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--- doku:gromacs [2022/07/15 11:35] – added recommendations msiegel
+++ doku:gromacs [2022/11/04 11:12] – ↷ Links adapted because of a move operation 131.130.24.25
@@ Line 1: / Line 1: @@
 ====== 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 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
   - Additionally use multiple GPUs per node
@@ Line 19: / Line 19: @@
 hardware, for example the partition ''gpu_gtx1080single'' on VSC3 has
 GPU and a single socket à 4 cores, with 2 hyperthreads each core,
-listed at [[doku:vsc3gpuqos | GPU Partitions on VSC3]].  Thus here it
+listed at [[doku:vsc-gpuqos| GPU Partitions on VSC3]].  Thus here it
 makes sense to let GROMACS run on 8 threads (''-ntomp 8''), yet it
 makes little sense to force more threads than that, as this would lead