Performance benchmark

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.

(Left) The number of single-site spin systems computer per seconds. (Right) The execution time (in ms) in computing spectrum from a single-site spin system.

Benchmark specs

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 was repeated 70 times. The reported value is the mean and the standard deviation.

All calculations were performed using the default Simulator config attribute values.

Benchmark for the previous versions

(Left) The number of single-site spin systems computer per seconds. (Right) The execution time (in ms) in computing spectrum from a single-site spin system.