[gmx-developers] Running Gromacs Binaries on both KNLs and SKXs

[Kevin Chen]

Guys,

 

I’m trying to use the same Gromacs(V2016.3) binary on a HPC machine has both KNLs and SKXs. And all KNLs and SKXs nodes are sharing the same compilers, mpi stacks and file systems. The issues I’m running into is that Gromacs only allow one SIMD setting during the building process. So my question is what value should I pick for -DGMX_SIMD to get most of both CPU types, AVX_512, AVX_512_KNL or AVX2_256?

 

Thanks in advance!

 

Kevin 

 

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