HOWTO: compiling nwchem-6.5 beta on Ubuntu 14.04 x86-64

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Quote:Mernst Aug 28th 11:00 pm

export FOPTIMIZE="-O3 -march=native -mtune=native -msse -msse2 -msse3 -mssse3 -msse4 -msse4.1 -msse4.2 -funroll-loops -fprefetch-loop-arrays -fvariable-expansion-in-unroller -ffast-math -mfpmath=sse"
export COPTIMIZE="-O3 -march=native -mtune=native -msse -msse2 -msse3 -mssse3 -msse4 -msse4.1 -msse4.2 -funroll-loops -ffast-math -mfpmath=sse"

I strongly discourage modifying the values of the FOPTIMIZE and COPTIMIZE variables.
The reason is that the default values for FOPTIMIZE and COPTIMIZE have been tested by the NWChem developers (using the internal QA suites, among others), while any modification might produce incorrect results.

Cheers, Edo

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