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doku:gromacs [2022/07/15 11:35] – added recommendations msiegel | doku:gromacs [2022/07/15 11:36] – msiegel | ||
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====== GROMACS ====== | ====== GROMACS ====== | ||
- | Our recommendation: | + | Our recommendation: |
- Use the most recent version of GROMACS that we provide or build your own. | - Use the most recent version of GROMACS that we provide or build your own. | ||
- Use the newest Hardware: the partitions '' | - Use the newest Hardware: the partitions '' | ||
- | - Read our article on multi GPU setup and do some performance analysis. | + | - Read our article on [[doku: |
- Run on multiple nodes with MPI; each with 1 GPU | - Run on multiple nodes with MPI; each with 1 GPU | ||
- Additionally use multiple GPUs per node | - Additionally use multiple GPUs per node |