Another possibly stupid suggestion: try double checking the slko files? I
don't remember how sander expects them to be named or even if that behavior
is hard coded. Obviously you would need all permutations of the atoms
present.
On Tue, Nov 15, 2011 at 1:12 PM, Emmanuel Baribefe Naziga <
baribefe.gmail.com> wrote:
> Thanks for your comments. However, dftb_telec values of 100 and 300 it does
> not help solve the problem.
>
> Emmanuel
>
> On Tue, Nov 15, 2011 at 10:06 AM, Adrian Roitberg <roitberg.ufl.edu>
> wrote:
>
> > look at the dftb_telec flag, described in the Ambertools manual and see
> > if it helps.
> >
> > On 11/15/11 12:01 PM, Emmanuel Baribefe Naziga wrote:
> > > Hi Brian,
> > >
> > > I did check that and all is fine. The same inputs run without any
> > problems
> > > in PM3.
> > >
> > > Emmanuel
> > >
> > > On Tue, Nov 15, 2011 at 6:49 AM, Brian Radak<radak004.umn.edu> wrote:
> > >
> > >> Emmanuel,
> > >>
> > >> This is perhaps obvious and therefore not too helpful, but whenever I
> > get
> > >> such errors (although I primarily use NDDO methods) I first double
> check
> > >> that my system charge is correct and then visualize the system to
> ensure
> > >> that the starting point is reasonable. I've never used the QM/GB
> > options
> > >> before, does a gas phase calculation give the same error?
> > >>
> > >> Regards,
> > >> Brian
> > >>
> > >> On Mon, Nov 14, 2011 at 6:39 PM, Emmanuel Baribefe Naziga<
> > >> baribefe.gmail.com> wrote:
> > >>
> > >>> Hello everyone,
> > >>>
> > >>> I am having some errors with DFTB calculation and I am hoping to get
> > some
> > >>> pointers on how to solve this problem.
> > >>>
> > >>> My input file is as follows:
> > >>>
> > >>> DFTB GB minimization
> > >>> &cntrl
> > >>> imin =1,irest=0,
> > >>> maxcyc=10000,ncyc=100,
> > >>> ntpr=1,
> > >>> ntb=0, cut=999.,
> > >>> ntt=0,
> > >>> ifqnt=1,
> > >>> ntwx = 10,
> > >>> igb=1
> > >>> /
> > >>> &qmmm
> > >>> qmmask=':*'
> > >>> qm_theory='DFTB',
> > >>> tight_p_conv=0,
> > >>> scfconv=1.0d-8,
> > >>> qmcharge=0,
> > >>> printcharges=0,
> > >>> dftb_disper=0,
> > >>> dftb_chg=0,
> > >>> dftb_maxiter=70,
> > >>> qmgb=2,
> > >>> qmshake=0,
> > >>> writepdb=1
> > >>> /
> > >>>
> > >>> I keep getting error messages like:
> > >>> NSTEP ENERGY RMS GMAX NAME
> > NUMBER
> > >>> 1879 -5.1187E+03 4.9065E-02 2.0210E-01 C2
> > 19
> > >>>
> > >>> BOND = 0.0000 ANGLE = 0.0000 DIHED =
> > >>> 0.0000
> > >>> VDWAALS = 0.0000 EEL = 0.0000 EGB =
> > >>> -33.5978
> > >>> 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT =
> > >>> 0.0000
> > >>> DFTBESCF= -5085.0779
> > >>>
> > >>> QMMM SCC-DFTB: ***************************************************
> > >>> QMMM SCC-DFTB: ERROR ON EWEVGE (Eigenvalue solver).
> > >>> QMMM SCC-DFTB: ewevge: ier = 118 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.
> > >>>
> > >>> QMMM SCC-DFTB: ***************************************************
> > >>> QMMM SCC-DFTB: ERROR ON EWEVGE (Eigenvalue solver).
> > >>> QMMM SCC-DFTB: ewevge: ier = 118 inner_scf_count=
> 2
> > >>> QMMM SCC-DFTB: ***************************************************
> > >>>
> > >>>
> > >>> which finally ends in NaNs in most cases.
> > >>>
> > >>> Thanks for your advice.
> > >>>
> > >>> Emmanuel
> > >>> _______________________________________________
> > >>> AMBER mailing list
> > >>> AMBER.ambermd.org
> > >>> http://lists.ambermd.org/mailman/listinfo/amber
> > >>>
> > >>
> > >>
> > >>
> > >> --
> > >> ================================ Current Address
> =======================
> > >> Brian Radak :
> BioMaPS
> > >> Institute for Quantitative Biology
> > >> PhD candidate - York Research Group : Rutgers, The State
> > >> University of New Jersey
> > >> University of Minnesota - Twin Cities : Wright-Rieman
> > Hall 101
> > >> Graduate Program in Chemical Physics : 610 Taylor Road,
> > >> Department of Chemistry : Piscataway,
> NJ
> > >> 08854-8066
> > >> radak004.umn.edu :
> > >> radakb.biomaps.rutgers.edu
> > >> ====================================================================
> > >> Sorry for the multiple e-mail addresses, just use the institute
> > appropriate
> > >> address.
> > >> _______________________________________________
> > >> AMBER mailing list
> > >> AMBER.ambermd.org
> > >> http://lists.ambermd.org/mailman/listinfo/amber
> > >>
> > > _______________________________________________
> > > AMBER mailing list
> > > AMBER.ambermd.org
> > > http://lists.ambermd.org/mailman/listinfo/amber
> >
> > --
> > Dr. Adrian E. Roitberg
> > Professor
> > Quantum Theory Project, Department of Chemistry
> > University of Florida
> > roitberg.ufl.edu
> >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
================================ Current Address =======================
Brian Radak : BioMaPS
Institute for Quantitative Biology
PhD candidate - York Research Group : Rutgers, The State
University of New Jersey
University of Minnesota - Twin Cities : Wright-Rieman Hall 101
Graduate Program in Chemical Physics : 610 Taylor Road,
Department of Chemistry : Piscataway, NJ
08854-8066
radak004.umn.edu :
radakb.biomaps.rutgers.edu
====================================================================
Sorry for the multiple e-mail addresses, just use the institute appropriate
address.
_______________________________________________
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Received on Tue Nov 15 2011 - 10:30:04 PST
