Hi
Try “pip install mpi4py” and rerun your calculations.
Best Regards Elvis
On Thu 28 Dec 2023 at 06:50, Kriti Shukla via AMBER <amber.ambermd.org>
wrote:
> Dear All,
> While doing MMPBSA calculation in serial I am getting error
> like this -
>
> /home/srabanicy/amber22/bin/cpptraj: error while loading shared libraries:
> libgfortran.so.5: cannot open shared object file: No such file or directory
> File "/home/srabanicy/amber22/bin/MMPBSA.py", line 99, in <module>
> app.file_setup()
>
> And on doing MMPBSA via parallel I am getting something like this but my
> system has mpi4py installed -
>
> Traceback (most recent call last):
> File "/home/srabanicy/amber22/bin/MMPBSA.py.MPI", line 53, in <module>
> from mpi4py import MPI
> ModuleNotFoundError: No module named 'mpi4py'
>
> During handling of the above exception, another exception occurred:
>
> Traceback (most recent call last):
> File "/home/srabanicy/amber22/bin/MMPBSA.py.MPI", line 55, in <module>
> raise MMPBSA_Error('Could not import mpi4py package! Use serial version
> '
> MMPBSA_mods.exceptions.MMPBSA_Error: Could not import mpi4py package! Use
> serial version or install mpi4py.
>
> Yours Sincerely
> Kriti Shukla
> Research Scholar
> Department of Chemistry
> Indian Institute of Technology, Kharagpur
> India. 721302
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Received on Wed Dec 27 2023 - 22:00:03 PST
