More details to come. For example, see last year Benchmarking page here.


NWChem (website) is a widely used open-source computational chemistry software package, written primarily in Fortran. It supports scalable parallel implementations of atomic orbital and plane-wave density-function theory, many-body methods from Moller-Plesset perturbation theory to coupled-cluster with quadruple excitations, and a number of methods for computing multiscale methods and molecular and macroscropic properties. It is used on computers from Apple M1 laptops to the largest supercomputers, supporting multicore CPUs and GPUs with OpenMP and other programming models. NWChem uses MPI for parallelism, usually hidden by the Global Arrays programming model, which uses one-sided communication to support a data-centric abstraction of multidimensional arrays across shared and distributed memory protocols. NWChem was created by Pacific Northwest National Laboratory in the 1990s, and has been under continuous development by a team based on national laboratories, universities, and industry for 25 years. NWChem has been cited thousands of times and was a finalist for the Gordon Bell Prize in 2009.

More info to come.