Multiscale biomolecular simulations in the exascale era

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The RECIPE approach to challenges in deeply heterogeneous high performance systems

David Atienza Alonso, Marina Zapater Sancho

RECIPE (REliable power and time-ConstraInts-aware Predictive management of heterogeneous Exascale systems) is a recently started project funded within the H2020 FETHPC programme, which is expressly targeted at exploring new High-Performance Computing (HPC) ...

ELSEVIER2020

Variational phase-field continuum model uncovers adhesive wear mechanisms in asperity junctions

Jean-François Molinari, Sylvain Collet

Wear is well known for causing material loss in a sliding interface. Available macroscopic approaches are bound to empirical fitting parameters, which range several orders of magnitude. Major advances in tribology have recently been achieved via Molecular ...

2020

Atomistic modeling of the solid-liquid interface of metals and alloys

Edoardo Baldi

Solidification is a phase transformation of utmost importance in material science, for it largely controls materials' microstructure on which a wide range of mechanical properties depends. Almost every human artifact undergoes a transformation that leads t ...

EPFL2020

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Michele Ceriotti, Fabio Pietrucci

Machine learning encompasses tools and algorithms that are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well, where machine learning offers promises of extracting valuable information from t ...

AMER CHEMICAL SOC2020

A Minimally Intrusive Low-Memory Approach to Resilience for Existing Transient Solvers

Allan Svejstrup Nielsen

We propose a novel, minimally intrusive approach to adding fault tolerance to existing complex scientific simulation codes, used for addressing a broad range of time-dependent problems on the next generation of supercomputers. Exascale systems have the pot ...

2019

GPU-Accelerated Finite Volume Particle Simulation of Free Jet Deviation by Multi-jet Rotating Pelton Runner

Siamak Alimirzazadeh

Numerical simulation of Pelton turbine hydrodynamics is helpful to identify the energy loss mechanisms in the runner and minimize their effect. However, it is a challenging task that involves handling the unsteady free surface flow and moving boundaries re ...

EPFL2019

The role of atomistic simulations in probing hydrogen effects on plasticity and embrittlement in metals

William Curtin, Ali Tehranchi

Atomistic simulations are a powerful complement to experimental probes for understanding the nanoscale processes associated with the effects of hydrogen (H) on plasticity and fracture that are the underlying causes of hydrogen embrittlement (HE). Current e ...

PERGAMON-ELSEVIER SCIENCE LTD2019

Equation of State of Fluid Methane from First Principles with Machine Learning Potentials

Max David Veit

The predictive simulation of molecular liquids requires potential energy surface (PES) models that are not only accurate but also computationally efficient enough to handle the large systems and long time scales required for reliable prediction of macrosco ...

AMER CHEMICAL SOC2019

Scaling and Resilience in Numerical Algorithms for Exascale Computing

Allan Svejstrup Nielsen

The first Petascale supercomputer, the IBM Roadrunner, went online in 2008. Ten years later, the community is now looking ahead to a new generation of Exascale machines. During the decade that has passed, several hundred Petascale capable machines have bee ...

EPFL2018

Application of the Denovo Discrete Ordinates Radiation Transport Code to Large-Scale Fusion Neutronics

Olivier Sauter, Ambrogio Fasoli, Basil Duval, Stefano Coda, Martinus Gijs, Jonathan Graves, Yves Martin, Duccio Testa, Patrick Blanchard, Bruno Emanuel Ferreira De Sousa Correia

Fusion energy systems pose unique challenges to the modeling and simulation community. These challenges must be met to ensure the success of the ITER experimental fusion reactor. ITER's complex systems require detailed modeling that goes beyond the scale o ...

2018

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Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Michele Ceriotti, Fabio Pietrucci

AMER CHEMICAL SOC2020