[DFTB-Plus-User] Parallelization performance of v. 18.1

[Andersen, Mie]

Dear DFTB+ users,


I am interested in calculating large systems and therefore did some tests on the parallelization performance of DFTB+ (details are given below). What I would like to know is if the results I am getting (see attached plot) is the expected performance, and if not, what I can do to improve on it?


Compilation details:

I compiled the latest v. 18.1 release using:

- the 2017 version of Intel MPI

- the Math Kernel Libraries (MKL) containing BLACS, LAPACK and ScaLAPACK (v. 11.3)


Test system details:

- 1600 Cu atoms in 2D periodic cell

- Gamma point k-point sampling

(I attach also the input files as well as the output file for the calculation on 84 cores)


Hardware details:

- 28-way Haswell-based nodes and FDR14 Infiniband interconnect


Thanks in advance and best regards,

Mie

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