On Mon, Sep 05, 2022, Dulal Mondal via AMBER wrote:
>Recently, I have installed amber22 in our departmental cluster. After the
>successful installation the parallel test experienced the attached errors.
>The related diff file is also attached. I am not sure if this is anything
>associated with the errors in installation. Can you check the files and
>let me know if I can safely ignore these errors?
These look innocuous to me. Parallel results on CPU's are not exactly
reproducible over different numbers of processors. Amber's test suite
generally tests 2 MPI threads.
If you every actually decide to run a kmmd or bbmd calculations, you could
revisit how results depend on the number of MPI threads.
...good luck...dac
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Received on Tue Sep 06 2022 - 12:30:03 PDT
