Dear KIM users and developers,
I am new to openKim.
I have seen Lennard Jones potentials for all the elements in the periodic table in your database.
And now, it seems that they are not anymore present. Is that correct?
How to get them and their relative tests and results?
Best regards,
Kirou Sankaran
Researcher at imec, Belgium
Hi Kirou,
That's correct. We removed the following Models from our repository:
- LennardJones612_Universal__MO_826355984548_000
- LennardJones612_Universal__MO_826355984548_001
- LennardJones612_UniversalShifted__MO_959249795837_000
- LennardJones612_UniversalShifted__MO_959249795837_001
The reason they were removed is that they were creating a computational
burden and we weren't seeing a great deal of user activity around them.
For example, the SpeciesSupportedAsStated
<https://openkim.org/cite/VC_651200051721_000> and DimerContinuityC1
<https://openkim.org/cite/VC_303890932454_001> Verification Checks each
took many hours to run with these Models and produced Test Results
comprising gigabytes of data. Furthermore, visiting the web page for any
of these Models would choke one's browser because of the large number of
in-page visualizers and results displayed. The Model Driver corresponding
to these, LennardJones612__MD_414112407348_001
<https://openkim.org/cite/MD_414112407348_001>, is still online but we
don't currently have any Models for it. However, we'd be happy to make
these Models available in one form or another. Can I ask what your
specific use case is so I can determine the best path forward?
Thanks for your interest!
Dan
Hi Daniel,
Thank you for your quick answer.
Although they are LJ potentials, I have used in my simple models (2 different metals interfaces).
I found out they are no more in openKIM website when I wanted to check again the test results from the models.
Is it possible to access them in any another way?
Thank you and best regards,
Kirou SANKARAN
imec, Belgium
Hi again Kirou,
Apologies for the long silence. After discussing this in our group, we
decided that KIM will try to support these types of Models as long as they
remain small in number. Furthermore, upon looking into this, a bug was
discovered in the driver for these specific Models
(LennardJones612__MD_414112407348_001). In response, we created a new
version of the driver with this bug fixed and, based on computational
expenses, decided we would create a new version of one of these Models
rather than both. This Model,
LennardJones612_UniversalShifted__MO_959249795837_002
<https://openkim.org/cite/MO_959249795837_002>, is now online along with
all of its results and errors. The old Models have been placed back on the
site but results and errors for them were not calculated.
Now, there two caveats to note regarding the new Model. First, notice that
there are several "N/A" grades in the verification dashboard. Our
Verification Checks which perform a number of calculations which scales
combinatorially with the number of species a Model supports will simply
abort and render a grade of "N/A" when a maximum threshold of supported
species is exceeded. Second, loading all of the visualizers on the web
page for this Model ends up choking one's browser, and so are temporarily
disabled. We're working on a way to access the visualizers for an
individual species right now.
Let me know if you have any questions,
Dan