AUR (en) - gromacs

Git Clone URL:	https://aur.archlinux.org/gromacs.git (read-only, click to copy)
Package Base:	gromacs
Description:	A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.
Upstream URL:	http://www.gromacs.org/
Keywords:	chemistry science simulations
Licenses:	LGPL
Submitter:	xyproto
Maintainer:	hseara (vedranmiletic)
Last Packager:	vedranmiletic
Votes:	23
Popularity:	0.000262
First Submitted:	2011-12-14 17:03 (UTC)
Last Updated:	2024-05-06 19:04 (UTC)

Thanks for the PKGBUILD! There's one odd thing though. Am I the only one whose installation prefix specification is totally ignored by Cmake? In build() cmake is run with -DCMAKE_INSTALL_PREFIX=/usr/. But that is totally ignored, as is revealed during package(): gromacs was still installed into ${pkgdir}/usr/local/gromacs, not ${pkgdir}/usr, so I had to replace all instances of /usr with /usr/local/gromacs.

1) Now tests are run by default. If you do not want them comment out the "make check" lines. 2) License has been corrected to LGPL 3) Specific SIMD is not longer enforced. Gromacs will detect the best for your system. If you have any problem with this modify march=native in the /etc/makepkg.conf 4) I have cleaned the PKGBUILD and some options which are default 5) I will like to keep both double and single compilation together as many times double are also required especially for minimizing. In the future we might consider a separated split package. 6) I want to minimize the usage of AUR-libraries, that's why I won't make default fftw-bettersimd. You can also make another package, Eg. gromacs-fftw-bettersimd, to incorporate your changes if you want to.

FYI any who are trying to enable tests replace "make test" with "make check".

Thanks for the response. Concerning the test, don't comment out "make test", because that is not the correct command. Just replace it with "make check".

Here's my suggested PKGBUILD: https://gist.github.com/wesbarnett/6d521b66301ebe9eb786 Then people can follow the wiki article if the want double precsion, MPI, GPU, etc.

Sorry to keep commenting, the license should be LGPL, not GPL. Also "make check" works for me, not "make test".

A GROMACS-enhanced fftw library is now available in AUR as "fftw-bettersimd". Also a few thoughts: GROMACS should detect the appropriate SIMD instructions for your processor, so that flag probably doesn't need to be set. Also, is -DGMX_OPENMP a real flag? I can't find it in the documentation. I also think that a better default would be better to just have it compile for single precision, since most people don't need double precision. I'm currently working on the GROMACS wiki page.

A GROMACS-enhanced fftw library is now available in AUR as "fftw-bettersimd". Also a few thoughts: GROMACS should detect the appropriate SIMD instructions for your processor, so that flag probably doesn't need to be set. Also, is -DGMX_OPENMP a real flag? I can't find it in the documentation. I also think that a better default would be better to just have it compile for single precision, since most people don't need double precision. I'm currently working on the GROMACS wiki page [[GROMACS|here]].

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Package Details: gromacs 2024.1-2

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sebstar commented on 2016-07-14 08:55 (UTC)

hseara commented on 2015-07-15 12:21 (UTC)

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