/gromacs_benchmark

Primary LanguageShell

Benchmark for GROMACS: Lysozyme in Water

GPU Benchmark

  • Start the GROMACS container
docker run -it --rm --gpus=all --net=host -v /YOUR/GROMACS/WORKSPACE:/ws/gromacs -w /ws/gromacs nvcr.io/hpc/gromacs:2023.2 bash
  • Benchmarking
cd gromacs_benchmark/MD/
chmod +x benchmark_gpu.sh
./benchmark_gpu.sh

CPU Benchmark

  • Start the GROMACS container
docker run -it --rm --net=host -v /YOUR/GROMACS/WORKSPACE:/ws/gromacs -w /ws/gromacs gromacs/gromacs:2022.2 bash
  • Benchmarking
cd gromacs_benchmark/MD/
chmod +x benchmark_cpu.sh
./benchmark_cpu.sh