One of the objectives in the design of the mrsimulator library is to enable fast NMR spectrum simulation. For this, we have put considerable effort into optimizing the library. The following benchmark shows the library’s performance in computing the solid-state NMR spectra from single-site spin systems for the shift and quadrupolar tensor interactions at static and MAS conditions.
The benchmarks were performed on a 2.3 GHz Quad-Core Intel Core i5 Laptop using 8
GB 2133 MHz LPDDR3 memory. For consistent benchmarking, 1000 single-site
spin systems were constructed, where the tensor parameters of the sites (
eta for the shielding tensor, and
eta for the quadrupolar
tensor) were randomly populated. The execution time for this setup was recorded,
and the process was repeated 70 times. The reported value is the mean and the
All calculations were performed using the default Simulator
config attribute values.