Package Details: gromacs-plumed 2021-2

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: LGPL
Submitter: hseara
Maintainer: hseara
Last Packager: hseara
Votes: 2
Popularity: 0.000000
First Submitted: 2015-11-09 18:20
Last Updated: 2021-05-10 10:09

Pinned Comments

hseara commented on 2019-04-15 20:25

Installation notes

For GPU support please set GMX_GPU: Framework for GPU acceleration. (Pick one of: OFF, CUDA, OpenCL, SYCL). Example CUDA:

cmake ../gromacs-${_gromacsver} \
        -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs-plumed \
        -DGMX_DEFAULT_SUFFIX=OFF -DGMX_BINARY_SUFFIX=_plumed -DGMX_LIBS_SUFFIX=_plumed \
        -DGMX_BUILD_OWN_FFTW=ON \
        -DGMX_GPU=CUDA
        -DREGRESSIONTEST_DOWNLOAD=ON
Use notes
source /usr/local/gromacs/gromacs-plumed/bin/GMXRC
gmx_plumed mdrun ...

Latest Comments

hseara commented on 2019-04-15 20:25

Installation notes

For GPU support please set GMX_GPU: Framework for GPU acceleration. (Pick one of: OFF, CUDA, OpenCL, SYCL). Example CUDA:

cmake ../gromacs-${_gromacsver} \
        -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs-plumed \
        -DGMX_DEFAULT_SUFFIX=OFF -DGMX_BINARY_SUFFIX=_plumed -DGMX_LIBS_SUFFIX=_plumed \
        -DGMX_BUILD_OWN_FFTW=ON \
        -DGMX_GPU=CUDA
        -DREGRESSIONTEST_DOWNLOAD=ON
Use notes
source /usr/local/gromacs/gromacs-plumed/bin/GMXRC
gmx_plumed mdrun ...

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
......