This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• gradients_short.tar.gz: This archive contains the original CP2K input and output files to evaluate the scaling behavior of the implementation employing the blocking communication algorithm for the density matrices. Beware that the calculations were run during the pilot phase of LUMI, hence are probably not reproducable on this machine anymore.
• benzene_short.tar.gz: This archive contains the original CP2K input and output files to determine the cohesive and energies and the relative energies of two benzene polymorphs.
• Convergence_quadrature_points.tar.gz: This archive contains the original CP2K input and output files of illustrative systems to check the convergence with respect to the number of quadrature points.
• gradients_nonblocking.tar.gz: This archive contains the original CP2K input and output files to evaluate the parallel performance of the nonblocking algorithm for the calculation of the density matrix. Beware that the calculations were run during the pilot phase of LUMI, hence are probably not reproducable on this machine anymore.