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Job Opportunity: Senior Computational Scientist - Multiscale Workflows:Job description:Job location: Warrington Place: Daresbury Laboratory, Sci-Tech Daresbury, Warrington Fixed Term (32 Months) Full time/Part Time (minimum of 25 hours a week) We have a great opportunity for a Senior Computational Scientist to join the Scientific Computing Department (SCD), to join the team developing modern Materials and Molecular Modelling software on High Performance Computing (HPC) platforms. You will work alongside leading researchers in the field at the cutting-edge of HPC. About the function The work forms part of the recently funded Particles At eXascale on High Performance Computers (PAX-HPC) grant (EP/W026775/1) funded under ExCALIBUR (Exascale Computing Algorithms & Infrastructures Benefiting UK Research - https://excalibur.ac.uk), a major UK research programme that aims to deliver the next generation of high-performance simulation software for the highest-priority fields in UK research. Your research will focus on complex parallel workflows with an emphasis on first principles multiscale modelling simulations, driven by the needs of applications in catalysis and electrochemistry. The work will involve researching and implementing advanced QM/MM approaches in the multiscale modelling package ChemShell, and investigating new large scale workflows in close collaboration with our PAX-HPC partners, such as GPU-aware execution of external QM codes, hybrid algorithms interfacing to leading materials modelling software, and integration with workflow management systems. A second strand of research will target exascale I/O applications, through standardised interfaces to middleware such as HDF5 and ADIOS2, to be showcased in DL_POLY, QUESTAAL and CASTEP. A central tenet of the grant is expertise exchange. You will attend regular meetings with the other research software engineers within PAX-HPC and present your work at larger meetings of the community and national and international conferences. You will also interact with other related activities funded under the ExCALIBUR umbrella. We are seeking for someone with: » A PhD (or equivalent practice) in a physical science or other significant discipline » A demonstrable track record of software engineering » expertise of at least one of modern Fortran, C or C++ » expertise of a scripting language (e.g. Python) » practice in a Unix/Linux command line environment » Practical practice of at least one parallel programming paradigm (e.g. MPI, OpenMP, GPUs) » A track record of working as part of a team » Good written communication expertise as exemplified by technical reports, peer reviewed papers and/or similar material (e.g. a dissertation as part of a postgraduate degree) You will also be asked to provide a significant sample of code that you have written. Please click apply for the full job specification, or for informal enquiries about this position, Contact Us by Dr Thomas Keal (thomas.keal@stfc.ac.uk). Employee Benefits: We provide a whole host of employee benefits including; 30 days holiday (in addition to bank holidays), an excellent pension scheme, employee shopping/travel discounts, a income sacrifice cycle to work scheme, plus many more benefits and wellbeing initiatives that enable our employees to have an excellent work-life balance. UKRI is an Equal Opportunity & Discapability Confident Employer. Closing Date: 27th February 2022 Skills:
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