> On Apr 12, 2016, at 12:52 AM, Harmeet Kaur <meet.academia.gmail.com> wrote:
>
> Dear Amber Users,
> Greetings
>
> I've tried to run MMPBSA.py for a complex but I encountered the following
> error:
>
>
>
>
>
>
>
>
>
>
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> */share/apps/amber14/bin/mmpbsa_py_energy: error while loading shared
> libraries: libfftw3.so.3: cannot open shared object file: No such file or
> directory File "/share/apps/amber14/bin/MMPBSA.py", line 96, in
> <module> app.run_mmpbsa() File
> "/share/apps/amber14/bin/MMPBSA_mods/main.py", line 218, in run_mmpbsa
> self.calc_list.run(rank, self.stdout) File
> "/share/apps/amber14/bin/MMPBSA_mods/calculation.py", line 79, in run
> calc.run(rank, stdout=stdout, stderr=stderr) File
> "/share/apps/amber14/bin/MMPBSA_mods/calculation.py", line 148, in run
> self.prmtop))CalcError: /share/apps/amber14/bin/mmpbsa_py_energy failed
> with prmtop ../1yjd-model_dry.prmtop!Exiting. All files have been retained.*
>
>
> Is it because the library is not in the same path? If yes, how do I define
> it? Kindly suggest
Make sure you sourced $AMBERHOME/amber.sh first. That will add the necessary paths to your LD_LIBRARY_PATH so this shouldn't happen.
HTH,
Jason
> Thank you
>
> Regards
> Harmeet
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Received on Tue Apr 12 2016 - 07:30:03 PDT
