Differences

This shows you the differences between two versions of the page.

--- doku:gromacs [2023/05/17 13:05] – msiegel
+++ doku:gromacs [2023/05/17 15:56] – [Installations] msiegel
@@ Line 17: / Line 17: @@
 We provide the following GROMACS installations:
-  * ''gromacs + cuda'': For the use with GPU on the ''cuda-zen'' spack tree on VSC-5.
+  * ''gromacs + cuda'': GPU Nodes, use the ''cuda-zen'' [[doku:spack-transition|spack tree]] on VSC-5.
-  * ''gromacs + mpi'': For CPU only use on ''zen''/''skylake'' spack trees on VSC-5/4.
+  * ''gromacs + mpi'': CPU only use ''zen''/''skylake'' [[doku:spack-transition|spack trees]] on VSC-5/4.
+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''.
-Type ''spack find -l gromacs'' or ''module avail gromacs'' on ''cuda-zen''/''zen''/''skylake'' spack trees on VSC-5/4. You can list available variants with spack: ''spack find -l gromacs +cuda'' or ''spack find -l gromacs +mpi''.
+Because of the low efficiency of GROMACS on many nodes with many GPUs via MPI, we do not provide ''gromacs + cuda + mpi''. Since the ''gromacs + cuda'' packages do not have MPI support, 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''.