Hi everyone:
The release candidate tarballs can be found here:
ambermd.org/downloads/AmberTools20.RC1.tar.bz2
ambermd.org/downloads/Amber20.RC1.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
amber20_src/doc/Amber20.pdf file, and follow the instructions there.
[Aside: I seem to need to use -DCOMPILER=CLANG -DBLA_VENDOR=Apple on
MacOSX; not sure yet what other combinations might work or not work.]
You can report errors here:
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 Amber20.pdf file, and look for things that can
be improved. There are some big holes there. 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.
...thx...dac
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Received on Fri Apr 03 2020 - 19:30:01 PDT
