[DFTB-Plus-User] Compilation error

[Bálint Aradi]

Dear Jiatao Sun

> I am compiling the serial DFTB+_snapshot-081217. However, an error message
> occurs like
> 
> dftb+_snapshot-081217_src/prg_dftb/../ext_xmlf90/m_dom_parse.f90(41): error
> #6362: The data types of the argument(s) are invalid.   [LEN]
>     do i = 1, len(attrs)
> ------------------^
> compilation aborted for
> dftb+_snapshot-081217_src/prg_dftb/../ext_xmlf90/m_dom_parse.f90 (code 1)

 It's a bug in the intel compiler. It had been reported, and fixed in
11.1. Do not use 11.0 for any scientific purposes (not just DFTB+), as
it has a lot of hidden bugs as well, producing unreliably code. 11.1
seems to be OK.

> When I use pgf90/mkl to compile serial version, it's ok, and normal
> termination is ok as well.
> When I compile parallel version by openmp/pgf90/mkl, the compilation is ok.
> However the 'parallel' version is not really parallel because the output is
> two (four) copies when I use 2 (4) CPUs.
> The mannual says the current snashop version is supporting the parallel
> compilation.
> So anybody knows how to compile parallel version.

 DFTB+ is OpenMP parallelized. See the following thread:

http://www.dftb-plus.info/pipermail/dftb-plus-user/2010/000403.html

  Best regards

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 252 bytes
Desc: OpenPGP digital signature
Url : http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20100211/3962f70c/attachment.pgp