Open Kim’s Modal with DL POLY

OpenKIM
1

Hi,
I am a new user of DL POLY with OPEN-KIMS potential models. I have installed int-kim-api to the DL POLY package. In running simulation it seems that our DL POLY access the potential models which I have installed by using command "“kim-api-collections-management install user SNAP_ChenDengTran_2017_Mo__MO_698578166685_000"”. During running the simulation, I did not get any error however my structure becomes distorted just in few Pico-seconds. When I used the same structure for relaxation with other potentials available in side DL POLY it seems fine and structure relax without any distortion. I have tried different systems and potentials (KIMS Models) but get the same result (structure becomes distorted/amorphous). Could you please guide me regarding this issue. For guidance, below is the FIELD file used in DL POLY for describing Open KIMS potential models. Is there any way to check whether DL POLY accessing all the parameters of the potential or not during running the file.

FIELD

Gold EAM POTENTIAL
units ev
molecular types 1
Gold
nummols 28206
atoms 1
Au 196.96 0.0 1
finish
kim_init EAM_Dynamo_Olsson_2010_Au__MO_228280943430_000
kim_interactions Au
close

Another error I often get during running the KIMS potential in DL POLY is given below.

OUTPUT file
"“KIM error: kim_energy_and_forces, kim_compute, returned an error. line: 963 file: kim.F90 DL_POLY_4 terminated due to error 0"”

kims.log file

“” 2023-10-12:16:40:45CEST * 0 * error * 0x55e127f4bcf0 * EAM_Implementation.hpp:474 * Particle has density value outside of embedding function interpolation domain, 2023-10-12:16:40:45CEST * 1 * error * 0x55e127f4bcf0 * KIM_ModelImplementation.cpp:2627 * Model supplied Compute() routine returned error.“”

If you any any idea how to handle the above errors/problems. Please guide me.
Thanks for considering my request.

2

Hi Salman,

I have unfortunately not gotten around to learning to use DL_POLY yet, so I am tagging some other current and former members of the KIM team that may know more. It’s on my to-do list to learn to use this software, but I can’t expect your research project to wait for me! It may also be a good idea to ask in the DL_POLY forum here on matsci.org.
@relliott @yafshar @karl0100
–ilia

3

Hi Ilia Nikiforov,
Thanks for your help and refer my request to relevant persons.

4

Hi Salman,

The message from the kim.log indicates that the atomistic configuration you are trying to evaluate has at least one atom which has an EAM density that is too large/small (I would guess too large). The EAM potential is undefined for such situations and the KIM EAM model thus exits with this error. So, your atomic configuration may have atoms that are too close together for this model. I think if you experiment with configuration you are using it can work OK.

I hope that is helpful information.

Best,
Ryan