From NWChem
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| 4:58:33 AM PDT - Fri, Aug 10th 2012 |
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Edo,
The dft optimize failed error still exists using the newly-compiled NWChem 6.1.1. The job is run on 32 cores. The last lines of the output are:
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.15973 -0.00001
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.19157 | 1.15973
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
------------------------------------------------------------------------
dft optimize failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
28: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching
convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
0:0:dft optimize failed:: 0
Application 2581875 exit codes: 134
Application 2581875 resources: utime ~42s, stime ~32s
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