URL: http://www.nwchem-sw.org/

Categories: application, open-source

Chemistry; NWChem is an ab initio computational chemistry software package which also includes quantum chemical and molecular dynamics functionality.

From a talk in the KNL workshop at ISC2017, the following characteristics of NWChem were highlighted:

- Heavy on FFT & DGEMM (tall and skinny matrices)
- Strong scaling is Key
- Difficult 3D FFT that scales to 2K nodes
- 3D FFT: 1D FFT + rotate cube + 1D FFT + rotate cube + 1D FFT
- Asynchronous MPI (overlap comp, comm) + threading for 1D FFTs
- MKL deem perf or Tall and Skinny matrix is bad, they do threading themselves and use single threaded MKL dgemm
- One MPI per node and then OpenMP