Package Details: gromacs-plumed 2019.4-1

Git Clone URL: https://aur.archlinux.org/gromacs-plumed.git (read-only)
Package Base: gromacs-plumed
Description: GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. (Plumed patched)
Upstream URL: http://www.gromacs.org/
Licenses: LGPL
Submitter: hseara
Maintainer: hseara
Last Packager: hseara
Votes: 2
Popularity: 0.000001
First Submitted: 2015-11-09 18:20
Last Updated: 2019-10-15 16:15

Pinned Comments

hseara commented on 2019-04-15 20:25

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.

Use notes

A single executable will be installed: /usr/bin/mdrun_plumed

Latest Comments

hseara commented on 2019-04-15 20:25

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.

Use notes

A single executable will be installed: /usr/bin/mdrun_plumed

dviktor commented on 2019-04-14 14:32

Note that latest CUDA 10 works with gcc8

hseara commented on 2017-01-25 13:44

Hi, I'm using this package in daily bases and it works perfectly. I just reinstalled it right now to check for installation problems and it works just fine. So I can only assume that the problem is in your side. Try reinstalling plumed. Then install again gromacs-plumed. Please check at the beginning of the installation that gromacs was successfully patched. If this is not the case provide exact details about it and your installation method.

yescalona commented on 2017-01-24 18:36

Hi,
I cant run mdrun_plumed with the -plumed argument
I get this error

mdrun_plumed -plumed
:-) GROMACS - mdrun_plumed, VERSION 5.1.2 (-:
.....
Error in user input:
Invalid command-line options
Unknown command-line option -plumed
......