[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
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