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| 2:49:22 PM PDT - Tue, Apr 24th 2012 |
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Update, start --> restart
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UPDATE: I changed the "start" directive to "restart" (I didn't think this was needed for the QMMM module, but perhaps that's only relevant to geometry optimizations and SCF), and things seem to proceed OK, then I see the error
forrtl: severe (104): incorrect STATUS= specifier value for connected file,
unit 69, file /scratch/chchang/8Puke_4SbnDuCSwE/perm/8Puke_4SbnDuCSwE.fdrst
The file in question is present before the calculation starts, but disappears, so perhaps there is a STATUS being set to NEW, when it should be OLD? What NWChem source file would contain the reading of a numerical Hessian restart file for QMMM?
nwchem 6.0, compiled with Intel 11.1-064.
Thanks,
Chris
--Cchang Apr 24th 2:48 pm Local Time
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