Prace Spring School 2016 and E-CAM Tutorial on Molecular and Atomistic Modelling

O’Brien Centre for Science University College Dublin, Dublin, Ireland

The programme will contain a mixture of scientific talks (HPC challenges in the field), sessions on HPC skills (parallel programming, numerical libraries) as well as application-oriented sessions with a large emphasis on hands-on practical exercises.

Different Routes to Quantum Molecular Dynamics

EPFL Lausanne, Switzerland

This is the first of E-CAM’s state of the art workshops. These workshops allow for discussion of current developments in the field and assess the impact of developed software on the academic community.

Quantum Mechanics and Electronic Structure

Maison de la Simulation Paris, France

This is the second of E-CAM’s Extended Software Development Workshops ESDW), which will take place in Paris. ESDW’s are training events  that include coding sessions and training lectures on computer hardware and advances in new architecture, parallel programming techniques and more.

Reaction Coordinates from Molecular Trajectories

Lorentz Centre Leiden , Netherlands

This is the second E-CAM’s state of the art workshops, providing a discussion of developments in the field and assessing the impact of developed software on the academic community.

E-CAM Scoping Workshop: Simulation and Modelling in Industry

Max Planck Institute for Polymer Research Mainz, Germany

The meeting has been especially designed for industry and will focus on three main areas, providing: a) A detailed account of the state of the art our key areas of simulation and of data-driven modelling b) A discussion of the direction of the E-CAM project in years 2 and 3 to ensure that the project […]

State of the art workshop: Electronic Structure

Daresbury Laboratory Daresbury, United Kingdom

This is the third state of the art workshop for 2016. It is organised by the CECAM-UK-HARTREE node and will focus on electronic structure. Scoping workshops provide a forum to survey new methods and developments in simulation. These workshops inform the software that will be developed for the E-CAM library.

Extreme-Scale State-of-the-Art Workshop

Faculty of Physics, University of Barcelona Carrer Marti i Franques 1, Barcelona, Spain

Goals of the Workshop: The central goal of the 1st E-CAM Extreme-Scale State-of-the-art Workshop is to provide a forum for fellow E-CAM application end users and developers to: Identify emerging extreme-scale computing requirements across the centre, including from both academia and industry partners Increase the centre’s awareness of current and emerging HPC hardware and software […]

Scoping workshop: Dissipative particle dynamics – Where do we stand on predictive application?

CECAM-UK-HARTREE Daresbury, United Kingdom

If you are interested in attending this event, please visit the CECAM website here. Workshop Description Dissipative particle dynamics (DPD) has seen widespread uptake since its inception as a relatively simple and inexpensive coarse-grained modeling tool ideally suited to the study of soft condensed matter systems. DPD is perhaps unusual in that its development has […]

Scoping workshop: Solubility prediction

CECAM-FR-RA Lyon and Grenoble, France

If you are interested in attending this event, please visit the CECAM website here. Workshop Description E-CAM is a H2020 project that aims to create, develop and sustain a European infrastructure for computational science applied to simulation and modelling of materials and of biologicalprocesses of industrial and societal interest. Building on the already significant network […]

Scoping workshop: Building the bridge between theories and software: SME as a boost for technology transfer in industrial simulative pipelines

Instituto Italiano di Tecnolgia Genova, Italy

If you are interested in attending this event, please visit the CECAM website here. Workshop Description In the computational chemistry/physics realm, statistical mechanics, electronic structure and multiscale modeling are three of the theoretical tools that enable understanding and modelling of physicochemical processes. Within these frameworks, several theoretical/computational methods have been reported in the literature over […]

Extended Software Development Workshop: Quantum Dynamics

CECAM-FR-MOSER Maison de la Simulation, Saclay, France

If you are interested in attending this event, please visit the CECAM website here. Workshop Description Quantum molecular dynamics simulations describe the behavior of matter at the microscopic scale and require the combined effort of theory and computation to achieve an accurate and detailed understanding of the motion of electrons and nuclei in molecular systems. […]

Extended Software Development Workshop: Intelligent high throughput computing for scientific applications

CECAM-IT-SIMUL Polytechnic University of Turin, Turin, Italy

If you are interested in attending this event, please visit the CECAM website here. Workshop Description High throughput computing (HTC) is a computing paradigm focused on the execution of many loosely coupled tasks. It is a useful and general approach to parallelizing (nearly) embarrassingly parallel problems. Distributed computing middleware, such as Celery or COMP Superscalar […]

Extended Software Development Workshop: Atomistic, Meso- and Multiscale Methods on HPC Systems

CECAM-DE-JUELICH Juelich, Germany

If you are interested in attending this event, please visit the CECAM website here. This a multi-part event and we indicate the date for the first meeting. Dates of follow ups are decided during the first event. Workshop Description E-CAM is an EINFRA project funded by H2020. Its goal is to create, develop, and sustain […]

State-of-the-Art Workshop: Improving the accuracy of ab-initio predictions for materials

CECAM-FR-MOSER Maison de la Simulation, Saclay, France

If you are interested in attending this event, please visit the CECAM website here. Workshop Description Ab-initio simulation methods are the major tool to perform research in condensed matter physics, materials science, quantum and molecular chemistry. They can be classified in terms of their accuracy and efficiency, but typically more accurate means less efficient and […]

State-of-the-Art Workshop: Large scale activated event simulations

CECAM-AT Vienna, Austria

If you are interested in attending this event, please visit the CECAM website here. Workshop Description Running on powerful computers, large-scale molecular dynamics (MD) simulations are used routinely to simulate systems of millions of atoms providing crucial insights on the atomistic level of a variety of processes of interest in physics, materials science, chemistry and […]

Extended Software Development Workshop: Scaling Electronic Structure Applications

CECAM-IRL Node Kingston Glebe, Clifden, Connemara, Clifden, Ireland

If you are interested in attending this event, please visit the CECAM website here. Workshop Description The evolutionary pressure on electronic structure software development is greatly increasing, due to the emergence of new paradigms, new kinds of users, new processes, and new tools. The large feature-full codes that were once developed within one field are […]

ESDW: Topics in Classical MD

CECAM-FR-RA Lyon and Grenoble, France

Back to Calendar If you are interested in attending this event, please visit the CECAM website here. Workshop Description Classical molecular dynamics (MD) is a broad field, with many domains of expertise. Those specialist domains include topics like transition path sampling (which harvests many examples of a process in order to study it at a […]

Electrochemical energy storage: Theory meets industry

CECAM-FR-MOSER Maison de la Simulation, Saclay, France

Back to Calendar If you are interested in attending this event, please visit the CECAM website here. Workshop Description 1/ Introduction and motivation How much energy can a device store? How fast can it be charged? These two questions are at the heart of the research on electrochemical energy storage (EES). Two main families of […]

Recent developments in quantum dynamics, an E-CAM state-of-the-art workshop

CECAM-FR-RA, Centre Blaise Pascal, Lyon Lyon and Grenoble, France

Back to Calendar If you are interested in attending this event, please visit the CECAM website here. Workshop Description The proposed workshop will gather a broad community of researchers in the field of quantum dynamics, who are actively investigating the interplay of electronic and nuclear correlation in problems spanning multiple length and time scales, and […]

Extended software development workshop in quantum dynamics

Durham University

Back to Calendar If you are interested in attending this event, please visit the CECAM website here. Workshop Description Quantum molecular dynamics simulations are pivotal to understanding and predicting the microscopic details of molecules, and strongly rely on a combined theoretical and computational effort. When considering molecular systems, the complexity of the underlying equations is […]

Inverse Molecular Design & Inference: building a Molecular Foundry

CECAM-IRL Node Kingston Glebe, Clifden, Connemara, Clifden, Ireland

Back to Calendar If you are interested in attending this event, please visit the CECAM website here. Workshop Description The overarching theme of this proposed E-CAM Transverse Extended Software Development Workshop is the design and control of molecular machines including sensors, enzymes, therapeutics, and transporters built as fusion proteins or nanocarrier-protein complexes, and in particular, […]

Extended Software Development Workshop: Mesoscopic simulation models and High-Performance Computing

CECAM-FI Aalto University, Finland

Back to Calendar If you are interested in attending this event, please visit the CECAM website here. Workshop Description In Discrete Element Methods the equation of motion of large number of particles is numerically integrated to obtain the trajectory of each particle . The collective movement of the particles very often provides the system with […]

State-of-the art workshop: Challenges in Multiphase Flows

Monash University Prato Center Prato, Tuscany, Italy

Back to Calendar If you are interested in attending this event, please visit the CECAM website here. Workshop Description The general topic of the event is computational methods to study multiphase flows . Such methods are applied in very different disciplines, such as statistical physics, materials science, applied mathematics, and engineering, with applications ranging from […]

Integration of ESL modules into electronic-structure codes

CECAM-HQ Ecole Polytechnique Fédérale de Lausanne, Switzerland

Back to Calendar If you are interested in attending this event, please visit the CECAM website here. Workshop Description The evolutionary pressure on electronic structure software development is greatly increasing, due to the emergence of new paradigms, new kinds of users, new processes, and new tools. Electronic structure software complexity is consequently also increasing, requiring […]