Researcher in Biophysics
GROMACS Development Manager
KTH Royal Institute of Technology
Project: GROMACS development
I manage the development team of the world’s fastest biomolecular simulation engine, GROMACS (https://www.gromacs.org). GROMACS is used by thousands of researchers all over the world to do dynamical simulations of condensed matter, particularly of biomolecules. Industrial users design new drugs with GROMACS, and academics use it to seek to understand basic properties of soft matter, and complete the picture of biophysics at time and distance scales inaccessible to experiment. They rely on our extremely fast code, wide range of features, quality documentation, active user group, and suite of analysis software. Our global team of developers from academe and industry uses C++14, CUDA and OpenCL in our 2M LOC code base, including a lot of low-level SIMD and other performance code to write some of the highest quality simulation software to be found. GROMACS runs on the largest supercomputers in the world via MPI and OpenMP. We are currently focusing on supporting a Python API, so that simulation-driven innovation will make even better use of our high-performance physics engine and analysis suite.
Our development process is supported up by rigorous pre-commit testing by our Jenkins instance (https://jenkins.gromacs.org), and formal pre-submit code review on Gerrit (https://gerrit.gromacs.org). While many organizations have supported GROMACS with funding and people, the key current source of support for the project is the BioExcel EC HPC Center of Excellence (https://bioexcel.eu).