about openmp

[shabnam8920]

Dear all,
I did not find any information on how I can have a parallel run with OpenMP. Can you guide me about this?
Thanks

[hdsassnick]

Hi @shabnam8920,

looking into the source code, adding something like "ThreadingType" : "ThreadPool", "NumberOfThreads" : 4, to the simulation.json file seems to do the job.

I couldn't find any documentation in the manual on it, maybe one of the developers could add more information on it.

[dubbelda]

That's work in progress. It just doing the framework-molecule energy computation using threads, which might speed up the simulation but only for really large systems.