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doku:gromacs [2022/07/15 11:35]
msiegel added recommendations
doku:gromacs [2022/07/15 11:36] (current)
msiegel
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 ====== GROMACS ====== ====== GROMACS ======
  
-Our recommendation: Follow these four steps --- in this order! --- to get the fastest program.+Our recommendation: Follow these four steps---in this order!---to get the fastest program.
  
   - 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 ''gpu_a40dual'' or ''gpu_gtx1080single'' on VSC3 have plenty nodes available.   - Use the newest Hardware: the partitions ''gpu_a40dual'' or ''gpu_gtx1080single'' on VSC3 have plenty nodes available.
-  - Read our article on multi GPU setup and do some performance analysis.+  - Read our article on [[doku:gromacs_multi_gpu|multi GPU]] setup and do some performance analysis.
   - 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
  • doku/gromacs.txt
  • Last modified: 2022/07/15 11:36
  • by msiegel