CP2K User Meeting 2018

CP2K is a freely available open source program for atomistic simulation of condensed phase systems using various levels of theory from classical pair-potentials to Density Functional Theory and post-HF corrections (MP2, RPA, GW).  CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.

The annual CP2K User Meeting will take place in Lincoln on Friday 12th of January 2018.  There will be a mixture of application talks and updates on some of the latest features available in CP2K.  This year’s keynote speaker will be Prof. Jorge Kohanoff from Queen’s University Belfast.

The event is open to all and travel funding is available for UK academics – please submit an estimate of your costs when you register.  Registration is open from now until the end of December 2017.

3rd N8 Biophysical and Biochemical Symposium: Dynamics, kinetics and thermodynamics

The focus of the symposium will be the use of biophysical techniques to determine dynamics, kinetics and thermodynamics of biological processes. Previous symposia have focused on “Biophysics in Native Systems” (2017) and “Multidisciplinary Techniques” (2016). The aim of the one-day symposium is to share research and technical expertise between the N8 universities (Newcastle, Durham, York, Leeds, Sheffield, Manchester, Liverpool and Lancaster) in order to promote deeper collaboration and appreciation for facilities and expertise available across the biophysical and biochemical sciences.

The symposium will be held in Manchester Institute of Biotechnology, University of Manchester on the 12th of January 2018.  All attendees must register for the event.

Call for Student Posters – CIUK 2017

Applications for the student poster competition at Computing Insight UK (CIUK) are now open. Computing Insight UK will take place on the 12-13 December 2017 at Manchester Central Convention Complex with the main theme of joining up e-Infrastructure within the UK.

Topics of interest include, but are not limited to, all forms of advances in high performance computing, storage, networking and big data analysis. Successful applicants will be invited to display their posters during the two days of the event with a dedicated poster session scheduled for the evening of Tuesday 12 December immediately following the keynote presentation. A panel of judges will select a winning poster which will receive a prize of £500. All students who are selected to present posters will receive free conference registration.

For full details of how to apply visit the CIUK website.  Closing date 24th Nov 2017.


Build Your Own Earth

Would you like to be able to explore climate models and visualise their output? A new web-based tool from Prof David Schultz’s research group in the School of Earth and Environmental Sciences at the University of Manchester allows you to do just that. The research team consisting of Jonathan Fairman, Stuart Anderson, and Sharon Gardner, developed the “Build Your Own Earth” model using the computational power provided by N8 HPC.

Funded by the University of Manchester and NERC, Build Your Own Earth is a web-based climate modelling tool used to visualise climate model output.  The model contains 50 preselected Earth simulations where you can vary a number of characteristics of your Earth such as the tilt of the Earth’s axis, the eccentricity of the Earth’s orbit, the solar constant, the distribution of the continents and oceans, and the carbon dioxide concentration of the atmosphere. You can also view quantities such as clouds, wind, precipitation, surface air temperature, sea-surface temperature, ocean currents, and sea ice.

By using N8 HPC, the team were able to run FOAM (Fast Ocean Atmosphere Model) quickly and efficiently, allowing them to generate a large number of climate model simulations that span many years. Additionally, the team were also able to include three specific categories: Recent, Ancient and Alien Earths. Without the use of N8 HPC, it would not have been possible to produce the model on time.

Since its release, Build Your Own Earth has been used in a massive open online course (MOOC) and has also helped to develop interdisciplinary research collaborations. To find out more about the model a recently published paper “Build Your Own Earth: A Web-Based Tool for Exploring Climate Model Output in Teaching and Research” is now available or see the N8 HPC project case study.

EPSRC Tier-2 HPC Applications Open Now

EPSRC is offering open access to five new Tier-2 High-Performance Computing facilities through a call for proposals. Free access to the facilities is through a two stage peer review process with an initial closing date of the 21st of September.  There will only be three calls a year for access to the facilities.

The five facilities users can access through this call are:

  • Cirrus HPC System – 10,000 core system based on Intel Xeon Broadwell
  • GW4 – Test bed for emerging architectures including ARM, GPU and Xeon Phi
  • CSD3 – 24,000 cores of Intel Xeon Skylake, 342 Intel Xeon Phi and 360 NVidia GPUs
  • HPC Midlands – 14,336 core system based on the Intel Xeon processor
  • National GPU facility JADE – 22 NVIDIA DGX-1 Deep Learning systems

Further details on each of these systems can be found in the call document.

The aim of the call is to provide access to the national Tier-2 HPC facilities for adventurous high-risk, high-reward projects that will benefit from the diversity of computing architectures available at Tier-2.

A non-exclusive list of eligible projects includes:

  • Short computational projects that do not warrant a full grant application;
  • UK led collaborative projects with international and/or industry partners;
  • Joint applications from students (as Co-Is) with proven HPC experience and their PIs;
  • Projects that link consecutive standard grant applications or that aid the preparation of a grant or fellowship application;
  • Extended feasibility studies and trailing application developments at scale;
  • High-risk, high-reward projects that would benefit from using novel architectures.

If you are interested in applying then we are happy to help you with your application so please get in touch.

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