Compiling NWChem 6.8.1 on ARCHER using Intel


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Quote:Edoapra Apr 25th 10:39 am
ARMCI_NETWORK=MPI-TS will result in extremely poor performance on Archer. I would encourage you to follow the instructions in the nwchem github wiki to get ARMCI_NETWORK=MPI-PR to work


Thank you for letting me know this is the case. However, I am trying to link NWChem with ChemShell and that supposedly has a problem with MPI-PR.

I'll talk to the ChemShell developers and let them know.

Alex