Error updating to gmx_MMPBSA to v 1.4.1

[gagandeep singh]

Dear gmx_MMPBSA users,

I was trying to update gmx_MMPBSA v1.3.1 to v1.4.0 but encountered the error installing mpi4py setup file and the process got terminated.

Attached is the terminal output and the error encountered.

Looking forward for your valuable comments for troubleshooting the upgradation to v1.4.0.

Thanks and regards

Gagandeep Singh

--

Assistant Research Officer (Biotechnology)

Central Ayurveda Research Institute, Jhansi

Ph.D. Scholar

KSBS, IIT Delhi

Mob- 8178163366, 8285477478

[Mario Sergio Valdes]

Hi Gagandeep Singh and welcome!

Since version 1.4.0 we include mpi4py in the setup.py since using it considerably reduces the computation time. Once this is done, we also update the documentation. You can check it here https://valdes-tresanco-ms.github.io/gmx_MMPBSA/installation/#requirements

Please try installing/reinstalling the OpenMPI library like this:

     sudo apt install openmpi-bin libopenmpi-dev openssh-client

or this way

    sudo apt install --reinstall openmpi-bin libopenmpi-dev openssh-client

and try again.

Additionally, you can reinstall gmx_MMPBSA.

Best!

Mario S.