[DFTB-Plus-User] OpenMP Performance

Ben Hourahine benjamin.hourahine at strath.ac.uk
Thu May 9 17:19:02 CEST 2019

Hello Vahid,

was the BLAS library that you linked against serial or thread parallel?
Your timing information suggests it either a serial version or that the
number of openMP threads is set to be 1.



On 09/05/2019 15:13, Vahid Danesh wrote:
> Hi
> I want to figure out which parts of the solution steps in dftb+ will
> be solved via openmp parallelism. I am dealing with a geometry
> optimization problem corresponding to a big cluster of silicon atoms
> (2000 atoms). But, most fraction of the solution time is being
> performed on a single core (I have found out this by monitoring cpu's
> cores performance via htop).
> Now, I want to know whether the nature of the problem necessitates
> most steps of the solution being performed on a single core, or there
> are some mistakes with my dftb+ set-up? (I should be mentioned that I
> compiled the code without mpi parallelism)
> Finally, I appreciate if let me know which of the following steps in
> dftb+ will be performed in parallel: 1) force calculation 2) SCC
> calculation 3) Driving atoms
> BestsĀ 
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