HPC Software Scientist: Mixed Precision in molecular dynamics / GROMACS

Job description

Are you a motivated software engineer passionate about high-performance computing and solving complex scientific challenges? Do you want your work to directly impact cutting-edge research?

The PDC Center for High-Performance Computing at KTH is a leading supercomputing centre in Sweden, involved in major European research projects like BioExcel, CEEC, and Excellerat. PDC collaborates with top partners across Europe, the USA, Japan, and Korea, including companies like Nvidia, AMD, and Intel. The HPC Software R&D group at PDC is leading the development of high-impact scientific software such as GROMACS, Neko, and Veloxchem.

We’re seeking a talented HPC software scientist to join the R&D group and your main focus will be developing mixed precision techniques for GROMACS as part of the GANANA EU-India HPC partnership. This will involve:

• Designing and developing mixed precision algorithms for CPUs and GPUs.
• Performance engineering, profiling, and benchmarking.
• Code verification and validation.

You’ll collaborate closely with international teams and experts in HPC. This is a unique opportunity to grow and tackle challenging software and performance engineering problems.

What we offer

• A position at a leading technical university that generates knowledge and skills for a sustainable future.
• High-impact R&D work: Contribute to cutting-edge HPC and scientific computing topics with real-world impact on domains such as life sciences, biophysics, and mechanics.
• Mentorship and growth: Work closely with highly experienced colleagues, world-leading research groups, and industry partners, providing unparalleled opportunities for professional development and learning.
• International collaboration: Engage in high-profile European and global research projects, expanding your professional network and offering opportunities for travel to conferences and meetings.
• Dynamic and inclusive team: Join an engaged, ambitious, creative, and international team that fosters a supportive and dynamic working environment.
• Work-life balance: Enjoy working in Stockholm, with close proximity to nature.
• Relocation support: assistance to help you relocate and be settled in Sweden and at KTH  

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

Qualifications

Requirements

• Master's degree or higher in natural sciences, computer science, applied mathematics, or related field. 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.
  
  We are looking for a candidate with a solid foundation in software development and a strong interest in high-performance computing. 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.

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.

Great emphasis will be placed on personal skills.

Trade union representatives

Contact information to trade union representatives.

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

Striving towards gender equality, diversity and equal conditions is both a question of quality for KTH and a given part of our values

For information about processing of personal data in the recruitment process.

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.

We firmly decline all contact with staffing and recruitment agencies and job ad salespersons.

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