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.
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Received on Tue Nov 15 2011 - 09:30:02 PST
