Error in installation of gmx_mmpbsa.

[gagandeep singh]

Dear Mario,

I am trying to install gmx_mmpbsa in my other lab pc and facing the error (attached in the mail) related to mpi4py.

I used both the suggested ways:

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

or this way

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

but still unable to install gmx_mmpbsa.

Facing the same error in both Ambertools 20 and 21.

Kindly help in this regards.

Best Regards,

Gagandeep

--

Assistant Research Officer (Biotechnology)

Central Ayurveda Research Institute, Jhansi

Ph.D. Scholar

KSBS, IIT Delhi

Mob- 8178163366, 8285477478

[Mario Sergio Valdes]

Hi Gagandeep.

Please, can you tell me what OS you are using? If it's linux, the distribution, too

Best!

Mario S.

[Mario Sergio Valdes]

Please check the output of this command:

which mpicc

If the output does not correspond to an address registered in the PATH then it will fail. The solution according to the mpi4py documentation is to define an environment variable with the address to mpicc:

$ [sudo] env MPICC=/path/to/mpicc pip install mpi4py

Please let me know if this solves your problem

Best!

Mario S.