imperial College London, UNITED KINGDOM; Sebastian Hoof, Imperial College London, UNITED KINGDOM; James McKay, Imperial College London, UNITED KINGDOM; Roberto Trotta, Imperial College London, UNITED KINGDOM; Aaron Vincent, Imperial College London, UNITED KINGDOM; Andy Buckley, University of Glasgow, UNITED KINGDOM; Gregory Martinez, University of California Los Angeles, UNITED STATES; Christopher Rogan, University of Kansas, UNITED STATES
The Global and Modular Beyond-the-Standard Model Inference Tool (GAMBIT) is a project aimed at producing the most rigorous analyses and comparisons possible of theories for particle physics theories Beyond the Standard Model. It achieves this by combining the latest experimental results from dark matter searches, high-energy collider experiments such as the LHC, flavour physics, cosmology and neutrino physics. It then compares these results to the most accurate theoretical predictions of cross-sections, particle masses, scattering and decay rates, cosmic ray fluxes and neutrino oscillations using cutting-edge statistical methods, in order to produce the most up-to-date and complete picture of the search for dark matter and new physics possible.
The GAMBIT codebase has been developed over a period of five years by a team of 30 experimentalists, theorists, statisticians and computer scientists, working in very close collaboration. It draws on the expertise of members of nearly all of the leading particle and astroparticle experiments around the world, as well as many of the leading pieces of software in the field.
To date, GAMBIT has led to three landmark physics papers [1-3]. Two of these [2,3] have focused on supersymmetry, arguably the most promising theoretical framework for explaining dark matter and predicting the existence of other new particles. Due to computational constraints however, the most extensive of these analyses was able to explore just 7 of the 25 most interesting parameters of this framework. We are currently carrying out work on a 9-parameter version on a Tier 1 facility. The power of the PRACE Tier 0 infrastructure will allow us to expand our investigations to 11, 13 and 15-parameter versions, moving us closer to the ultimate goal of eventually exploring all 25 parameters.
 GAMBIT Collaboration: P. Athron, et al. Status of the scalar singlet dark matter model, EPJC in press [arXiv:1705.07931]  GAMBIT Collaboration: P. Athron, et al. Global fits of GUT-scale SUSY models with GAMBIT, EPJC in press [arXiv:1705.07935]  GAMBIT Collaboration: P. Athron, et al. A global fit of the MSSM with GAMBIT, EPJC in press [arXiv:1705.07917]
Mathematics and Computer Sciences (1)
New Records for Integer Factorization and Discrete Logarithm
Project Title: New Records for Integer Factorization and Discrete Logarithm
Project Leader: Dr Paul Zimmermann
Resource Awarded: 32 million core hours on JUWELS
Team Members: NAurore Guillevic French National Institute for computer science and applied mathematics (INRIA) FR , Fabrice Boudot Education Nationale FR , Nadia Heninger University of Pennsylvania USA , Pierrick Gaudry CNRS FR , Emmanuel Thomé INRIA FR
The project aims to set new records for integer factorization and discrete logarithm problems. These mathematical problems are the core of the security of the mainly used cryptographic internet protocols. For example, the authentication protocol of the submission website for PRACE projects is based on the hardness of the factorization of a 2048-bit integer. Setting new records is the most efficient way to convince software developers to get rid of outdated, and ultimately dangerous, security components. For instance, our team developed the Logjam attack that convinced the main web browsers’ developers to withdraw a weak security protocol. Using PRACE computers in our project will help us to set these new records, and will also help us to give more accurate estimates on the exact security of widely used key lengths (such as 1024-bit RSA or DH keys). By using a fraction of some existing large super-computers, we will be able to predict the time needed to break such protocols using PRACE and warn the cryptographic community that some cryptographic protocols can be broken with available technology.
Universe Sciences (4)
SuperStars — Self-consistent Supernova Driven Star Formation
Project Title: SuperStars — Self-consistent Supernova Driven Star Formation
Project Leader: Prof. Paolo Padoan
Resource Awarded: 16.5 million core hours on Joliot Curie – SKL
Team Members: Troels Haugbølle University of Copenhagen DK , Åke Nordlund University of Copenhagen DK , Mika Juvela University of Helsinki FI , Liubin Pan Sun Yat-sen University CN , Veli-Matti Pelkonen Universitat de Barclona ES , Lu Zujia Universitat de Barclona ES
Star formation is a fundamental and still largely unsolved problem of astrophysics and cosmology. Its complexity stems from the non-linear coupling of a broad range of scales, the interaction of turbulence, magnetic fields and gravity, and from the onset of different feedback mechanisms from massive stars, such as stellar winds, ionizing radiation and supernovae. This complexity defies an analytical approach. This project tackles the multi-scale nature of star formation with state-of-the-art adaptive-mesh-refinement methods, addressing three key questions: 1) What causes the disruption of molecular clouds, thus setting the local efficiency of star formation? 2) How can we explain the dichotomy between the global (Galactic) and local (molecular clouds) star-formation rates? 3) What is the expected variance of the star-formation rate at different scales? The computational model is ground-breaking, as it provides a self-consistent description of star formation and supernova-feedback for the first time. This is achieved by resolving the formation of individual massive stars, so the location and position of the supernovae is determined self-consistently by the star-formation process. To properly resolve the turbulent cascade driven by supernova explosions, the formation of individual massive stars, and the evolution of supernova remnants, the dynamic ranges of space and time scales are 0.01 pc to 250 pc and 0.01 yr to 70 Myr, respectively. This represents a challenging high-performance computing problem even with state-of-the-art codes and supercomputing systems. With our own version of the Ramses adaptive-mesh-refinement code on Skylake nodes, we can achieve our goal with approximately 49.5 Million core hours, which we break into three early allocations of 16.5 Million core hours. Datasets from this computational model will provide a numerical laboratory for star-formation studies, thanks to the very large sample of star-forming regions formed and evolved ab-initio (with realistic, self-generated initial and boundary conditions) in the simulation. We will generate synthetic catalogs of hundreds of molecular clouds and stellar clusters and thousands of massive stars and supernova remnants.
EAGLE-XL: simulating galaxy formation across the Universe
Project Title: EAGLE-XL: simulating galaxy formation across the Universes
Project Leader: Prof. Richard Bower
Resource Awarded: 40 million core hours on Joliot Curie – SKL
Team Members: Matthieu Schaller Leiden University NL , Joop Schaye Leiden University NL , Alejandro Benitez Llambay Durham University UK , Stuart McAlpine University of Helsinki FI , Yannick Bahe Leiden University NL , Claudia Lagos University of Western Australia AU , Francesca Pearce University of Manchester UK , Scott Kay University of Manchester UK , Aaron Ludlow University of Western Australia AU , Joshua Borrow Durham University UK , Adrian Jenkins Durham University UK , Tom Theuns Durham University UK , Pascal Elahi University of Western Australia AU , Ian Vernon Durham University UK , James Trayford Leiden University NL , Carlos Frenk Durham University UK , Peter Thomas University of Sussex UK , Peter Mitchell Leiden University NL , Robert Crain Liverpool John Moores University UK , Sylvia Ploeckinger Durham University UK , Camila Correa Leiden University NL , John Helly Durham University UK , Anna Genina Durham University UK , Folkert Nobels Leiden University NL
The aim of cosmological hydro-dynamical simulations is to study the physical processes that shape the galaxy population and their impact on the distribution of matter in the Universe. Here we propose to take the successful EAGLE cosmological simulation (Evolution and Assembly of GaLaxies and their Environments; PRACE ref-2012071242) to the next level by simulating, at the same resolution as EAGLE, a cosmological volume that is more than an order of magnitude larger. At the same time, we will capitalise on the results of an extensive exploration of the model parameter space to improve the realism of the modelling. The large increase in simulated volume is made possible thanks to the dramatic increase in speed of our new SPH code, SWIFT, that achieves an order of magnitude speed-up compared to the Gadget code used for EAGLE. The larger volume opens up several areas of research inaccessible to EAGLE, such as the study of rare objects (for example bright sub-mm galaxies and massive passive galaxies at redshift z=2), provides dramatically better statistics of galaxies and galaxy groups at redshift z=0, and allows a full study of the impact of baryon physics on the gravitational structure of the Universe. The high resolution of the proposed simulation is crucial allowing, for example, detailed studies of the environment/galaxy morphology connection at redshift z<1, while also resolving the small physical sizes of their parent galaxies at higher redshift. The new parameter space exploration will resolve several issues with the original EAGLE runs, such as the under-prediction of abundance of galaxies of Milky Way mass, the slope of the mass-metallicity relation, and the baryon fraction in galaxy groups and massive clusters. These key improvements will make this simulation one of the best interpretative tools for observational studies. The proposed flagship run will follow the formation of hundreds of thousands of galaxies from the Big Bang through to today using more than 100 billion particles and will be an order of magnitude higher-resolution than the current state-of-the-art. Even with the improved performance and leaner memory footprint of SWIFT, this flagship EAGLE-XL simulation remains a demanding calculation requiring a Tier-0 facility to access the 135TB of memory and the 40M CPU core-hours on 36000 cores that will be needed.
GalMag – A magnetic connection: from global galaxy simulations to sub-parsec interstellar turbulence
Project Title: PGalMag – A magnetic connection: from global galaxy simulations to sub-parsec interstellar turbulence
Project Leader: Dr Evangelia Ntormousi
Resource Awarded: 32 million core hours on Joliot Curie – KNL
Magnetic fields play a fundamental role in the evolution of galaxies through their dynamical impact interstellar turbulence and star formation. However, reconstructing the magnetic field of a galaxy observationally is extremely difficult, due to the inherent limitations of all available measurement methods. In order to fully understand the large and small scale impact of magnetic fields on galaxy evolution, we need high-resolution, comprehensive numerical models. This project aims to deliver the first completely self-consistent model of the Galactic magnetic field, using high-resolution, galaxy-scale simulations, followed by zoom-in simulations in regions of interest. The models will revolutionize galaxy evolution research, and will provide an invaluable resource for observers to compare with all available data.
Energy Transfer across Boundary Layers in the Earth’s Magnetosphere
Project Title: Energy Transfer across Boundary Layers in the Earth’s Magnetosphere
Project Leader: Dr. Takuma Nakamura
Resource Awarded: 20 million core hours on MareNostrum
Team Members: Philippe Bourdin, Austrian Academy of Sciences, AUSTRIA; Rumi Nakamura, Austrian Academy of Sciences, AUSTRIA; William Daughton, Los Alamos National Laboratory, UNITED STATES
In this project, a series of large-scale fully kinetic plasma simulations will be performed to understand realistic energy transfer physics in collisionless space plasmas. Space such as between planets, stars and even galaxies is almost commonly filled with plasma with its density small enough to neglect particle collisions. In such a collisionless system, the boundary layer between regions with different plasma properties plays a central role in transferring energy and controlling the dynamics of the system itself. In a representative collisionless system, the Earth’s magnetosphere, the energy input from the solar wind is transferred and changes its properties through different physical processes at various boundary layers, which eventually leads to the global dynamics of the magnetosphere and various energetic space weather phenomena. Although a number of theoretical, numerical and experimental studies have been performed to understand the boundary layer physics and related energy transfer processes in the magnetosphere, quantitative aspects of the transfer processes are still poorly understood. This is mainly because the realistic transfer processes basically involve a broad range of temporal and spatial scales from the electron kinetic to magneto-hydrodynamic (MHD) scales, which were difficult to be handled by previous research tools. Thus, the main goal of this project is to quantify the realistic energy transfer processes covering all necessary scales by effectively combining state-of-the-art fully kinetic simulations which cover a broad range of scales and high-resolution in-situ spacecraft observations which cover necessary scales to provide realistic parameters to the simulations. To this end, we will systematically perform large-scale fully kinetic simulations using the high-performance VPIC code under realistic conditions obtained from the recently launched high-resolution MMS (Magnetospheric Multiscale) spacecraft. This project is timely because (i) the proposed systematic simulations covering full electron-to-MHD scales are feasible only by the combination of high-performance VPIC code and high-performance processors on the Tier-0 system (MareNostrum), and (ii) providing realistic initial conditions to the simulations from real observations resolving the electron-scales are feasible only by the MMS spacecraft.