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.
Gold EAM POTENTIAL
molecular types 1
Au 196.96 0.0 1
Another error I often get during running the KIMS potential in DL POLY is given below.
"“KIM error: kim_energy_and_forces, kim_compute, returned an error. line: 963 file: kim.F90 DL_POLY_4 terminated due to error 0"”
“” 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.