Dear all,
After installing mpi4py and recompiling as you can see mpi4py
is in bundled library so it should execute
^[[1;4;35m3rd Party Libraries^[[0m
-- ---building bundled:
-----------------------------------------------------
-- ^[[32marpack^[[0m ^[[1;29m- for fundamental linear algebra
calculations^[[0m
-- ^[[32mnetcdf^[[0m ^[[1;29m- for creating trajectory data files^[[0m
-- ^[[32mnetcdf-fortran^[[0m ^[[1;29m- for creating trajectory data files
from Fortran^[[0m
-- ^[[32mfftw^[[0m ^[[1;29m- used to do Fourier transforms very quickly^[[0m
-- ^[[32mxblas^[[0m ^[[1;29m- used for high-precision linear algebra
calculations^[[0m
-- ^[[32mkmmd^[[0m ^[[1;29m- Machine-learning molecular dynamics^[[0m
-- ^[[32mtng_io^[[0m ^[[1;29m- enables GROMACS tng trajectory input in
cpptraj^[[0m
-- ^[[32mmpi4py^[[0m ^[[1;29m- MPI support library for MMPBSA.py^[[0m
-- ^[[32mpnetcdf^[[0m ^[[1;29m- used by cpptraj for parallel trajectory
output^[[0m
-- ---using installed:
------------------------------------------------------
Traceback (most recent call last):
File "/home/srabanicy/amber22/bin/MMPBSA.py.MPI", line 53, in <module>
from mpi4py import MPI
but still I am getting error like this -
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.
I think there is some problem with either recompiling or installation
kriti
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Received on Fri Dec 29 2023 - 04:30:02 PST
