I came across this article:
https://www.nas.nasa.gov/hecc/support/kb/cascade-lake-processors_579.html#:~:text=Cascade%20Lake%20also%20introduces%20in,floating%2Dpoint%20operations%20per%20cycle
"In addition to the instruction sets SSE, SSE2, SSE3, Supplemental SSE3, SSE4.1, SSE4.2, AVX, AVX2, AVX-512, and AVX512[F,CD,BW,DQ,VL], which are available in its Skylake predecessor, Cascade Lake also includes the new AVX-512 Vector Neural Network Instructions (VNNI), which provide significant, more efficient deep-learning inference acceleration. Cascade Lake also introduces in-hardware mitigations for the Spectre and Meltdown security flaws.

With 512-bit floating-point vector registers and two floating-point functional units, each capable of Fused Multiply-Add (FMA), a Cascade Lake core can deliver 32 double-precision floating-point operations per cycle.

Use the Intel compiler flag -xCORE-AVX512 for Skylake and Cascade Lake-SP specific optimizations. The optimization flag -qopt-zmm-usage=high -xCORE-AVX512 may benefit floating-point heavy applications running on Skylake and Cascade Lake.

Tip: If you want a single executable that will run on any of the Aitken, Electra, Pleiades and Merope processor types, with suitable optimization to be determined at run time, you can compile your application using the option -O3 -ipo -axCORE-AVX512,CORE-AVX2,AVX -xSSE4.2."

Note that 32 DP FLOPs per cycle is double what we've had.
If you want to compile for AVX-512 VNNI I'll be glad to test it.

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As an aside, do QuChem WUs use more integer operations or floating point ???

I guess that most of the operations are floating point (FMAD, ADD, MUL) with vector (size <=256 bits, determined at runtime probably). I have neither Intel Compiler either the time to start such a project.

But, I'm pretty sure that if a volunteer compile a new version of nwchem for himself and modify local configurations files in quchempedia directory, he can manage to test such things.

I have neither Intel Compiler either the time to start such a project.
But, I'm pretty sure that if a volunteer compile a new version of nwchem for himself and modify local configurations files in quchempedia directory, he can manage to test such things.

Sometimes that happens, e.g. http://asteroidsathome.net/boinc/ had someone compile it for CUDA 10.2.

If that was something I had or knew how to do I'd gladly give it a try. Looks like those compilers are expensive.

So would your WUs run faster if they were compiled for high end CPUs?

Are the sources available somewhere? Github?

Are the sources available somewhere? Github?

Doctor Google suggests: https://github.com/bharismendy/QuChemPedIA

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Are the sources available somewhere? Github?

Doctor Google suggests: https://github.com/bharismendy/QuChemPedIA

NO, that's a side project (results visualization for the community).

The code of the executable for the applciation, is NWChem : https://nwchemgit.github.io/Compiling-NWChem.html

Thanks. I sure hope someone compiles this for Linux Mint 20 (Ubuntu) and I'll be glad to test it.

A free compiler may be available:
https://software.intel.com/content/www/us/en/develop/tools/parallel-studio-xe/choose-download/open-source-contributor.html