How to uninstall Gromacs 2020.6?

User discussions
1

GROMACS version:2020.6
Here post your question
Hi this is manoj , i was uninstalling my gromacs cause i want to reninstall it again so when i try to uninstall it I’m getting the same error again & again,So anyone who knows how to uninstall it please help me out.I have tried below methods but got same error
sudo apt-get remove gromacs sudo apt-get remove --auto-remove gromacs
sudo apt-get purge gromacs sudo apt-get purge --auto-remove gromacs
Below is the image showing the error.

Screenshot from 2021-11-02 10-41-37
Screenshot from 2021-11-02 10-41-371366×768 171 KB

2

How did you install GROMACS? If you installed it using the package manager, you can use the same (apt or apt-get) to remove it. However, if you installed it manually, that won’t work.

3

How to uninstall gromacs 2022 completely?

OS: Redhat 8.3 server

I have installed it using the below command.

cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=OFF -DREGRESSIONTEST_PATH=/home/biomedical/gromacs/gromacs-2022.2/regressiontests-2022 -DGMX_MPI=OFF -DGMX_GPU=ON -DCMAKE_BUILD_TYPE=Debug -DGMX_GPU=CUDA -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda -DGMXAPI=ON

I want to install an older version of Gromacs (2020), so I want to delete every traces of Gromacs-2022 from my server.

Thanks

4

Removing may be a bit difficult. Alternatively, try installing the other version at a different location by defining installation path at the CMAKE step.

5

To remove Gromacs if you compiled it yourself, just delete the directory where it is installed. With the cmake command above, that should be at /usr/local/gromacs. You can also check /usr/local/bin for binaries.

6

Dear All,
I would like to remove and reinstall gromacs 2022 latest build. I compiled it from source. it seems it runs into errors due to some library issues
i tried deleting folders but they wont delete. Also i tried deleting files one by one but they wont delete and come back again after i go back to the folder

any suggestions

7

I can only recommend to make your life much easier in the future by configuring (and later compiling and installing) future versions of GROMACS with e.g.:

  • for shared systems:
$ cmake .. -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs-2022.2  [...]
$ make
$ sudo make install
  • or for single-user systems:
$ cmake .. -DCMAKE_INSTALL_PREFIX=${HOME}/.local/gromacs-2022.2 [...]
$ make
$ make install

This way each version of GROMACS will end up in it’s own subdirectory of either /usr/local/ where it can be accessed from any user of the machine (shared system) or under ~/.local/ when you are the only user of the system.

Then you just need to source the GMXRC file for the version of your choice and you are off to the races:

$ source /usr/local/gromacs-2022.2/bin/GMXRC

or

$ source ~/local/gromacs-2022.2/bin/GMXRC

respectively.

If later you want to delete a specific version, everything is contained in a single directory which can be deleted.

But then again: Why would you?
A single version of GROMACS for me (both mixed and double precision in the same directory) takes up about 55 MB. That’s less than the trajectories of an intro-level tutorial.
I often end up having about a dozen different versions on the same machine, in case I want to reproduce some results from way back then.

8

Hi there,
I was previously using gromacs 5.1.1 version (older) and I want to install the 2022 version. So before installing the latest version can you please share a step wise procedure for uninstalling gromacs 5.1.1
Thank you

9

Go to /usr/local/
Open in terminal
sudo rm -rf gromacs/
Enter password

10

Thank you so much sir!

11

My pleasure mam