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 - 22:00:02 PST
