[DFTB-Plus-User] help on OpenMP Performance

Vahid Danesh vahidanesh at gmail.com
Fri May 10 12:49:53 CEST 2019


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

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