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sdsc / spack

A flexible package manager that supports multiple versions, configurations, platforms, and compilers.
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SDSC: PKG - expanse/0.17.3/cpu/b - Missing gamess (example application) #36

Closed nwolter closed 1 year ago

nwolter commented 1 year ago

This is a example application

mkandes commented 1 year ago

@nwolter - Ready for testing.

[mkandes@login01 ~]$ module load gamess/2021.09
[mkandes@login01 ~]$ module list

Currently Loaded Modules:
  1) slurm/expanse/21.08.8   4) openmpi/4.1.3/4ejofw7
  2) gcc/10.2.0/npcyll4      5) openblas/0.3.18/w4zdqc3-i64
  3) ucx/1.10.1/kfriyyt      6) gamess/2021.09/be77mka

[mkandes@login01 ~]$
mkandes commented 1 year ago 
[mkandes@exp-15-56 ~]$ module spider gamess/2021.09/eo5efva

----------------------------------------------------------------------------
  gamess/2021.09: gamess/2021.09/eo5efva
----------------------------------------------------------------------------

    You will need to load all module(s) on any one of the lines below before the "gamess/2021.09/eo5efva" module is available to load.

      cpu/0.17.3b  gcc/10.2.0/npcyll4  openmpi/4.1.3/oq3qvsv

[mkandes@exp-15-56 ~]$ module load gcc/10.2.0/npcyll4
[mkandes@exp-15-56 ~]$ module load openmpi/4.1.3/oq3qvsv
[mkandes@exp-15-56 ~]$ module load gamess/2021.09/eo5efva 
[mkandes@exp-15-56 ~]$ module list

Currently Loaded Modules:
  1) shared                      6) gcc/10.2.0/npcyll4
  2) cpu/0.17.3b           (c)   7) ucx/1.10.1/dnpjjuc
  3) slurm/expanse/21.08.8       8) openmpi/4.1.3/oq3qvsv
  4) sdsc/1.0                    9) openblas/0.3.18/w4zdqc3
  5) DefaultModules             10) gamess/2021.09/eo5efva

  Where:
   c:  built natively for AMD Rome

[mkandes@exp-15-56 ~]$
nwolter commented 1 year ago

This module not available in /b yet on regular login nodes? Should I test on exp-15-56?
Do I have the wrong path?

[nickel@login01 cpu]$ module purge
[nickel@login01 cpu]$ module use module use /cm/shared/apps/spack/0.17.3/cpu/a/share/spack/lmod/linux-rocky8-x86_64/Core
[nickel@login01 cpu]$ module spider gamess/2021.09/eo5efva
Lmod has detected the following error:  Unable to find: "gamess/2021.09/eo5efva".

`[nickel@login02 ~]$ module purge [nickel@login02 ~]$ module user module use /cm/shared/apps/spack/0.17.3/cpu/a/share/spack/lmod/linux-rocky8-x86_64/Core [nickel@login02 ~]$ module spider gamess/2021.09/eo5efva

gamess/2021.09: gamess/2021.09/eo5efva

You will need to load all module(s) on any one of the lines below before the "gamess/2021.09/eo5efva" module is available to load.

  gcc/10.2.0/npcyll4  openmpi/4.1.3/oq3qvsv

If I dont use # 73 ]$ module spider gamess/2021.09

gamess/2021.09: gamess/2021.09/be77mka

You will need to load all module(s) on any one of the lines below before the "gamess/2021.09/be77mka" module is available to load.

  gcc/10.2.0/npcyll4  openmpi/4.1.3/4ejofw7

`

nwolter commented 1 year ago

script tested: example script available at: /expanse/lustre/projects/use300/nickel/2023/gamess/cpu/run.sb