Tiger Team: tt-lammps-v100
Running LAMMPS on Nvidia V100 on NEMO
The group of Applied Theoretical Physics - Computational Physics (Prof. Dzubiella) successfully runs molecular dynamics simulations on the eight V100 GPUs, which were recently added to NEMO. In cooperation with the Rechenzentrum/IT service a clear installation scheme for running LAMMPS on these GPUs has been developed and allows other users to get started quickly. First benchmarks with LAMMPS have revealed which model systems are highly suitable for GPU computing and under which conditions NEMOs CPU nodes are favored. A best-practice/getting-started guide for the bwHPC wiki and the integration of the GPU node into the scheduling system have been accomplished.
Members of the Tiger-Team:
Sebastian Milster (AG Dzubiella), HPC Competence Center ENM