Postdoc in GPU algorithms for molecular dynamics with GROMACS

Updated: 5 months ago
Deadline: 11 Dec 2023

24 Nov 2023
Job Information

Royal Institute of Technology (KTH)
Research Field

Computer science » Other
Researcher Profile

Recognised Researcher (R2)

Application Deadline

11 Dec 2023 - 00:00 (UTC)
Type of Contract

To be defined
Job Status

Is the job funded through the EU Research Framework Programme?

Not funded by an EU programme
Is the Job related to staff position within a Research Infrastructure?


Offer Description

Job description

We are looking for an HPC expert to contribute to one or multiple projects related to the GROMACS molecular simulation software. GROMACS is one of the most important HPC applications in the world and runs on all modern CPU and GPU architectures. GROMACS uses a hierarchical parallelization with a wide range of parallelization techniques from its SIMD library to GPU abstraction layer with CUDA, SYCL, and OpenCL backends, OpenMP, MPI. As the computational power increases, new algorithms are needed to make efficient use of the hardware. We are collaborating with world-leading experts in academia and at hardware vendors to develop efficient and scalable algorithms for molecular dynamics (MD). This work will be related to collaborative, international projects potentially including fast multipole electrostatics, fine-grained message-driven algorithms and machine learning potentials. All projects mainly target GPUs. Although MD is the base algorithm, these projects do not require deep knowledge of MD. But as MD is the target, iteration rates are often measured in hundreds of microseconds, which means that latency reduction and critical path optimizations are crucial. The GROMACS environment at KTH is shared between the Applied Physics department, where MD experts are located, and the high performance compute center, PDC, where HPC experts are located.

Results of this work will have high impact, both through the world wide use of the GROMACS package as well as through scientific publications.

What we offer

  • A position at a leading technical university that generates knowledge and skills for a sustainable future
  • Engaged and ambitious colleagues along with a creative, international and dynamic working environment
  • Work in Stockholm, in close proximity to nature
  • Help to relocate and be settled in Sweden and at KTH
  • An environment with world leading experts on MD algorithms.
  • Modern software practices (code review, CI, …).
  • Collaboration opportunities with major hardware vendors, we are part of an Intel COE and have co-design collaborations with NVIDIA.

Read more about what it is like to work at KTH


  • A doctoral degree or an equivalent foreign degree. This eligibility requirement must be met no later than the time the employment decision is made.
  • Experience with GPU programming.
  • Experience with parallel programming, including MPI and OpenMP.

Preferred qualifications
  • A doctoral degree or an equivalent foreign degree, obtained within the last three years prior to the application deadline.
  • Experience with profiling and instrumentation.
  • Experience with collaborative software development, git and code review.
  • Research expertise
  • Teaching abilities
  • Awareness of diversity and equal opportunity issues, with specific focus on gender equality
  • Collaborative abilities
  • Independence

Great emphasis will be placed on personal skills.

Trade union representatives

You will find contact information to trade union representatives at KTH's webbpage.

To apply for the position

Log into KTH's recruitment system in order to apply for this position. You are the main responsible to ensure that your application is complete according to 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 at KTH no later than the last day of application, midnight CET/CEST (Central European Time/Central European Summer Time).

About the employment

The position offered is for, at the most, three years.

A position as a postdoctoral fellow is a time-limited qualified appointment focusing mainly on research, intended as a first career step after a dissertation.


The position may include security-sensitive activities. To become authorized, you therefore need to pass a security check.

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 please read here.

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.

Additional Information
Website for additional job details…

Work Location(s)
Number of offers available
Royal Institute of Technology (KTH)

Where to apply




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