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Notice Board (last updated: 1st November 2019)

Rules on who can and how to join the MCC - Info for how members can get an account

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.

General meeting: 11:30-16:30, 6th January, 2020 - Chemistry Auditorium, Christopher Ingold Building, UCL (Chemistry), London WC1H 0AJ (Agenda)

Applications from full MCC members for HEC resources for the period: 1st February 2020 to 31st July 2020 (noting that ARCHER ends 18th February 2020, and ARCHER2 hopefully starts 1st June 2020; please assume we have the same allocation for this six month period as we have currently, but that Tier-1 time will have a reduced availability after 3 weeks into February until ARCHER2 is switched on).

Call opens: 10th December 2019
Call ends: 1pm Friday 20th December 2019

Proposals should use the standard template and be sent to me and Alexey 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 October using this template.

A call for Interim Proposals may occur if we receive an increase in awarded time as a result of ARCHER2 (I will email group leaders any updates).

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, EP/R029431), 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).' for ARCHER and 'the UK Materials and Molecular Modelling Hub for computational resources, MMM Hub, which is partially funded by EPSRC (EP/P020194)' for THOMAS.

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/R029431) is acknowledged.

For posters and talks, please include our logo.

All published work supported by CoSeC (software support of DL_POLY, ChemShell, Crystal, for example) should carry the following acknowledgment: 'This work made use of computational support by CoSeC, the Computational Science Centre for Research Communities, which was made available through our membership of the MCC HEC'. You may want to add any relevant CCP, or example' and CCP5'

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 third conference was held in Lincoln from Monday lunch 3rd September - Wednesday 5th September 2018.
I would like to thank both Matthew Watkins and Arun Chutia who were the local organisers. We hope as many of our members and their respective group will continue to support these events, where we also invite a key member of EPSRC and a number of our guest speakers to review our scientific output.

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 HEC 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.

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Resources Documents (restricted access) Agenda July 18 2019 Example agendas: July 18 Dec 16 July 16 July 15 July 14 Apr 14 May 13 Oct 11 Nov 10 May 10 Dec 03 How members can get an account on ARCHER or THOMAS

MCC Outputs ARCHER (2013-18) Hector (2007-13) HPCx (2003-06) CSAR (2000-03) Destinations Presentations (2007-2013) An alternative photographic insight

Publications 2015-16 Pre-2015 Special/Themed Issues PCCP 16 2014 Roy Proc A July 2011 Overview Contents J Mat Chem 16 20 2006 Overview Contents (1.6Mb)