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SDSC: PKG - expanse/0.17.3/gpu/b - Missing gromacs GPU(example application) #54

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nwolter opened this issue Apr 11, 2023 · 2 comments
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@nwolter
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nwolter commented Apr 11, 2023

gromacs/2019.6
gromacs/2019.6-plumed

@mkandes
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mkandes commented Apr 12, 2023

Two variants are available in expanse/017.3/gpu/a.

[mkandes@login02 ~]$ module use /cm/shared/apps/spack/0.17.3/gpu/a/share/spack/lmod/linux-rocky8-x86_64/Core
[mkandes@login02 ~]$ module spider gromacs/2020.4

----------------------------------------------------------------------------
  gromacs/2020.4:
----------------------------------------------------------------------------
     Versions:
        gromacs/2020.4/eglkgfz
        gromacs/2020.4/hyq22f5

----------------------------------------------------------------------------
  For detailed information about a specific "gromacs/2020.4" package (including how to load the modules) use the module's full name. Note that names that have a trailing (E) are extensions provided by other modules.
  For example:

     $ module spider gromacs/2020.4/hyq22f5
----------------------------------------------------------------------------

[mkandes@login02 ~]$

@mkandes mkandes changed the title SDSC: PKG - expanse/0.17.3/gpu/a - Missing gromacs GPU(example application) SDSC: PKG - expanse/0.17.3/gpu/b - Missing gromacs GPU(example application) May 5, 2023
@nwolter
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nwolter commented Jul 27, 2023

Test: OK
sample script located at:
/expanse/lustre/projects/use300/nickel/2023/gromacs/gpu/gromacs-1node-4GPU_gcc.sb

@mkandes mkandes closed this as completed Jul 28, 2023
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