Re: [AMBER] Test result of amber22 installation

From: David A Case via AMBER <>
Date: Tue, 6 Sep 2022 15:17:35 -0400

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
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