[DFTB-Plus-User] strange problem with the number of atoms

Ben Hourahine benjamin.hourahine at strath.ac.uk
Thu Nov 17 11:33:51 CET 2011


Dear Tao,

could you send eitherBálint or myself the dftb_in.hsd that causes this
problem. Its not obvious only from the description what has happened.
The part of the output
                               H:  s
                               H:  s
                               H:  s

is very strange. Are you running the code in an unusual way (you should not
be using mpirun for example)?

Regards

Ben

On 17/11/11 07:48, Liu, Tao wrote:
>
> Dear Bálint,
>
> I downloaded executable file dftb+_1.2.x86_64-linux to run some test.
> When I tried with small molecule with about 100 atoms to do conjugate 
> gradient optimization, it can be done normally. But some error as 
> following shows up when I just increase the atom number from 100 to 
> 150 or something like that. Could you tell me what happen? and how to 
> fix it? Thanks.
>
>
> Here is the bottom of the output,
>
>                               C:  s, p
>                               H:  s
>                               H:  s
>                               H:  s
> Extra options:
> --------------------------------------------------------------------------------
>
>
> ********************************************************************************
> ** Geometry step: 0
> ********************************************************************************
>
> forrtl: info (58): format syntax error at or near **A3)?
> forrtl: severe (62): syntax error in format, unit 29, file 
> /home/chem/mssjar/DFTB+/test/geo_end.gen
> Image              PC                Routine            Line        
> Source
> dftb+_1.2.x86_64-  00000000018E632D  Unknown               Unknown  
> Unknown
> dftb+_1.2.x86_64-  00000000018E4E35  Unknown               Unknown  
> Unknown
> dftb+_1.2.x86_64-  000000000188B210  Unknown               Unknown  
> Unknown
> dftb+_1.2.x86_64-  000000000183E00A  Unknown               Unknown  
> Unknown
> dftb+_1.2.x86_64-  000000000183D800  Unknown               Unknown  
> Unknown
> dftb+_1.2.x86_64-  000000000187E15F  Unknown               Unknown  
> Unknown
> dftb+_1.2.x86_64-  0000000000577222  Unknown               Unknown  
> Unknown
> dftb+_1.2.x86_64-  000000000043BD7A  Unknown               Unknown  
> Unknown
> dftb+_1.2.x86_64-  000000000040043C  Unknown               Unknown  
> Unknown
> dftb+_1.2.x86_64-  00000000018F0CEE  Unknown               Unknown  
> Unknown
> dftb+_1.2.x86_64-  0000000000400309  Unknown               Unknown  
> Unknown
>
>
>
> Regards,
> TAO
>

-- 
      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
           107 Rottenrow, Glasgow G4 0NG, UK.
     +44 141 548 2325, benjamin.hourahine at strath.ac.uk
    The University of Strathclyde is a charitable body,
registered in Scotland, with registration number SC015263

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20111117/adb29c19/attachment.html>


More information about the DFTB-Plus-User mailing list