Progress/Plan for optimizing NWChem to Xeon Phi Knights Landing?


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Gets Around
Because KNL is binary-compatible with Xeon processors in the Haswell/Broadwell generation, every feature should be functional, although I cannot remember if I have run the QA suite or not. I was able to build and run NWChem on the first attempt with pre-production hardware.

As Eric said, PNNL, LBNL and Intel are collaborating [1,2] on the optimization of NWChem, especially NWPW and TCE. If you need performance numbers for business purposes, please contact me privately (I work for Intel).

[1] https://software.intel.com/en-us/articles/ipcc-at-environmental-molecular-sciences-laborat...
[2] https://software.intel.com/en-us/articles/intel-parallel-computing-center-at-lawrence-berk...