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MM: Fachverband Metall- und Materialphysik
MM 19: Poster Session
MM 19.6: Poster
Dienstag, 10. März 2026, 18:00–20:00, P5
OpenCPMD: Plane-wave-based ab initio molecular dynamics code for large-scale HPC facilities — Tobias Klöffel1,2, Christian L. Ritterhoff1, Sagarmoy Mandal1,2,3, Ritama Kar3, Nisanth N. Nair3, and •Bernd Meyer1,2 — 1ICMM/CCC, FAU Erlangen-Nürnberg — 2National High Performance Computing Center, FAU Erlangen-Nürnberg — 3Department of Chemistry, Indian Institute of Technology Kanpur (IITK), India
We present our recent advances in enabling fast and scalable ab initio molecular dynamics simulations on massively parallel HPC architectures with OpenCPMD (www.cpmd.org), an open source, plane-wave-based DFT code [1]. Code changes include new algorithms for hybrid functionals (localization of the orbitals, factorization of the Fock operator, multiple time-stepping [2]), revision of data distribution and communication patterns to reduce inter-node communication, introduction of overlapping computation and communication, partitioning the workload by auto-tuning algorithms, and porting to GPUs. The enhanced performance and scalability of the code is demonstrated on simulations of liquid water with up to 2048 molecules in the unit cell. We show that simulations with many hundred of water molecules for several 100 ps can be done now routinely within a few days, allowing systematic free energy calculations of chemical processes in liquids.
[1] T. Klöffel, G. Mathias, B. Meyer, Comput. Phys. Commun. 260 (2021) 107745
[2] R. Kar, S. Mandal, V. Thakkur, B. Meyer, N.N. Nair, J. Chem. Theory Comput. 19 (2023), 8351–8364
Keywords: Car-Parrinello molecular dynamics (CPMD); hybrid functionals; fast Fourier transform (FFT); high performance computing (HPC)