Is there a need for KIM API support on Windows via Cygwin

Dear LAMMPS Community,

As you may know, the OpenKIM (https://openkim.org) project is an effort to define and create an online repository of interatomic Models. It aims to be an online resource for standardized testing and long-term warehousing of interatomic models and data. This includes the development of application programming interface (the KIM API) standards for coupling atomistic simulation codes and interatomic potential subroutines.

LAMMPS already supports the KIM API and there is an extensive list of models available at https://openkim.org. The KIM API currently works on unix, linux, and OS X systems. However, it does not fully support Windows systems.

I'm writing this message to gauge the desire from the LAMMPS community to use LAMMPS and the KIM API on the Windows platform. In particular using LAMMPS with the KIM API within the Cygwin environment.

If this is something that would be important to you, the KIM API development team and I would appreciate a message posted to the following thread on our [email protected] email list:

https://groups.google.com/d/msg/openkim/aYEVf6OCzls/1Dj9ctIIIVAJ

Or, you can also reply to this thread.

Thanks, in advance, for any feedback you would like to provide.

Sincerely,

Ryan Elliott

dear ryan,

i am answering here on the LAMMPS list, because my comments to your
inquiry are LAMMPS specific and not primarily related to the API
itself.

- if you want to reach serious windows programmers, you should aim for
compatibility with VC++, not cygwin.

- the precompiled LAMMPS binaries provided on rpm.lammps.org - and
which are by now likely the most popular way to use LAMMPS on windows
- are built with MinGW64, which seems more up-to-date and produces
faster executables.

- the majority of people who use LAMMPS on windows, use precompiled
binaries, but the precompiled binaries currently cannot contain
OpenKIM support due to the incompatibility of the OpenKIM license with
the GPLv2 attached to LAMMPS

cheers,
     axel.

Hi Axel,

Thanks that is very helpful info.

Are there any statistics to indicate what proportion of LAMMPS users are employing the Windows binaries?

Thanks,

Ryan

Hi Axel,

Thanks that is very helpful info.

Are there any statistics to indicate what proportion of LAMMPS users are
employing the Windows binaries?

no. that is impossible to do.

i am tracking some simple download statistics for rpms and installer
packages, but those are not overly reliable, because there are some
webcrawler network specializing in "windows" files that mess up the
access statistics.

also, there are multiple ways how you access and install LAMMPS:
- download source tar file and/or patches from sandia
- download/update sources from svn or git repository at git.lammps.org
- download/update sources from secondary mirrors at github or bitbucket
- download precompiled ubuntu package from launchpad
- download precompiled RHEL/CentOS/Fedora/SuSE rpm package from rpm.lammps.org
- download "old" windows standalone binaries from sandia
- download windows installer packages from rpm.lammps.org
- and so on...

also, we cannot know whether a windows user will update his windows
installer as often as a linux user. most likely not, since it is more
manual work. with linux you can simply run a command to install
available updates (or click on them).

on rpm.lammps.org i keep statistics based on unique IP numbers summed
up over a 4 week period (which means that any campus that uses a
global transpared web proxy or content firewall may appear as a single
IP number) and those indicate (with about 30% variation)

about 600 sites regularly check for RPM updates and about 75% of them
regularly update their LAMMPS RPMs.
on top of that we have about 200-300 authentic 32-bit windows package
downloads and 2-3x as many 64-bit windows package downloads. in this 4
week period. numbers are slowly but steadily climbing over the years.

HTH,
    axel.