SCF energy of the NWChem sample (H2O)

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Forum Vet

10:00:10 AM PDT - Tue, Jul 2nd 2019
You need a fix for OpenMPI 4.x that was not available when 6.8.1 was released. Here is how to get the fix cd $NWCHEM_TOP/src/tools rm -rf ga-5.6.5.tar.gz build install ga-5.6.5 wget https://github.com/edoapra/ga/releases/download/v5.6.5/ga-5.6.5.tar.gz make