Research Software Engineer vacancy at STFC Daresbury Laboratory

Location:  Warrington
Salary: £29,900 to £43,164 depending on experience
Hours: Full Time
Contract Type: Fixed Term (3 Years)
Application Closes: 19th June 2016
Interview Date: 5th July 2016 (TBC)
Job Reference: IRC224189

Background
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Current classical molecular modelling software needs to cope with novel concepts such as bond breaking and reforming (reactive force-fields); charge optimisation and multipolar polarisation instabilities(reactive force-fields, self-polarisation collapse, charge penetration, global minimisation); advanced implicit solvation (AGBNP2); multiple timestepping and direct evaluation of electrostatics (beyond FFT based Ewald summations).  Successful implementations of these will incorporate not only the capacity to do and the behavior sought by modellers but also retain the simplicity required for high-speed computing and the fail-safe of controlled termination and default behaviour.

The DL_POLY project seeks to meet these challenges and open the door to versatile large-scale modelling for all particle-based models (molecular, coarse-grain molecular and meso-scale representations).  Developing software is research in itself and a challenge with a very high impact.

List of Duties / Work Programme/ Responsibilities
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You will join the DL_POLY team at the Computational Chemistry Group, part of the Scientific Computing Department.  The group is a major provider of software for scientific research at STFC on behalf of number of CCP and HEC communities in the UK.  The DL_POLY team develops and maintains the molecular dynamics program suite to handle a variety of molecular systems and supports the activities and objectives of the CCP5 and MCC communities.

The model development work will involve intensive collaboration with world-renowned academic partners: Steve Parker’s group at the University of Bath, Kostya Trachenko’s group at QMUL, Ian Bush’s group at the University of Oxford and Henry Boateng’s group at Bates College.  Computational work will be carried out on high-end computational facilities with STFC and on the UK National Supercomputer ARCHER.

You may be asked to provide help and consultancy services beyond the CCP5 remit.  You will contribute to the production of CCP5 deliverables and reporting, and work in an environment that promotes individual initiative and active professional development.

You will work with other research software developers and a range of customers including scientists, external visitors, engineers and administrative staff.

You need to love code, be versed in application mathematics and statistical physics and have experience in computational modelling.  You need to be able to work with other members of the team to design and craft solutions in a portable and sustainable manner with supplementary user and technical documentation.

You will be expected to use agile tools and techniques to play a full part in all aspects of the software development life-cycle and take the lead as appropriate.  You will need to be able to make sound technical decisions based on a broad experience to guide our development.

You will be expected to be available for travel to visit our partners, attend project meetings and workshops within the UK, and travel to overseas conferences.

You will be appointed at either Grade D or Grade E of STFC’s staffing structure, depending on the strength of your skills, experience and qualifications.

Contacts and Communication
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You will be expected to communicate effectively with our various academic and industrial partners as well as interact with staff with similar responsibilities in the Scientific Computing Department (SCD).  It is expected that you will have a broad interest in particle-based simulation and multidisciplinary applications.  As a member of the Scientific Computing Department they will share a mission with the other groups who work in application development.

Personal Skills and Attributes
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You will be an adaptable and experienced computational scientist with an interest in model development and implementation that can be applied to challenging real-world problems, as well as a proven track record of working with massively parallel, domain-decomposition codes.

The ability to design, specify and implement complex algorithms in software using high-level programming languages (e.g. Fortran and C) is essential.

Experience in developing coarse graining algorithms for molecular and mesoscale modelling and/or workflows for multiscale modelling will be advantageous.

Experience of developing/enhancing models for particle-based simulation methods and techniques such as reactive force-fields, charge optimisation/polarisation/penetration, implicit solvation, multiple time-stepping, direct Poison solvers is highly desirable.

You will be educated to PhD level in an appropriate discipline, or with relevant experience, with good communication skills and the ability to solve complex problems and work independently.  Experience in participating in projects across organisations (academic and industrial) will be beneficial.

This role will also require regular travel to other project partner sites in the UK.

Any other Relevant Information
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You will be appointed at either Grade D or Grade E of STFC’s staffing structure, depending on the strength of your skills, experience and qualifications.

About You
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You will be educated to a Postgraduate Degree (PhD, etc.) level in a physical, engineering, computational science or mathematics or demonstrate significant relevant experience.

You will have expertise in the application of particle-based simulation methods (MD, MC, QLD, CD, etc.) and have significant scientific programming experience.

You will have experience and expertise in the area of application mathematics for chemistry, physics or materials.

To be considered for the higher grade, you will also be required to demonstrate experience of developing quality software consistently and also have knowledge and experience in three of the desirable areas of the job requirements at http://www.topcareer.jobs/Vacancy/irc224189_6391.aspx .

You will have a professional approach, and an analytical, logical and quick learning mind, able to communicate clearly with fellow developers, modellers and theoretical colleagues alike both verbally and written.

About STFC
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At STFC, you will belong to a community of experts who are driving world-class science and technology forward.  Our teams at the Scientific Computing Department and the Hartree Centre bring together curiosity-driven, blue-skies thinking with practical, application-led science - to maximise our impact for the benefit of the UK and its people.  This is the home of incredible diversity of research, technology and engineering projects that truly fire the imagination and lead to real-world solutions that shape societies and transform lives.  We give you the flexibility, the freedom and the world-class facilities to focus on what you do best, and play your part in breakthroughs and achievements that will give you career enhancing opportunities.

Benefits
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An exceptional index linked pension scheme, 30 days leave allowance and flexi-time are offered, as well as an onsite nursery, subsidised restaurant, gym and sports facilities. Full details of offered benefits can be found on STFC’s careers pages.

To Apply
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Applicants are required to include a cover letter outlining their suitability for this role.  Please also state where you saw this role advertised.

Applications are handled by UK SBS; to apply please visit our job board at http://www.topcareer.jobs/Vacancy/irc224189_6391.aspx.  Applicants who are unable to apply online should contact us by telephone on 01793 867000.

Interview Date: 5th July 2016 (TBC)