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Titles, axis lables etc. now match the reference images where possible. Tony
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grace/xmgrace container build instructions slurm_nvidia_GROMACS_long_example.bash added EXAMPLES.md fixes Tony
Moved input files to the ./inputs/ sub directory Added all the input files (that are otherwise downloaded.) Sundry typos fixed. long Slurm scripts tested on x86_64 and ARM64 Tony
Note that menue option numbers for different versions of GROMACS for some commands vary. Fixed the option numnbers to match the current version in nvidia's GROMACS container. Smaller updated and fixes for other files. Tony
For testing, to be removed. Tony
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ANekhai
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I've added my two cents about how to make this PR more maintainable.
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Definition file looks good
| > All Rights Reserved | ||
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| ## Example Scripts |
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In my opinion, I think the scripts overcomplicate this example. I would push to keep this example to just be the "how to build the grace container" portion without any of the slurm scripts, inputs, or images.
I would pare down the PR to just the grace.def file and this README to keep things simple for our users.
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Respectfully, I don't agree.
I think the Slurm examples are probably the most useful thing we provide in the repo.
This is consistent with all the other examples I've done.
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| export APPTAINER_TMPDIR="${APPTAINER_TMPDIR:-${SLURMTMPDIR}/apptainer/tmp}" |
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I'm not sure these paths are formatted consistently with the rest of the repo. @KevinVanSlyke or @dsajdak could either of you verify this?
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Instructions on using Nvidia's GROMACS container at CCR
Tested on all the GPU types in "ub-hpc" successfully
Note: nvidia only compiled (this comtainer version of) GROMACS for
compute capability 6.0 though 9.0 so the container image does NOT
work on the GB10 in dev.