HPC Materials Chemistry Consortium



Notice Board (last updated: 27th October 2017)

Rules on who can and how to join the MCC

Allocations: The new tighter constraints imposed on HEC consortia during phase 2 (cf phase 1) of total usage on ARCHER has resulted in a modified timetable of MCC meetings, and therefore lengths over which individual projects should run. Importantly, our total usage should be at a constant rate - trying to spend more near end of allocation periods (31 January and 31 July, as well as those determined by us) is not good practice. Any individual budget deemed to be underused, and therefore likely to have time unspent at the end of any of these allocation periods, may be reduced in order to maximise the benefit of ARCHER to our community. Likewise, time allocation periods on THOMAS is outside of our control; so the same rules apply here accept that allocation periods change on the first Sunday/Monday of Feb, May, Aug, and Nov and typically only half of a six-month proposal will be allocated in any one three month period. I will be especially critical (and proactive) if MCC's total spend on either ARCHER or THOMAS is below that expected.

Next general meeting: 20th December 2017 UCL Chemistry Auditorium, 20 Gordon Street, London WC1H 0AJ

Applications from MCC members for HEC resources for the period: 1st February 2018 to 31st July 2018
Call opens: 20th November 2017
Call ends: 4pm Monday 4th December 2017

Proposals should use the standard template and be sent to me with one completed group summary form (see Applications for national HPC time). If submitting more than one proposal within a theme, please concatenate the proposals in that theme into one document so that the proposal requesting the most time resources starts on the first page, followed, on a new page, by the next most time resource request, etc. Within the group summary form, your group members requiring access to any time allocated must be listed in the table as I will be removing all connections at the end of this current period. Recent publications, qualifications and destinations of your group (which/whom benefited from access to ARCHER) are NOT required in this form but should be added to our google form. The information for the google forms is no longer required on the proposals nor on the group summary form, but is very important this information is up-to-date as we need to compete an annual report to EPSRC in January and also this information is used in our completion of Researchfish. To help in this endeavour we also require an annual summary per theme from each group by the end of November. I will provide a template.

A call for Interim Proposals is very unlikely as demand for time resources at our general meetings is sufficiently high that we now distribute almost all of our allocation at our general meetings (held every six months).

Acknowledgements: When publishing work that benefited from resources allocated by the MCC: please include the following acknowledgment 'Via our membership of the UK's HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202), this work used the ' followed by the appropriate acknowledgement for ARCHER, THOMAS, or indeed both. For example, 'ARCHER UK National Supercomputing Service (http://www.archer.ac.uk).' or 'the UK Materials and Molecular Modelling Hub for computational resources, HEC THOMAS, which is partially funded by EPSRC (EP/P020194)'.

If space is limited, please ensure the name of the HEC platform, the phrase "Materials Chemistry Consortium" and *most importantly* any relevant EPSRC grant numbers (e.g. EP/L000202) is acknowledged.

When searching the literature, older work may include references to "HECToR" and "HPCx resources" and refer to funding by EPSRC with grant references of either EP/D504872 or EP/F067496.

Materials Chemistry Conference Our second conference held in Cardiff from Wednesday lunch 6th April - Friday 8th April 2016 was a huge success.
We thank our invited speakers, the local team in Cardiff, all project leaders and their group members for supporting this event where we demonstrated to an international panel the wide variety of HEC research in each of our themes. A big special thank you to David Willock who was the local organiser of this event.

Themed and Special Issues of MCC work: We have periodically organised a special issue of a high quality journal in order to help showcase the quality and board range of research undertaken by members, which required the use of HPC resources. Hyperlinks to these are given below on the right hand side under links to a list of our publications. A big thank you to all members who submitted manuscript(s) to these special issues.



Resources

Documents (restricted access)

Agenda July 5 2017

Example agendas:
21 Dec 16 14 July 16
July 15 July 14 Apr 14 May 13
Oct 11 Nov 10 May 10 Dec 03

New Users click here


MCC Reports

Case studies from 2016
Case studies from 2015

Hector (2007-13)
HPCx (2003-06)
Our Final Report for CSAR

Destinations

An alternative photographic insight


Our Published Research

Publications (2015-16)
Publications Pre-2015

PCCP 16 2014
link to PCCP
Roy Proc A July 2011
Overview Contents
J Mat Chem 16 20 2006
Overview Contents (1.6Mb)

Presentations (2007-2013)