On Sat, Aug 17, 2019, jacky zhao wrote:
> I have recompiled the latest amber18 to test MMPBSA.py.MPI. However,
> the similar error can be found. I have also used our previous MD
> trajectory to test the MMPBSA.py.MPI. Previously, this MD trajectory
> can be calculated by amber18 without any problem.
>
> I am wondering why cpptraj could not reach the complex topology
> file. All these topology files were generated by ante-MMPBSA.py.
Have you tried running a short MMPBSA.py calculation with the serial version
of the code? What happens with that? What happens if you run MMPBSA.py.MPI
with just 2 threads (rather than 45)?
If this sort of debugging doesn't help, it seems to me that you will need to
create a small example that illustrates the problem.
....dac
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Received on Sat Aug 17 2019 - 06:30:01 PDT
