Fast calculation of DNMR spectra on CUDA-enabled graphics card |
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| Authors: | Szalay Zsófia Rohonczy János |
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| Institution: | Department of Inorganic Chemistry, Institute of Chemistry, E?tv?s Loránd University, H‐1518 Budapest 112. Pf: 32, Hungary |
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| Abstract: | During the past few years, general-purpose graphics processing units (GPGPUs) have become rather popular in the high performance computing community. In this study, we present an implementation of the simulation of dynamic nuclear magnetic resonance (DNMR) spectra. The algorithm is based on the kinetic Monte Carlo method and therefore can benefit from the multithreaded architecture of the GPGPU. By careful optimization of the algorithm a 30-100-fold speed increase could be achieved. |
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| Keywords: | GPGPU CUDA dynamic NMR total lineshape analysis spectrum simulation kinetic Monte Carlo ProMoCS |
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