Problems compiling bootcamp exercises (fixed?)


I'm going through the bootcamp in preparation for the KCC in Aachen. First, I want to congratulate the team (and everyone involved) for the nice work. Also the video tutorials are impressive and very helpful!

I ran into a problem when trying to compile the MiniMol package that is needed for the exercises. It seems that the MiniMol package is not compatible with the 1.1.0 version of the API. There were a few other compilation problems too. I think I could solve all of them, but it would be nice if someone could check if my suggestions below make sense.

1) Is it OK to make the following sort of changes in MiniMol.F90 to conform to the new API?

! call kim_api_model_compute_f(pkim,ier)
ier = kim_api_model_destroy_f(pkim)

2) After make these changes, another problem pops up in the linking. In the Makefile \(KIM\_API\_DIR\) needs to be replaced by (KIM_API_DIR)/.

3) One has to add a -lgortran argument to the linker line in the MiniMol makefile.

Note that I'm running this on Ubuntu 12.04. (gfortran 4,6.3)

Best Regards,



Well, it is not fixed apparently. When running the first example in the exercise (fcc-al-bulk), the output refers to errors in a kim.log file. The file kim.log contains these lines:

* Info (KIM_API_model::is_it_match): The following descriptor file line may not match with MiniMol's descriptor file.
Neigh_IterAccess flag none []

* Info (KIM_API_model::is_it_match): The following descriptor file line may not match with ex_model_Al_PF_ErcolessiAdams's descriptor file.
Neigh_BothAccess flag none []

* Error (KIM_API_model::is_it_match): units do not match:
Do not match ex_model_Al_PF_ErcolessiAdams and MiniMol

Does anyone know how to fix this?

Best Regards,


Hi Toon,

I have a version of minimol that works with v1.1. We'll be giving out the updated version at the KCC and posting it online soon. You caught some of the changes, but there are still a few details you would need to fix. I'll send you the updated file directly.