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 Fri Aug 05 2022 - 08:00:02 PDT
