Newsletter

May 2018

Digital marketing

Open call for CECAM flagship event proposals 2019

The CECAM CALL for workshops and schools that will run from April 2019 to March 2020 is now open! The text for the call and information on how to submit a proposal can be found at https://www.cecam.org/submitting.html. Deadline for submissions is 16 July 2018.

Upcoming events

High Throughput Computing Workshop

High Throughput Computing Workshop
E-CAM is organising a one week (16-20 July 2018) Extended Software Development Workshop in Turin, Italy that will focus on intelligent high throughput computing (HTC) as a technique that crosses many domains within the molecular simulation community in general and the E-CAM community in particular. The workshop will be a hybrid learning/coding event targeted at scientists with particular problems to solve. There will be 3 days of tutorial content presenting 3 different task management frameworks and 2 days code development time with the framework developers to help you integrate them into your application. Read more

Extended Software Development Workshop: Quantum Dynamics

June 18-29, 2018

Organizers:
Federica Agostini
Basile Curchod
Ari Paavo Seitsonen

CECAM-FR-MOSER

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

September 3-4, 2018

Organizers:
Ignacio Pagonabarraga
Burkhard Duenweg
Godehard Sutmann


CECAM-DE-JUELICH

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

September 17-20, 2018

Organizers:
Carlo Pierleoni
Dario Alfè
David Ceperley

CECAM-FR-MOSER

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E-CAM events

E-CAM Case Study: The implementation of a hierarchical equilibration strategy for polymer melts, to help studying the rheological properties of new composite materials

hes-hideki

By Dr. Hideki Kobayashi, Max Planck Institut für Polymerforschung

Abstract

The ability to accurately determine and predict properties of newly developed polymer materials is highly important to researchers and industry, but at the same time represents a significant theoretical and computational challenge. We have developed a novel multiscale simulation method based on the hierarchical equilibration strategy, which significantly decreases the equilibrium properties calculation time while satisfying the thermodynamic consistency. A number of E-CAM modules was developed and implemented in the ESPResSo++ software package.

The launch of the E-CAM Online Training Portal

e-cam_online_training_portal_graphics
Our E-CAM training portal is now online. The goals and expected impacts for our online training infrastructure are to: (i) collect the content captured at our Extended Software Development Workshops (ESDWs); (ii) generate online training modules for each ESDW; (iii) be a repository for the data associated to our events; (iv) build tutorials on programming best practices to develop software for extreme-scale hardware; (v) Associate with other groups and projects with similar training scope. The content of the training portal is freely available upon registration, but we also keep a selection of publicly available lectures accessible directly from the E-CAM website.

Scientific reports from State-of-the-Art and Scoping Workshops 2017 are now available on our website

scientific_report
The scientific reports from the following workshops of the project E-CAM running in (2017):
  • E-CAM Scoping Workshop: "From the Atom to the Material", 18-20 September 2017, University of Cambridge (UK)
  • E-CAM State-of-the-Art Workshop WP4: "Meso and Multiscale Modelling", 29 May - 1 June 2017, University College Dublin (Ireland)

Featured Software Modules

modules

Contact Map - a package for analyzing and exploring contacts from a trajectory generated by MD

Contacts can be an important tool for defining (meta)stable states in processes involving biomolecules. For example, an analysis of contacts can be particularly useful when defining bound states during a binding processes between proteins, DNA, and small molecules (such as potential drugs). The contacts analyzed by the contact_map package can be either intermolecular or intramolecular, and can be analyzed …

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LocConQubit - a module for the construction of controlled pulses on isolated qubit systems using the Local Control Theory

lct momir
The LocConQubit module implements the Local Control Theory, an algorithm for on-the-fly construction of a time-dependent potential that drives the evolution of a Hamiltonian towards one of its eigenstates. The algorithm is applicable to any Hamiltonian that is separable into a time-dependent and into a time-independent part, where the first part is directly incorporated into the algorithm, while the …

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All featured modules

Submitted deliverables

D2.2: Identification/Selection of E-CAM Electronic Structure Codes for Development

A review of current algorithms for electronic structure calculations and an overview of the software modules to be developed within the Electronic Structure WP (WP2) of E-CAM.

D3.2: Identification/Selection of E-CAM Quantum Dynamics Codes for Development

A review of current algorithms for the simulation of quantum dynamics and an overview of the software modules to be developed within the Quantum Dynamics WP (WP3) of E-CAM.

D7.4: E-CAM Software Porting and Benchmarking Data II

Report on results of the initial porting and optimisation of 8 new E-CAM modules to massively parallel machines and their benchmarking and scaling on a variety of
architectures.
All deliverables
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This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 676531
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