Re: [AMBER] amber20 - test suite picks up the wrong libgfortran

From: Mark Dixon <>
Date: Fri, 26 Nov 2021 08:46:24 +0000 (GMT)

On Tue, 23 Nov 2021, David A Case wrote:
> We are in the process of deprecating NAB. The first step was to remove
> references to it from the documentation. A second step (which you may wish
> to do now) is to not run the NAB tests by default. To do this, go to
> amber20_src/AmberTools/test, and remove "" from the target list
> in test.serial and test.parallel2. Given your (somewhat?) unusual setup,
> and the declining interest in NAB, figuring out how to fix these RPATH
> issues in NAB is likely to be low on the to-do list. If you do need NAB,
> see if you can just use the system compilers, which work in out CI tests.

Thanks for this: it's really helpful to know I can ignore those tests.

Our setup may seem unusual, but it's an HPC machine - I don't think it's
that unusual to have a number of compilers and compiler versions

Now I just need to find the right combination for amber to pass its
numerical tests with nothing worse than rounding errors. I always seem to
have trouble with this bit...

Best wishes,


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Received on Fri Nov 26 2021 - 01:00:02 PST
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