GROMACS Installation Problem in The Grid Computer – User discussions

GROMACS version: 2021.2
GROMACS modification: No

Hello all,

I am new to GROMACS. I wanted to install it on a grid computer servers supported by the government and I’ve done step by step instructions in the following link (The language of the instructions is in Turkish but you may find the commands similar so you may understand the installation pathway):

In brief, I’ve installed GROMACS via GNU Compiler and OpenMPI on our cluster. After the installation, I didn’t get any response in my terminal when I typed “gmx_mpi”. I felt like I somehow solved it by sourcing GROMACS via “source /truba/home/username/bin/bin/GMXRC” command. But then, I’ve also encountered another problem typing the same command in my terminal, which is as follows:

gmx_mpi: /lib64/ version CXXABI_1.3.9' not found (required by gmx_mpi) gmx_mpi: /lib64/ version GLIBCXX_3.4.20’ not found (required by /truba/home/username/bin/lib64/
gmx_mpi: /lib64/ version CXXABI_1.3.8' not found (required by /truba/home/username/bin/lib64/ gmx_mpi: /lib64/ version GLIBCXX_3.4.22’ not found (required by /truba/home/username/bin/lib64/
gmx_mpi: /lib64/ version CXXABI_1.3.9' not found (required by /truba/home/username/bin/lib64/ gmx_mpi: /lib64/ version CXXABI_1.3.11’ not found (required by /truba/home/username/bin/lib64/
gmx_mpi: /lib64/ version `GLIBCXX_3.4.21’ not found (required by /truba/home/username/bin/lib64/

Any ideas? I am not sure if I did the right thing by sourcing the GMXRC file. Actually I can successfully use GROMACS in my own computer but I got confused when I try to work with our grid computer.

Are there any missing library files that I need to install? Any help would be appreciated because I need to perform MD simulation on our cluster ASAP 🙂

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