Hi everyone:
It's time to start testing the release candidates for the upcoming Amber
release. You can get the tarballs this way:
wget
https://ambermd.org/downloads/AmberTools22.14mar22.tar.bz2
wget
https://ambermd.org/downloads/Amber22.14mar22.tar.bz2
Extracting both (or just AmberTools) will create an amber22_src folder.
Go to amber22_src/build, possibly edit run_cmake, and continue.
Report results here:
https://ambermd.org/pmwiki/pmwiki.php/Main/Amber22Test
(Edit password is "pakrules")
See the instructions there before starting your tests. Some notes:
1. Remember that users get the tarballs, and nothing from gitlab. For RC1,
we are mainly interested in getting an overview of what problems there are
with pretty "vanilla" installs -- add CUDA, MPI, QUICK etc., but don't make
many other edits; those can be tested later.
Use the standard Makefile targets in $AMBERHOME for testing: test.serial,
test.parallel, test.cuda.serial, test.cuda.parallel.
2. We really need testing on the following platforms:
a. More recent GPUs: V100, RTX, A100. In particular, I am seeing
some very troubling GB errors on a V100; is it just me?
b. OSX of all flavors, since Jenkins no longer tests OSX. Needed
especially are OSX 11 and 12 (Big Sur and Monterey), with both
Intel and M1 chips. My experience is that you should expect
python-related problems on OSX.
c. Parallel tests with various MPI stacks. If you can, stick to
MPI installed via apt or yum for now.
d. Intel compilers, but please only use the "oneapi" stuff available
at
https://www.intel.com/content/www/us/en/developer/tools/oneapi/toolkits.html#gs.tsvg0x
There is not much point in using any Intel versions before 2020.
(Note that the oneapi stuff is free and easy to install -- you will
need the Base and HPC toolkits. Bonus is getting a python that
has everything Amber seems to need.)
....thanks!....dac
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Tue Mar 15 2022 - 06:30:02 PDT
