- Gromacs v2019.2
- Plumed v2.5.2
- CUDA v10.0
- Ubuntu v16.04
Gromacs is configured to use AVX2_256 instructions and will therefore run only on newest Intel hardware. MPI is enabled for PLUMED, while Gromacs is compiled with gcc with OpenMP threading only.
Dockerfile for Gromacs wih GPU support and PLUMED plugin.
Gromacs is configured to use AVX2_256 instructions and will therefore run only on newest Intel hardware. MPI is enabled for PLUMED, while Gromacs is compiled with gcc with OpenMP threading only.
Dockerfile for Gromacs wih GPU support and PLUMED plugin.