Dear Users,
I have a perfectly good working copy of gromacs 2023 and now i would like to patch it with plumed.
I tried to clone the PLUMED through git but somehow my WSL2 runs into errors. i have installed ubuntu 2022. It gives me an error and i cannot download it. So i tried installing with conda, it installed and when i wanted to patch it, it gave me theerror “PLUMED is compiled WITHOUT MPI support so you CANNOT configure gromacs-2023 with MPI”
I know it is an old error but I could not find an answer in case of a working copy of gromacs already installed. The answer I found said I had to reinstall gromacs after installing plumed.
This is more of a PLUMED problem than a GROMACS one, so probably this would be better asked in their forum to have better chances of answers.
Generally, you have to patch BEFORE installing. So first you install PLUMED, you source it, you patch GROMACS directory before installation, then you compile and install GROMACS.
Regarding the error, that is not an error. It is just telling you that PLUMED installation couldn’t find the MPI installation, so PLUMED won’t support MPI. This is not a problem per se, just you will have to use this PLUMED installation to patch a GROMACS install which also needs to be without MPI. Conversely, if you use/need MPI to run simulations, then you have to install and configure PLUMED against them, and link the same MPI libraries then for GROMACS installation as well.