Package Details: gromacs-2016-complete 2016.6-3

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Package Base: gromacs-2016-complete
Description: A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.
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Licenses: LGPL
Submitter: hseara
Maintainer: hseara
Last Packager: hseara
Votes: 1
Popularity: 0.000746
First Submitted: 2018-01-12 17:15
Last Updated: 2019-04-03 07:19

Latest Comments

hseara commented on 2019-04-15 20:15

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 /usr/local/gromacs/gromacs-2016.6/bin/GMXRC.bash