I cannot use "gmx' but can use gmx_mpi only

GROMACS version: gmx_mpi, version 2021.2
GROMACS modification: Yes (mpi, CUDA)
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Hi all!
I installed Gromacs recently and I found that I cannot use gmx commands.
Whenever I type gmx ~~, it shows that it cannot find gmx command.
However, when I use ‘gmx_mpi’, it works properly for all commands (it actually does for all MD simulation processes)

At first, I just thought I would never need ‘gmx’ command cause I can use ‘gmx_mpi’ command.
But, today I found that I need ‘gmx’ command to use ‘HeroMDanalysis’
I tried ‘alias command’, but it didn’t work.

Does anyone suffer this kind of problem?
Should I install Gromacs w/o mpi?
Any advice would be greatly appreciated.



you can rename or not make use of the suffix (_mpi) when you compile with mpi or in alternative you can compile without mpi.

Best regards

Ahh, it’s so simple solution but, it works! thx a lot

Dear researcher,

I am Ravi Rawat, the developer of the tool, HeroMDAnalysis. I have read your problem to not be able to work with HeroMDAnalysis with gmx_mpi.

I can try to make a copy of this program that can work with gmx_mpi. Hopefully, you can continue to work with gmx_mpi. For this, please drop me an email at ravi.med.chem@gmail.com