High-Performance Computing: GPU Instantiation

[janvandermeulen]

When trying to assign a device like cuda:2 to a UPETCalculator this crashes as in the MetatomicCalculator it matches on the capabilities of the model which I think are cuda or cpu.

I think this should be fixed if the specific device e.g. cuda:2 is added to the model capabilites, if the UPETCalculator is instantiated with this GPU. (and then the normal checks can still be performed whether a GPU exists etc...).

For now, I just instantiate a model on the CPU and then manually move the components to the required GPU, but fixing this should make it easier for end-users.

[abmazitov]

Very well spotted @janvandermeulen , thank you a lot! We are investigating the error right now, I will keep you updated.