Hi David,
Thank you for your suggestions. I have solved this problem. I have tested MMPBSA.py to calculate the binding energy without any problem. Thus, I think that the MPICH 3.3 could not be compatible with the latest version of amber. I have recompiled the MPICH-3.1.4 and reinstalled the Amber18 to solve this problem.
Thank you very much for your suggestions.
I am wondering the latest version of MPICH could not be suitable for the latest version of amber.
Now, I am compiling Amber19 with MPICH-3.1.4. When I have finished it, I will report the results below.
Thanks a lot.
Best regards,
Lei
> 在 2019年8月17日，下午9:11，David Case <david.case.rutgers.edu> 写道：
>
> 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 - 20:00:02 PDT
