Set KIM pointer appropriately for Energy

[yafshar]

Summary

• enhancement

There are cases in lammps where eflag_global=0, while KIM-API would always set the global compute-energy-flag to true. This setting is due to the way that the pointer is passed to the KIM.

if (KIM_SupportStatus_NotEqual(kim_model_support_for_energy, KIM_SUPPORT_STATUS_notSupported)) kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(pargs, KIM_COMPUTE_ARGUMENT_NAME_partialEnergy, &(eng_vdwl));

Here eng_vdwl is a double variable, and it's reference to KIM is never NULL. It causes extra computation of energy in model drivers in KIM.

Author(s)

Yaser Afshar | Research Associate
Aerospace Engineering & Mechanics | University of Minnesota
Address: 100 Union St SE, Shepherd Labs 301,
Minneapolis, MN 55455, United States

Licensing

By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

Backward Compatibility

The pull request will not break backward compatibility for inputs

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[ellio167]

@yafshar I think you need to handle the case where the KIM Model has the partialEnergy argument as required (i.e., a non-null pointer must be set). Currently, it seems to assume the model has partialEnergy as optional.

[yafshar]

@ellio167 Fixed it.