OverflowError: math range error

[Bejo Ropii]

Hi. I am performing MMPBSA calculation using 100 frames extracted from 40ns simulation (total 50 ns simulation, I used the 10-50ns range, so I extracted every 40 frame from total 4000 frames) and I got this error below. When I used 100 frames from the last 1 ns, everything went fine. Is it possible that the error was caused by the long range of frames that I used? Thank you

[INFO   ] Loading and checking parameter files for compatibility...

  File "/share/apps/amber20/miniconda/bin/gmx_MMPBSA", line 8, in <module>

    sys.exit(gmxmmpbsa())

  File "/share/apps/amber20/miniconda/lib/python3.8/site-packages/GMXMMPBSA/app.py", line 107, in gmxmmpbsa

    app.parse_output_files()

  File "/share/apps/amber20/miniconda/lib/python3.8/site-packages/GMXMMPBSA/main.py", line 1068, in parse_output_files

    ie = InteractionEntropyCalc(edata, self, self.pre + 'iteraction_entropy.dat')

  File "/share/apps/amber20/miniconda/lib/python3.8/site-packages/GMXMMPBSA/calculation.py", line 566, in __init__

    self._calculate()

  File "/share/apps/amber20/miniconda/lib/python3.8/site-packages/GMXMMPBSA/calculation.py", line 583, in _calculate

    eceint = math.exp(deint / (k * temp))

OverflowError: math range error

Error occured on rank 0.

Exiting. All files have been retained.

[warn] Epoll ADD(4) on fd 0 failed.  Old events were 0; read change was 0 (none); write change was 1 (add): Bad file descriptor

[marioe911116]

Please, check this thread

https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/issues/57#issuecomment-880901999

cheers!

[Bejo Ropii]

Thank you. I think the issue is solved.