Hi everyone:
The second release candidate tarballs can be found here:
ambermd.org/downloads/AmberTools20.RC2.tar.bz2
ambermd.org/downloads/Amber20.RC2.tar.bz2
As in previous years, please use these for testing, and not anything
from the git repository: these are (close to) the files that users will
actually receive.
Also, note that the build instructions are quite different from earlier
versions of Amber. Please read chapter 2 in the doc/Amber20.pdf file,
and follow the instructions there. You will need to edit the "run_cmake"
script, then execute it and follow instructions.
Quite a few changes since RC1, especially related to the instructions
for running cmake. Special kudos to Gerald, who has detailed
installation instructions (and singularity containers) for a half dozen
or more Linux variants. Adrian and I have been working on OSX. Still,
it's rather discouraging how many ways there are to break the cmake
build....
[cc-ing to Jaime Rodriguez-Guerra, in hopes that this will be useful in
testing out the conda-forge package building scheme for AmberTools.]
You can report errors here (editing password is 'pakrules'):
ambermd.org/pmwiki/pmwiki.php/Main/Amber20Test
Try to be less verbose than in previous years. In particular, there is
little point in repeatedly posting similar problems (and there are
likely to be some....)
How to run the tests: Go to your $AMBERHOME (installation) directory,
be sure to "source amber.sh", and run the following (as appropriate):
make test.serial
make test.parallel
make test.cuda_serial
make test.cuda_parallel
Also: please review the doc/Amber20.pdf file, and look for things that can
be improved. I revised the sections on protein and nucleic acid force
fields, but people who are actually involved should improve on what I
wrote. Pay careful attention to the instructions about using cmake: try
to make sure that they are correct, complete, and make sense to those who
have never used cmake before.
Is anyone familiar with the MIC pemmd stuff? Section 19.7 of the manual
seems way out of date, and needs to be updated to cmake.
...thx...dac
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Received on Fri Apr 10 2020 - 09:30:02 PDT
