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Molecular Dynamics: High-Performance Computing Project with GROMOS
Implementation of a new MPI - parallel scheme for the Molecular Dynamics package Gromos in C++
Keywords: Parallel Programming; High Performance Computing; MPI-Parallelisation; Molecular Dynamics; Free Energy Calculations
We are searching for a student for a project in the area of High-Performance Computing (HPC)
and parallel programming. The goal of the project is the improvement of the performance of
our HPC simulation package GROMOS. GROMOS is a software suite for molecular
dynamics (MD) simulations of (bio)molecules. GROMOS is already single-layer MPI parallel,
i.e. the goal is to improve the efficiency of the MPI parallelization of the package by adding
another layer of parallelism to the package and reducing unnecessary thread
communication. The speedup will be benchmarked on the HPC cluster Euler.
**Requirements:** Experience in C++ programming, as well as knowledge of object-oriented
programming and MPI programming.
We are searching for a student for a project in the area of High-Performance Computing (HPC) and parallel programming. The goal of the project is the improvement of the performance of our HPC simulation package GROMOS. GROMOS is a software suite for molecular dynamics (MD) simulations of (bio)molecules. GROMOS is already single-layer MPI parallel, i.e. the goal is to improve the efficiency of the MPI parallelization of the package by adding another layer of parallelism to the package and reducing unnecessary thread communication. The speedup will be benchmarked on the HPC cluster Euler.
**Requirements:** Experience in C++ programming, as well as knowledge of object-oriented programming and MPI programming.
Implementation of the attached parallelization scheme. Improving the performance of the Replica Exchange part of GROMOS.
**Personal Goals:** Advanced MPI programming, experience with HPC code/cluster and benchmarking, as well as MD simulations.
Implementation of the attached parallelization scheme. Improving the performance of the Replica Exchange part of GROMOS.
**Personal Goals:** Advanced MPI programming, experience with HPC code/cluster and benchmarking, as well as MD simulations.