Package Details: gromacs 2025.0-2

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-2.1-only
Submitter: xyproto
Maintainer: hseara (vedranmiletic)
Last Packager: vedranmiletic
Votes: 23
Popularity: 0.000000
First Submitted: 2011-12-14 17:03 (UTC)
Last Updated: 2025-02-13 07:39 (UTC)

Dependencies (15)

Required by (1)

Sources (1)

Latest Comments

« First ‹ Previous 1 2 3 4 5 6 7 8 9 Next › Last »

necomancer commented on 2015-05-30 03:56 (UTC)

@hseara If you are using a haswell CPU, modify march=native in the /etc/makepkg.conf: https://wiki.archlinux.org/index.php/Makepkg#Architecture.2C_compile_flags would sovle the problem, anyway, the gromacs recommends AVX2_256 enabled if a haswell CPU was used.

<deleted-account> commented on 2015-05-24 02:03 (UTC)

5.0.5 has been released

hseara commented on 2015-01-13 12:15 (UTC)

IMPORTANT NOTE: - if you have a rather new INTEL CPU you might encounter that gromacs does not compile spiting errors related to AVX2_256. They look like this: ##### /tmp/yaourt-tmp-hector/aur-gromacs/src/gromacs-5.0.4/src/gromacs/simd/vector_operations.h:157:1: note: The ABI for passing parameters with 32-byte alignment has changed in GCC 4.6 gmx_simd_iprod_d(gmx_simd_double_t ax, gmx_simd_double_t ay, gmx_simd_double_t az, ^ In file included from /usr/lib/gcc/x86_64-unknown-linux-gnu/4.9.2/include/immintrin.h:41:0, from /tmp/yaourt-tmp-hector/aur-gromacs/src/gromacs-5.0.4/src/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256.h:40, from /tmp/yaourt-tmp-hector/aur-gromacs/src/gromacs-5.0.4/src/gromacs/simd/simd.h:118, from /tmp/yaourt-tmp-hector/aur-gromacs/src/gromacs-5.0.4/src/gromacs/gmxlib/bondfree.c:62: /tmp/yaourt-tmp-hector/aur-gromacs/src/gromacs-5.0.4/src/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256.h: In function ‘gmx_simd_cvt_dib2db_avx2_256’: /usr/lib/gcc/x86_64-unknown-linux-gnu/4.9.2/include/avxintrin.h:1441:1: error: inlining failed in call to always_inline ‘_mm256_castpd128_pd256’: target specific option mismatch _mm256_castpd128_pd256 (__m128d __A) ... #### If this is your case just edit both cmake commands, one for sigle another for double precision, in the build function with: -DGMX_SIMD=AVX_256

dotsdl commented on 2014-12-28 16:15 (UTC)

Thanks duca for establishing and maintaining this pkgbuild! It's been a real help. Thanks to hseara for taking it up!

duca commented on 2014-12-26 16:27 (UTC)

Guys, I am transfering this package to hseara. He's been doing most of the work keeping a functional pkgbuild already. I was the first post of a pkgbuild for gromacs back in the 4.0.x days and i'm confident that it'll be on good hands.

hseara commented on 2014-12-09 10:45 (UTC)

Please, update the package with the fix below. Right now does not build.

poluyan commented on 2014-11-28 15:53 (UTC)

Thank you, eomarjee. Now it builds successfully! Hope that the original PKGBUILD file will be modified.

<deleted-account> commented on 2014-11-28 10:00 (UTC)

47c47 < 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 (UTC)

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 (UTC)

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.

« First ‹ Previous 1 2 3 4 5 6 7 8 9 Next › Last »