VeloxChem for LUMI added #2608
VeloxChem for LUMI added #2608
Conversation
trossi
left a comment
trossi
left a comment
There was a problem hiding this comment.
This link does not work: https://csc-guide-preview.2.rahtiapp.fi/origin/veloxchem/apps/veloxchem/ .
I left a few comments in the review too.
|
|
||
| | Version | Available modules | Notes | | ||
| |:-------:|:------------------|:-----:| | ||
| | 1.0rc4 | veloxchem/cpu | CPU version | |
There was a problem hiding this comment.
A few comments here:
- Why to use release candidate instead of a stable version?
- Which version does this correspond to? There is no tags/releases in https://github.com/VeloxChem/VeloxChem/tags.
- I'd suggest to include version in the module name too (and git hash if there is no versioning)
- I can't look into the modules as
cannot open directory '/appl/local/csc/modulefiles/veloxchem/': Permission denied
There was a problem hiding this comment.
Thanks Tuomas for the detailed and extended comments! Much appreciated! I'll address these points
as follows:
- Preview disappeared: No idea why the preview is missing
- Version choice: This is the version suggested by the VeloxChem developers. I couldn’t find explicit versioning or tags in the repo, so the only reference I could use is the output from "vlx --version" .
- Module permissions: Thanks for pointing that out. Has now been fixed.
| see and load the module. For example: | ||
|
|
||
| ```bash | ||
| module use /appl/local/csc/modulefiles |
There was a problem hiding this comment.
| module use /appl/local/csc/modulefiles | |
| module load Local-CSC |
(Which one is recommended?)
There was a problem hiding this comment.
Didn't even know about Local-CSC. Have only seen the other version, e.g. https://docs.csc.fi/apps/lammps/#lumi-c-hybrid-mpiopenmp
| ```bash | ||
| module use /appl/local/csc/modulefiles | ||
| module load veloxchem/cpu | ||
| source $VLXHOME/vlxenv/bin/activate |
There was a problem hiding this comment.
I think it'd be better to install veloxchem outside venv (and set PYTHONPATHs in module file instead). Then users have possibility to create their own venv for a few extra packages if needed. (Another question is that would a container-based installation be better?)
There was a problem hiding this comment.
Regarding this I have no opinion or experience. Maybe discuss it in detail outside this PR?
| export OMP_NUM_THREADS=8 | ||
| export OMP_PLACES=cores | ||
| export SRUN_CPUS_PER_TASK=8 |
There was a problem hiding this comment.
Would it work to define #SBATCH --cpus-per-task=8 instead and make this block like in cpu run?
There was a problem hiding this comment.
Right! That would be more consistent.
| export SRUN_CPUS_PER_TASK=8 | ||
|
|
||
| # Run VeloxChem | ||
| job=g-quad-neutral |
There was a problem hiding this comment.
This input script could be included for testing.
Co-authored-by: Tuomas Rossi <[email protected]>
Co-authored-by: Tuomas Rossi <[email protected]>
Co-authored-by: Tuomas Rossi <[email protected]>
Proposed changes
Added a page about VeloxChem on LUMI.
https://csc-guide-preview.2.rahtiapp.fi/origin/veloxchem/apps/veloxchem/
Checklist before requesting a review