One of the objectives in the design of the
mrsimulator library is to enable
fast NMR spectrum simulation.
For this, we have put a considerable effort into the optimization of the library.
The following benchmark shows the performance of the library 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 (zeta and eta for the shielding tensor, and Cq and eta for the quadrupolar tensor) were randomly populated. The execution time for this setup was recorded. and the process repeated 70 times. The reported value is the mean and the standard deviation.
All calculations were performed using the default Simulator
config attribute values.