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O: Fachverband Oberflächenphysik
O 45: Solid-Liquid Interfaces II: Reactions and Electrochemistry
O 45.2: Vortrag
Dienstag, 17. März 2020, 10:45–11:00, WIL C107
CPMD Performance Optimization for Large-Scale Simulations of Vibrational Spectra at Solid-Liquid Interfaces — •Tobias Klöffel1,2, Paul Schwarz1, Gerald Mathias3, and Bernd Meyer1 — 1ICMM and CCC, FAU Erlangen-Nürnberg — 2HPC Group at RRZE, FAU Erlangen-Nürnberg — 3LRZ, Garching
We present our recent optimizations of the ultra-soft pseudo-potential (USPP) code path of the ab initio 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. Our latest improvements include autotuning of overlapping computation and communication, communication avoiding, and node level MPI+MPI shared memory parallelization to fully exploit the powerful compute capabilities of SuperMUC-NG 48 core nodes. The achievements in performance and scalability are demonstrated on simulations of liquid water with 256 and up to 2048 molecules. With the improved CPMD code we were able to study the structural evolution of water on ZnO for increasing water coverage from the monolayer to thick water films by providing fingerprints of anharmonic vibrational spectra. Altogether, we performed 1 ns of ab initio simulations for systems with up to 368 atoms.
[1] X. Yu, P. Schwarz, A. Nefedov, B. Meyer, Y. Wang, Ch. Wöll,
Angew. Chem. Int. Ed. 58 (2019) 17751.