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 - 02:30:02 PDT
