| Git Clone URL: | https://aur.archlinux.org/gromacs-plumed.git (read-only, click to copy) |
|---|---|
| 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: | |
| Submitter: | hseara |
| Maintainer: | hseara |
| Last Packager: | hseara |
| Votes: | 2 |
| Popularity: | 0.000000 |
| First Submitted: | 2015-11-09 18:20 |
| Last Updated: | 2021-02-11 10:04 |
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.
A single executable will be installed: /usr/bin/mdrun_plumed
Note that latest CUDA 10 works with gcc8
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.
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
......
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:
The KEYWORD depends on the SIMD support provided by your CPU.
Use notes
A single executable will be installed: /usr/bin/mdrun_plumed