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Multiplication of two sparse matrices is a key operation in the simulation ofthe electronic structure of systems containing thousands of atoms andelectrons. The highly optimized sparse linear algebra library DBCSR(Distributed Block Compressed Sparse Row) has been specifically designed toefficiently perform such sparse matrix-matrix multiplications. This library isthe basic building block for linear scaling electronic structure theory and lowscaling correlated methods in CP2K. It is parallelized using MPI and OpenMP,and can exploit GPU accelerators by means of CUDA. We describe a performancecomparison of DBCSR on systems with Intel Xeon Phi Knights Landing (KNL)processors, with respect to systems with Intel Xeon CPUs (including systemswith GPUs). We find that the DBCSR on Cray XC40 KNL-based systems is 11%-14%slower than on a hybrid Cray XC50 with Nvidia P100 cards, at the same number ofnodes. When compared to a Cray XC40 system equipped with dual-socket Intel XeonCPUs, the KNL is up to 24% faster.

Porting of the DBCSR library for Sparse Matrix-Matrix Multiplications to Intel Xeon Phi systems