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O: Fachverband Oberflächenphysik

O 23: Solid-Liquid Interfaces II: Electrode Surfaces

O 23.8: Vortrag

Dienstag, 2. April 2019, 12:30–12:45, H5

Boosting the Scalability of Car-Parrinello Molecular Dynamics for Large-Scale Simulations of Solid-Liquid Interfaces — •Tobias Klöffel¹, Pawel Rodziewicz², Gerald Mathias³, and Bernd Meyer¹ — ¹Interdisciplinary Center for Molecular Materials and Computer-Chemistry-Center, FAU Erlangen-Nürnberg — ²Department of Chemistry, Jan Kochanowski University, Kielce, Poland — ³Leibnitz Supercomputing Centre (LRZ), Garching

We present our recent optimizations of the ultra-soft pseudo-potential (USPP) code path of the ab inito Car-Parrinello molecular dynamics program CPMD (www.cpmd.org). All relevant USPP routines have been revised to fully support hybrid MPI+OpenMP parallelization. For two time-critical routines, namely the multiple distributed 3d FFTs of the electronic states and a key distributed matrix-matrix multiplication, we have implemented hybrid parallel algorithms with overlapping computation and communication. The achievements in performance and scalability are demonstrated on simulations of liquid water with 128 and up to 2048 molecules. Performance evaluation shows gains of up to one order of magnitude and around 50% peak performance on the node level. The improved CPMD code has been applied to sample the free energy landscape for a hydrolysis reaction in explicit liquid water on a ZnO surface as catalyst. The unit cell contained 735 atoms and 3332 electrons. A 50 ps trajectory required about 10 days on 18 SuperMUC2 compute nodes.