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
>>
> _______________________________________________
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> 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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Received on Tue Nov 15 2011 - 09:30:03 PST
