Re: [AMBER] Problems with mm_pbsa tests

From: Ravi Abrol <>
Date: Thu, 14 Oct 2021 23:12:35 -0700

Hi Dave and Adrian,

I ran the test.mmpbsa and it was successful. It seems to delete the output
files after comparing with reference output.
Is there a flag to not delete them, so that I can see all the files my test

Dave, any pointers on debugging the CUDA errors?
I am willing to run any tests.


On Thu, Oct 14, 2021 at 6:14 AM David A Case <> wrote:

> On Thu, Oct 14, 2021, Ravi Abrol wrote:
> >
> >We do plan to use the residue decomposition so I looked into the dif file.
> >I noticed that the file was missing and in fact nothing seems to have run
> >in that folder:
> >/usr/local/amber20///AmberTools/src/mm_pbsa/Examples/05_MMPBSA_Decomp_Residue/
> >Could it be that something went wrong during the tests such that the test
> >was not run for this case?
> I'm pretty lost here, and am cc-ing to Adrian to try to pass on to someone
> who might know more.
> Amber has had two "mmpbsa" scripts, and old one using perl, and a newer
> one built with python. Your test failures seem to be from the perl
> version,
> which I think very few people use any more, and is not documented in the
> manual. But the test suite seems to be running both. (My memory is that
> on
> the FEW suite uses the old perl version, which is called mm_pbsa, with an
> underscore, rather than mmpbsa.)
> Try this: go to $AMBERHOME/AmberTools/test, and type "make test.mmpbsa".
> That will tell you if the python code is working or not; you probably don't
> care about the perl version.
> ...good luck...dac
> p.s.: the cuda errors look serious, but that is a separate issue.
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Received on Thu Oct 14 2021 - 23:30:02 PDT
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