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 - 06:30:02 PDT
