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| doku:gromacs [2023/05/17 15:55] – [Installations] msiegel | doku:gromacs [2023/05/17 15:56] – msiegel |
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| We provide the following GROMACS installations: | We provide the following GROMACS installations: |
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| * ''gromacs + cuda'': GPU Nodes, use the ''cuda-zen'' [[doku:spack-transistion|spack tree]] on VSC-5. | * ''gromacs + cuda'': GPU Nodes, use the ''cuda-zen'' [[doku:spack-transition|spack tree]] on VSC-5. |
| * ''gromacs + mpi'': CPU only use ''zen''/''skylake'' [[doku:spack-transistion|spack trees]] on VSC-5/4. | * ''gromacs + mpi'': CPU only use ''zen''/''skylake'' [[doku:spack-transition|spack trees]] on VSC-5/4. |
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| Type ''spack find -l gromacs'' or ''module avail gromacs'' on ''cuda-zen''/''zen''/''skylake'' [[doku:spack-transistion|spack trees]] on VSC-5/4. You can list available variants with [[doku:spack]]: ''spack find -l gromacs +cuda'' or ''spack find -l gromacs +mpi''. | Type ''spack find -l gromacs'' or ''module avail gromacs'' on ''cuda-zen''/''zen''/''skylake'' [[doku:spack-transition|spack trees]] on VSC-5/4. You can list available variants with [[doku:spack]]: ''spack find -l gromacs +cuda'' or ''spack find -l gromacs +mpi''. |
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| Because of the low efficiency of GROMACS on many nodes with many GPUs via MPI, we do not provide ''gromacs + cuda + mpi''. So the ''gromacs + cuda'' packages do not have MPI support, so there is no ''gmx_mpi'' binary, only 'gmx'. | Because of the low efficiency of GROMACS on many nodes with many GPUs via MPI, we do not provide ''gromacs + cuda + mpi''. So the ''gromacs + cuda'' packages do not have MPI support, so there is no ''gmx_mpi'' binary, only 'gmx'. |