Hi,
We have compiled nwchem on a linux cluster with an intel compiler and sandy-bridge cpu architecture. The instructions from the intel library were followed and everything links and complies.
The PSPW part of the code runs satisfactorily but when we attempt benchmark runs using gaussian orbitals we encounter errors similar to the following.
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -75.36108718
ga_orthog: hard zero 1
This error has not yet been assigned to a category
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
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0:ga_orthog: hard zero:Received an Error in Communication
application called MPI_Abort(comm=0x84000000, 1) - process 0
Fri Jun 14 14:59:52 BST 2013
These errors occur on jobs that previously ran without incident, including some example inputs presented on the nwchem website. Any help with this problem would be appreciated.
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