A new CUDA improved and optimised version announcement of the quantum dissipative dynamics package
Heraud J, Vincendon M, Reinhard PG, Suraud E, Dinh PM (2025)
Publication Language: English
Publication Type: Journal article
Publication year: 2025
Journal
Book Volume: 314
Article Number: 109677
DOI: 10.1016/j.cpc.2025.109677
Abstract
The third release of the Quantum Dissipative Dynamics (QDD) package follows the second release [P. M. Dinh, et al., Comp. Phys. Comm. 295 (2024) 108947] in which the focus was mainly made on the optimization of the electronic dynamics, in particular with a CUDA fortran coding to allow the use of a GPU. In this new release, we pursued the exportation of other parts of QDD on CUDA-capable GPUs, as the ionic motion, the coupling of the electrons with a laser field and/or with the ions (via pseudopotentials), and all electronic observables, including the involved photo-electron spectra, energy- and/or angle-resolved. Several specific CUDA optimisations have also been implemented, to improve the performance and the memory usage while keeping the accuracy of the results. NEW VERSION PROGRAM SUMMARY: Program Title: QDD CPC Library link to program files: https://doi.org/10.17632/2fg47zm4mz.1 Licensing provisions: GPLv3 Programming language: Fortran 90, CudaFortran Journal reference of previous version: P. M. Dinh, et al., Comp. Phys. Comm. 295 (2024) 108947 Does the new version supersede the previous version?: No Reasons for the new version: The QDD package was not fully ported on a CUDA-capable GPU in the second release. Summary of revisions: The changes in QDD are twofold. One concerns the exportation on the GPU of the computation of the ionic motion and of the computation to all observables (electronic and ionic), and some changes at the side of the calculation of the pseudopotentials. A major numerical improvement has been therefore achieved 85% of speedup. The second change consists in some pure CUDA optimization with a more modest speedup: some %, depending on the type of GPU. See Supplementary Material for more details. Nature of problem: Possible numerical optimizations were to be tested, at the side of the ionic motion, the coupling of the quantal electrons with external field (ions, laser), but also at the level of pure GPU usage. Solution method: This new version completes the exportation to a GPU by a CUDA coding of the ionic motion, the coupling of the quantal electrons with external fields (ions, laser field) and all electronic observables. Additional comments including restrictions and unusual features: The overall speedup can strongly depend on the type of GPU available (from an HPC centre or a workstation).
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France (FR)How to cite
APA:
Heraud, J., Vincendon, M., Reinhard, P.-G., Suraud, E., & Dinh, P.M. (2025). A new CUDA improved and optimised version announcement of the quantum dissipative dynamics package. Computer Physics Communications, 314. https://doi.org/10.1016/j.cpc.2025.109677
MLA:
Heraud, Jordan, et al. "A new CUDA improved and optimised version announcement of the quantum dissipative dynamics package." Computer Physics Communications 314 (2025).
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