GMXcommand not found after source

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1

GROMACS version: 2023-3
GROMACS modification: No
Here post your question

The way I install the gromacs:

sudo apt install cmake
sudo apt install ocl-icd-opencl-dev
sudo apt install build-essential
tar xfz gromacs-2023.3.tar.gz
cd gromacs-2023.3
mkdir build
cd build
apt-get install python3-sphinx
sudo apt install petsc-dev
cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=CUDA -DGMX_MPI=ON
make
make check
sudo make install
source /usr/local/gromacs/bin/GMXRC

There was no error and faliure during both installatio and check.
However, after make install and source it, gmx was not found…

Command ‘gmx’ not found, but can be installed with:
sudo apt install gromacs

The gromacs was installed into the default location.
I tried to rebuilt twice, but no luck…
Do you have any ideas?

The OS is ubuntu 22.04.3 server inside the proxmox.

Thank you very much.

2

When you compile with -DGMX_MPI=ON the binary will be called gmx_mpi (by default). Could you check if that works instead?

1 Like
3

Oh!
Thank you very much! It worked.
I did not know that before.
I think I put that flag unintentionally.