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
>
> _______________________________________________
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> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Tue Nov 15 2011 - 10:30:02 PST
