ERROR: Unknown pair style kim

[Alireza Khorshidi]

Hello KIM developers,

I guess I now have an open-kim version installed. At least I can run tests like this by simply 

$ printf "EAM_CubicNaturalSpline_Ercolessi_Adams_Al__MO_800509458712_000" | ./ex_test_Al_FCCcohesive_MI_OPBC

Moreover I have an installed LAMMPS on my ubuntu virtual machine, and I can do simple tests like

$ lammps-daily < in.lj

Now, I want to call open-kim from LAMMPS by running this command:

$ lammps-daily < in.kim

with the attached in.kim file (it is basically a copy of in.lj but the two lines changed to 

pair_style kim KIMvirial Three_Body_Stillinger_Weber_Si__MO_405512056662_003

pair_coeff * * Si

)

Running this command throws the error "ERROR: Unknown pair style kim (../force.cpp:262)

Last command: pair_style kim KIMvirial Three_Body_Stillinger_Weber_Si__MO_405512056662_003"

Please note that I have already installed this specific model in my Lammps src directory by

$ make lib-kim args="-n -a Three_Body_Stillinger_Weber_Si__MO_405512056662_003"

I appreciate your help how I should fix this error. Thanks!

Regards,

Alireza

[Alireza Khorshidi]

Oops! Forgot to attach. Here you go ...

[Ryan S. Elliott]

Hi Alireza,

It looks like you need to do the "make yes-kim" comand as part of the lammps
build.

http://lammps.sandia.gov/doc/Section_packages.html#kim

So, the lammps sequence for your situation (as I understand it) would be:

make lib-kim args="-p /path/to/installed/kim-api"

make yes-kim

make serial #(or make mpi, etc.)



Ryan

--
Ryan S. Elliott, Ph.D. and Associate Professor
Aerospace Engineering & Mechanics, University of Minnesota
(612) 624-2376 (626-1558 fax)
http://www.aem.umn.edu/~relliott/
download vCard <http://www.aem.umn.edu/~relliott/relliott.vcf>
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[Khorshidi, Alireza]

I have done that before. Just to make sure I repeated these three commands, but nothing changed and I still get the same error.

$ make lib-kim args="-p /usr/local/lib/"

$ make yes-kim

$ make serial

ERROR: Unknown pair style kim (../force.cpp:262)

Last command: pair_style kim KIMvirial Three_Body_Stillinger_Weber_Si__MO_405512056662_003

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[Daniel Karls]

Hi Alireza,

On Fri, May 11, 2018 at 8:32 PM, Khorshidi, Alireza <alireza_...@alumni.brown.edu> wrote:

I have done that before. Just to make sure I repeated these three commands, but nothing changed and I still get the same error.

$ make lib-kim args="-p /usr/local/lib/"

$ make yes-kim

$ make serial

ERROR: Unknown pair style kim (../force.cpp:262)

Last command: pair_style kim KIMvirial Three_Body_Stillinger_Weber_Si__MO_405512056662_003

From the examples given in the LAMMPS docs Ryan mentions, it looks like you need to use `make lib-kim args="-p /usr/local/lib/kim-api"` rather than just /usr/local/lib.

Dan

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Daniel S. Karls, Postdoctoral Associate

Aerospace Engineering & Mechanics
University of Minnesota
107 Akerman Hall, 110 Union St SE
Minneapolis, MN 55455
______________________________________

[Khorshidi, Alireza]

Thanks Ryan and Dan for the quick responses! Just replaced the find command with

$ make lib-kim args="-p /usr/local/lib/kim-api-v1/"

but did not work out!

Cheers,

Alireza

On Fri, May 11, 2018 at 11:37 PM, Daniel Karls <karl...@umn.edu> wrote:

Hi Alireza,

--

[Ryan S. Elliott]

Alireza,

The "ERROR: Unknown pair style kim (../force.cpp:262)" error is indicative of
the "make yes-kim" step having been missed. You need to get lammps to
recognize the "pair_style kim" command before we worry too much about the
actual connection to the kim-api library...

Ryan

[Alireza Khorshidi]

Thanks Ryan! I cannot see it working unfortunately. I attached the command lines and outputs of the terminal. 

Maybe it is a version issue either from open-kim or from lammps side? Has anyone tried this before for kim-api-v1.9.4 and lammps-8Mar18? I am installing it on a guest vagrant-ubuntu-trusty-64 on my host macOS high sierra.

Cheers,

Alireza

[Ryan S. Elliott]

Hi Alireza,

Ah, I think I see it now.

You are executing "lammps-daily" which is an old version (20 Apr 2018) that
must be on your path somewhere.

To execute the serial version you compiled, you would need to do this:

...
$ cd ../bench/
$ ../src/lmp_serial < in.kim


Cheers,


Ryan

--
Ryan S. Elliott, Ph.D. and Associate Professor
Aerospace Engineering & Mechanics, University of Minnesota
(612) 624-2376 (626-1558 fax)
http://www.aem.umn.edu/~relliott/
download vCard <http://www.aem.umn.edu/~relliott/relliott.vcf>
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[Khorshidi, Alireza]

Hi Ryan,

Yes! That was the trick. It works fine that way. Too bad I cannot understand what I am doing!

Thanks a lot Ryan,

Regards,

Alireza