From NWChem
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Posts 18
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| 11:36:03 AM PDT - Sun, Jul 17th 2016 |
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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
------------------------------------------------------------------------
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 http://www.nwchem-sw.org/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
--------------------------------------------------------------------------
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.
--------------------------------------------------------------------------
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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Edited On 11:36:44 AM PDT - Sun, Jul 17th 2016 by LonelySpooky
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Henrique C. S. Junior
Inorganic Chemist - UFRRJ - Rio de Janeiro
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 9
Posts 1570
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| 6:26:36 PM PDT - Mon, Jul 18th 2016 |
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Henrique
I have generated a couple of patches to address this issue.
You can find them at the usual location for the 6.6 patches, or you can download them from the following URLs
http://www.nwchem-sw.org/download.php?f=Txs_gcc6.patch.gz
http://www.nwchem-sw.org/download.php?f=Gcc6_optfix.patch.gz
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Clicked A Few Times
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| 6:54:43 AM PDT - Tue, Jul 19th 2016 |
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Thank you so much for taking care of this, Dr. Apra.
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