Dear NWChem forum/Developers, since the release of the new Fedora 24, NWChem that is a very well maintained package stopped working.
The compilation process shows no evident signs of problems, but all jobs are leading to the same error (for example, a methane geom. opt):
Sum of atomic energies: -1716.76316504
Renormalizing density from 86.00 to 84
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spcart_bra2etran: nbf_xj.ne.nbf_sj (xj-sj) = 5
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current input line :
43: task DFT optimize
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This error has not yet been assigned to a category
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For more information see the NWChem manual at https://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section: No section for this category
0:spcart_bra2etran: nbf_xj.ne.nbf_sj (xj-sj) =:Received an Error in Communication
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MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode 5.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
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For NWChem to work on Fedora again we're in need of help to understand and tacke this error.
A ticket regarding this issue with discussion and logfiles is available at: https://bugzilla.redhat.com/show_bug.cgi?id=1356735
Any help is much appreciated.
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