Package Details: gromacs 2019.2-1

Git Clone URL: (read-only)
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:
Licenses: LGPL
Submitter: xyproto
Maintainer: hseara
Last Packager: hseara
Votes: 19
Popularity: 1.002739
First Submitted: 2011-12-14 17:03
Last Updated: 2019-04-17 13:06

Pinned Comments

hseara commented on 2019-04-15 20:13

Installation notes

With cmake update to v3.14.x, gromacs is no longer capable of identifying correctly the CPU and therefore the appropriated SIMD level for compilation. If you want to compile gromacs with SIMD while the problem is not solved add the following option to PKGBUILD:

-DGMX_SIMD={AVX_128_FMA, AVX_256, AVX2_256, AVX2_128, AVX_512}

The KEYWORD depends on the SIMD support provided by your CPU.

Usage notes
source /etc/profile.d/GMXRC.bash

Latest Comments

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Anonymous comment on 2014-11-28 10:00

< install -D -m755 ${srcdir}/${pkgname}-${pkgver}/scripts/completion.bash "${pkgdir}/usr/share/bash-completion/completions/gromacs"
> install -D -m755 ${srcdir}/${pkgname}-${pkgver}/src/programs/completion/gmx-completion.bash "${pkgdir}/usr/share/bash-completion/completions/gromacs"

Methylzero commented on 2014-11-07 10:59

This package has failed to build on my system. I am not sure why.

-- Installing: Creating symbolic link /tmp/yaourt-tmp-manjarouser/aur-gromacs/pkg/gromacs/usr/bin/g_wheel_d
install: cannot stat ‘/tmp/yaourt-tmp-manjarouser/aur-gromacs/src/gromacs-5.0.2/scripts/completion.bash’: No such file or directory
==> ERROR: A failure occurred in package().

duca commented on 2014-07-04 13:59

In the lab i work we dont usually even update unless an important bug is found on the one we use or some important feature is released with a new version.

Our upgrade from 3 to 4 was quite bumpy and even within the first releases of the 4 series.

Anyway thank you for your feedbacks, guys.

hseara commented on 2014-07-02 05:27

Please do not update to gromacs5 until the developers consider it suitable for production runs. Right now this is not the case. Notice for example the note in the download section where clearly states: "Please note that these are not yet regarded as production quality, pending further testing, but the code is now feature-stable."

In my humble opinion and with the experience in the transition from gromacs3 to gromacs4 it will take at least one or more releases to be safe to use for production quality runs. I think we should wait until then a bit for the update and in the mean while keep in the 4.6 branch. Soon there will be an update 4.6.6 will includes all bug fixes in gromacs5.

dotsdl commented on 2014-07-02 00:55

Gromacs 5.0 just came out a couple of days ago; no rush, but I flagged the package as out of date for this reason.

duca commented on 2013-04-26 03:06

Sorry for the delay

hseara commented on 2013-04-18 15:19

Hi, it is the second time I put out of date the package. Please update it.

Anonymous comment on 2013-04-08 08:34

after running into some problems like missing permission to edit /pkg and folders getting created to early, i had to modify the PKGBUILD.

If anyone has similar problems, maybe this can help:

This is my first PKGBUILD, so please tell me if something could be done better.

quizzmaster commented on 2012-11-24 23:30

May you add the fix for usind do_dssp with last dssp version?

Thats the way i did it:
git clone git://
git checkout --track -b release-4-5-patches origin/release-4-5-patches

duca commented on 2012-05-14 19:52

Thanks for sharing the new completion directory. hseara added ckame to makedepends
completion.* is there due to gromacs dev discretion but the new package will remove them (it was like this a awhile ago).

a) I got your point, i misread your previous pkgbuild.
b) I had this problem a while ago and never and never tried again using n>4.
c) This is not my assumption, it's an upstream assumption (just check your /etc/profile.d and you'll see only .csh and .sh files in there). I dont mind moving all GMXRC.* scripts to that location (and patch GMXRC to updated location of GMXRC.*) and let /usr/bin with only gromacs executables

At first i thought you were just having your time because of my comments on your package, but i do not think like this anymore. Actually i appreciate your comments, they help me improve the quality of my packages in the end.