MCC VASP Workshop

HEC Materials Chemistry Consortium

Workshop to discuss best practices for using VASP on ARCHER2 and other UK HPCs bringing together users, developers and HPC experts

LSBU Hub entrance

This workshop is aimed at experienced and new users of VASP on the ARCHER2 HPC. We will discuss best practice, resolve problems and look at recent VASP features and possible implementation on the next generation of processing platforms. We will have opportunities to present their work and highlight any issues they have with running VASP.Members from the VASP development team, Materials Design who provide VASP commercially, and from EPCC will be on hand to provide their expertise during the workshop.Lunch and refreshments in coffee breaks will be provided and there will be group meal on the evening of the 13th September.<h2></h2><h2>Programme</h2><h3>Monday 12th September:</h3> 13:00-14:00 Registration (LSBU Hub Security Desk) (Refreshments available on floor 2) Session 1: How We Use VASP (Waterloo Lecture Theatre, floor 2 LSBU Hub) Chair: John Buckeridge	14:00	 Welcome and Introduction 	 John Buckeridge, LSBU14:10	“Applications of VASP Calculations in Solid-state and Catalytic Systems"	 Xingfan Zhang, UCL14:30	“Calculation of Finite Phonon Lifetimes for a Dysprosium Single-Molecule Magnet”		 Rizwan Nabi, University of Manchester14:50	“Thermoelectric Behaviour of Chalcopyrite, CuFeS2: Computer Simulations”		 Frances Towers Tompkins, University of Reading15:10	“First-principles Study of Structure-Property Correlations in Filled Tetragonal Tungsten Bronze Sr4Na2Nb10O30”	 	 Urmimala Dey, Durham University			 15:30 Tea, Coffee and Refreshments (floor 2 foyer)			16:00	“What Experimentalists Want”		 Steve Dunn, LSBU16:20	“Electronic Structure Calculations of Silver Based Coordination Polymer: a Visible Light Driven Photocatalyst for Environmental Remediation”	 	 Sachin Nanavati, Cardiff University16:50	“VASP new functionality: MLFF and curiosity on GPU VASP”		 Zhenzhu Li, Imperial College London17:00 “DFT-Aided Analysis of X-ray Spectroscopic Data for Spinel Oxide Catalysts” ﻿ Charlotte Hall, University of Reading17:15 “N and Cl Incorporation in PuO2” ﻿ Reece Bedford, UCL 17:30 Close	<h3></h3><h3>Tuesday 13th September:</h3> Session 2: Meet the Experts (Vauxhall Lecture Theatre, floor 2 LSBU Hub) Chair: Brian Dron	09:30	“High-Performance Computing with VASP”	 Martin Schilpf, VASP Software GmbH 10:30 Tea, Coffee and Refreshments (floor 2 foyer)	11:00	“Performance and scaling of VASP on ARCHER2” 	 Andy Turner, ePCC11:30	“Extending the scope of VASP to longer length and time scales”	 David Reith, Materials Design 12:30 Lunch (floor 2 foyer)	 Session 3: Hands-On (Vauxhall Lecture Theatre, floor 2 LSBU Hub)	13:30	“MCC MedeA VASP training” David Reith, Materials Design	 15:30 Tea, Coffee and Refreshments (floor 2 foyer)	16:00	Session continues 17:30 Close 18:30 Workshop Meal (Vapiano Bankside)<h3>Wednesday 14th September:</h3> Session 4: Outlook/Further Uses of VASP (Vauxhall Lecture Theatre, floor 2 LSBU Hub) Chair: Alexey Sokol	09:30	"Mechanism of Ammonia Synthesis over Fe3Mo3N"	 Michael Higham, UCL09:50	"The Effect of Dissolved Chlorides on the Photocatalytic Degradation Properties of Titania in Wastewater Treatment"	 Maicon Delarmelina, Cardiff University10:10	"Theoretical Design of 2D Metal-MXene Structures as Electro-catalysts for Oxygen Reduction Reaction"	 Alice Xia, UCL	 10:30 Tea, Coffee and Refreshments (floor 2 foyer)	11:00	"GPU Port of VASP Code"	 Sachin Nanavati, Cardiff University11:30	"Challenges in Computational Materials Chemistry and Physics"	 Richard Catlow, UCL, Cardiff University, Catalysis Hub 12:00 ClosePlease come with all your VASP problems. Let's sort them together Tuesday afternoon!Registration fee of £50 should be paid through the UCL Online Store following a link below. (When registering please provide your MCC group code, which you use when applying for time on ARCHER2 or YOUNG under MCC.)<a href="https://onlinestore.ucl.ac.uk/conferences-and-events/faculty-of-mathematical-physical-sciences-c06/chemistry-f56/f56-mcc-vasp-workshop" target="_blank" data-msys-clicktrack="0" rel="nofollow noopener noreferrer">MCC VASP Workshop Registration Fee</a> We encourage participants to present their work using VASP focussing on any issues they have encountered. Abstract submission is closed Friday the 9th 4pm, but everyone is welcome to highlight their problems at the hands-on session.Expected attendance is 50 delegates, and we will distribute 50 tickets on the first come first served system. If you see that we run out of tickets but are still keen to attend please send an email to the organisers at:klmc.mcc@ucl.ac.uk__________________________________________________________________________________________________________________________<aside>All personal data we collect on registration are used solely for the communication with participants and to ensure the safety of the workshop. This information will be anonymised for statistical purposes immediately after the workshop. All remaining personal data will be safely removed.</aside><aside>There will be photographer taking pictures for publicity. Please inform organisers if you do not wish to be photographed.</aside>

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MCC VASP Workshop

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