HPC Software Scientist: Mixed Precision in molecular dynamics / GROMACS

Job description

Are you a highly motivated software engineer with a passion for high-performance computing and a drive to solve complex scientific challenges? Do you thrive in an R&D environment where your ideas and the software you write directly impacts cutting-edge research?

The PDC Center for High Performance computing at KTH is a leading supercomputing center for academic research in Sweden. We operates national supercomputing resources, including the currently fastest academic supercomputer in Sweden, Dardel. PDC is at the forefront of several high-profile European research projects (leader of BioExcel, CEEC, and part of Excellerat Centres of Excellence; GANANA EU-India HPC partnership). PDC has also active collaborations with a wide range of partners, including leading HPC centres across Europe, USA, Japan (RIKEN R-CCS), Korea and South-East Asia as well as hardware vendors globally such as Nvidia, AMD, Intel.

We are seeking a talented High Performance Computing software scientist to join the HPC Software Research & Development group at PDC. Our teams play a leading role in development of high-impact scientific software, such as GROMACS -- one of the world's fastest and most widely used molecular dynamics (MD) codes, Neko, a portable and highly scalable computational fluid dynamics (CFD) framework nominated for the ACM Gordon Bell prize in 2023, and Veloxchem, a versatile open source quantum chemistry software.

 In this role you will primarily contribute to the development and optimization of molecular dynamics algorithms in GROMACS.

The main focus will be on mixed precision techniques as part of the GANANA EU-India HPC partnership. This R&D work will involve:

• Design and development of mixed precision algorithms for CPUs and GPUs.
• Performance engineering and analysis including application profiling, benchmarking to identify performance bottlenecks.
• Verification, and validation of the developed code.

You will work in close collaboration with members of the HPC Software Research & Development group, the core development teams of the target application located at KTH, as well as international project partners. This is a great opportunity to learn from and be mentored by world-leading experts in HPC and scientific software development. We value strong collaborative skills and the ability to independently tackle challenging software and performance engineering problems.

Qualifications

Requirements

• A graduate degree or an advanced level (higher education) in natural sciences, computer science, applied mathematics or equivalent competence. Your degree must be completed by the time of employment.
• Strong practical skills in C++ software development.
• Experience with parallel programming for multicore CPUs, GPUs and distributed systems, for example using programming models like OpenMP, CUDA, SYCL, and MPI.
• Experience with distributed software development workflows (e.g., Git, code review, unit testing, CI/CD).
• Excellent communication skills and fluency in English, as a significant portion of the work involves international collaboration.
• Proven problem-solving ability and a proactive approach to technical challenges.

Preferred qualifications

• PhD degree in natural sciences, computer science, applied mathematics, or related field.
• Practical experience with optimizing software for HPC systems at scale, including heterogeneous GPU systems.
• Hands-on experience with HPC performance engineering and analysis, for example using tracing and profiling tools.
• Experience in scientific software development, in particular molecular dynamics, or related simulation domains.
• Ability to write clear technical documentation and present work effectively at conferences, seminars, and training workshops.
• Awareness of diversity and equal opportunity issues, with a focus on gender equality.

The ideal candidate will be highly collaborative, capable of working effectively within a team, while also demonstrating the initiative and independence required to drive individual tasks and solve complex problems.

Great emphasis will be placed on personal skills.

Join us at KTH

KTH shapes the future through education, research and innovation. As a leading international technical university, we play an active role in advancing the transition towards a sustainable society. At KTH, you have the opportunity to grow and develop in a creative and dynamic environment, with good working conditions and attractive benefits. Equality, diversity and equal opportunities are essential to quality and form an integral part of KTH’s core values as a university and public authority.

Learn more about our benefits and what it's like to work and grow at KTH.

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To apply for the position

Log into KTH's recruitment system to apply for this position. You are responsible for ensuring that your application is complete according to the instructions in the ad.

The application must include:

• CV including relevant professional experience and knowledge.
• Copy of diplomas and grades from your previous university studies. Translations into English or Swedish if the original documents have not been issued in any of these languages.
• Brief account of why you want to conduct research, your academic interests and how they relate to your previous studies and future goals. Max two pages long.

Your complete application must be received by KTH no later than the last day of application, midnight CET/CEST (Central European Time/Central European Summer Time).

About the employment

The employment is valid for a limited time according to the agreement - for up to 12 months, with access according to agreement.

Other information

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It may be the case that a position at KTH is classified as a security-sensitive role in accordance with the Protective Security Act (2018:585). If this applies to the specific position, a security clearance will be conducted for the applicant in accordance with the same law with the applicant's consent. In such cases, a prerequisite for employment is that the applicant is approved following the security clearance.

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Disclaimer: In case of discrepancy between the Swedish original and the English translation of the job announcement, the Swedish version takes precedence.