Problem building NWChem version 6.5 on IB cluster with MKL & IntelMPI


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Quote:Edoapra May 21st 11:28 am
If you do not want -xhost to be used, please compile by using the command

make FC=ifort FOPTIMIZE=-O3


Even better is to use FPOTIMIZE="-O3 -axAVX + any other options" as that will use SSE and AVX where present. AVX2 can also be used if required in a similar way.