Well it seems that eventually I was able to solve the issue via
modification of the python environment in the MMPBSA.py.MPI
puting there the environment from my anaconda (which contains mpi4py)
#!/home/enrico/anaconda3/bin/python
Now it works using on my multi-cpus linux station using
mpirun -np 96 MMPBSA.py.MPI
Il giorno lun 8 ago 2022 alle ore 11:24 Enrico Martinez
<jmsstarlight.gmail.com> ha scritto:
>
> update:
> I've already installed mpi4py using anaconda in the python3
>
> conda install -c conda-forge mpi4py
>
> but it did not solve the problem since mmgbsa.py.MPI uses custom
> python environment:
> !/home/enrico/amber22//miniconda/bin/python
>
> how could I unstall mpi4py into it?
> Many thanks in advance
> Cheers
>
> Il giorno ven 5 ago 2022 alle ore 16:40 Enrico Martinez
> <jmsstarlight.gmail.com> ha scritto:
> >
> > Dear Amber users!
> > Using freshly installed amber tool22 with MPI support (which has been
> > successfully tested with pmemd.cuda.mpi I tried to run MMPBSA.py.mpi
> > and got the following error message:
> >
> > 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.
> > 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.
> > Traceback (most recent call last):
> > File "/home/gleb/amber22/bin/MMPBSA.py.MPI", line 53, in <module>
> > from mpi4py import MPI
> > ModuleNotFoundError: No module named 'mpi4py'
> >
> >
> > then I tried to install this missed package
> > pip install mpi4py
> >
> > which produced the following error:
> >
> > /home/enrico/anaconda3/bin/mpicc: line 301:
> > x86_64-conda_cos6-linux-gnu-cc: command not found
> > failure.
> > removing: _configtest.c _configtest.o
> > error: Cannot compile MPI programs. Check your configuration!!!
> > ----------------------------------------
> > ERROR: Failed building wheel for mpi4py
> > Failed to build mpi4py
> > ERROR: Could not build wheels for mpi4py which use PEP 517 and cannot
> > be installed directly
> >
> > Could you help me to resolve the issue ?
> > Many thanks in advance!
> > Cheers,
> > Enrico
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Received on Mon Aug 08 2022 - 07:30:02 PDT
