- Gromacs v2019.6
- Plumed v2.6.1
- 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.
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Nevensky/gmxplumed
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Dockerfile for Gromacs wih GPU support and PLUMED plugin.
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