Hi Gustavo
It happens right at the beginning of the MD.
The update to Amber14 make sense, I suspected some kind of problem with the
files for P or Mg
Kid regards
Emilio Lence
Dr. Emilio Lence Quintana
Organic Chemistry Department-CIQUS
University of Santiago de Compostela
15782 Santiago de Compostela, Spain
2015-10-01 15:43 GMT+02:00 Gustavo Seabra <gustavo.seabra.gmail.com>:
> Hi Emilio,
>
> In which step does that happen? Is it in the first MD step, or the
> calculation runs for a while before crashing?
>
> (You might want to update to Amber14, and make sure you apply all updates.
> A recent update to Amber 14 was related exactly to handling new DFTB SLK
> files.)
>
> Gustavo Seabra
>
>
>
> > Em 01/10/2015, à(s) 09:47, Emilio Lence <guitarro.de.meixente.gmail.com>
> escreveu:
> >
> > Dear amber users
> > Recently we downloaded the latest version of the 3ob set for use used it
> to
> > run calculations at DFTB level with a Mg atom in the QM region, in order
> to
> > compare the previously obtained results using AM1/d. We tried different
> > starting geometries and 2 different proteins, but in all cases the result
> > is the same, we have a problem in the convergence, related with the
> > Eigenvalue solver of the form:
> >
> > QMMM SCC-DFTB: ***************************************************
> > QMMM SCC-DFTB: ERROR ON EWEVGE (Eigenvalue solver).
> > QMMM SCC-DFTB: ewevge: ier = 307 inner_scf_count= 1
> > QMMM SCC-DFTB: ***************************************************
> >
> > QMMM SCC-DFTB: !!!! ============= WARNING ============= !!!!
> > QMMM SCC-DFTB: Convergence could not be achieved in this step.
> > QMMM SCC-DFTB: The calculation will continue, but energies and
> > QMMM SCC-DFTB: forces for this step will not be accurate.
> >
> > After a search in the list, we came with a few options that we discarded.
> > Some pointed to a problem in the system, other told to change the
> > dftb_telec flag. The later was to no use, the former does not seem to be
> a
> > the problem with the structure. Either way, all the search results, were
> > older than the new data set 3ob-3-1 released.
> > As well, other processes with the a QM region with only H, C, N and O
> atoms
> > seem to be running OK. When I take of the QM region the Mg and the ATP,
> the
> > calculations run without that problem, but with either of them shows the
> > same problem. It seems that something happen when it has to use the slk
> > files for the P or the Mg atom.
> > Thanks for your kind attention
> > Best Wishes
> >
> > Dr. Emilio Lence Quintana
> > Organic Chemistry Department-CIQUS
> > Univesity of Santiago de Compostela
> > 15782 Santiago de Compostela, Spain
> > _______________________________________________
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
>
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Received on Thu Oct 01 2015 - 07:30:03 PDT
