[Wien] QTL-related question - update

[Peter Blaha]

I've made some changes in the qtl code and now it should work also in
parallel AND telnes mode.

Two files are attached, which should replace the original files in SRC_qtl,
then recompile (make) and    "cp qtl .."


Am 01.12.2011 10:55, schrieb Ovidiu Cretu:
> Dear all,
>
>
> I don't know how to link this to the initial question, so I hope you see it.
>
> I have run the same calculations (same system, conditions, machine) in
> non-parallel mode and it works well. The relevant files in the folder are now
> the following:
> _________________________
> ls -l *.weigh*
>   6720 2011-12-01 01:34 [case].weigh
>      0 2011-11-30 17:55 [case].weighdn
>      0 2011-11-30 17:55 [case].weight
>      0 2011-11-30 17:55 [case].weightaver
> _________________________
>
> So it's either the way my machine does the parallel calculation (most likely) or
> a bug in the QTL code, which is very unlikely, as I'm the only one with the
> issue.
>
> Suggestions are welcome :)
>
>
> Regards,
>
> Ovidiu
>
> ----- Forwarded message from Ovidiu Cretu<ovidiu.cretu at ipcms.u-strasbg.fr>
> -----
>      Date: Tue, 29 Nov 2011 19:27:05 +0100
>      From: Ovidiu Cretu<ovidiu.cretu at ipcms.u-strasbg.fr>
> Reply-To: Ovidiu Cretu<ovidiu.cretu at ipcms.u-strasbg.fr>
>   Subject: QTL-related question
>        To: wien at zeus.theochem.tuwien.ac.at
>
> Dear all,
>
> I am running wien version 11.1 on a Dell Optiplex 755 running Fedora 12 (32bit),
> fortran compiler ifort 12.1.0 and math libraries MKL 10.3.7.
>
> The question concerns QTL, which I run in order to calculate some EELS spectra
> for a larger structure. The calculation is done, for both the SCF cycle and
> QTF, in parallel mode. The error that I get is the following:
>
> _________________________
> $ x qtl -telnes -c -p
> running QTL in parallel mode
> calculating QTL's from parallel vectors
> forrtl: severe (24): end-of-file during read, unit 26, file [case].weigh
> Image              PC        Routine            Line        Source
> qtl                081C9489  Unknown               Unknown  Unknown
> qtl                081C8205  Unknown               Unknown  Unknown
> qtl                0818A2D1  Unknown               Unknown  Unknown
> qtl                08159736  Unknown               Unknown  Unknown
> qtl                08158FA1  Unknown               Unknown  Unknown
> qtl                0816DE3E  Unknown               Unknown  Unknown
> qtl                0806826E  readw_                      6  readw.f
> qtl                0805ACC4  MAIN__                    493  qtlmain.f
> qtl                0804BAC4  Unknown               Unknown  Unknown
> libc.so.6          00BD2BB6  Unknown               Unknown  Unknown
> qtl                0804B9D1  Unknown               Unknown  Unknown
> 0.020u 0.024s 0:00.05 80.0%	0+0k 0+64io 0pf+0w
> _________________________
>
> The files that I have are the following:
>
> _________________________
> $ ls -l *.weigh*
>       0 2011-11-23 13:38 [case].weigh
>    8176 2011-11-29 16:28 [case].weigh_1
>    8168 2011-11-29 16:28 [case].weigh_2
>    4068 2011-11-29 16:28 [case].weigh_3
>       0 2011-11-23 13:38 [case].weighdn
>       0 2011-11-23 19:12 [case].weighdn_1
>       0 2011-11-23 19:12 [case].weighdn_2
>       0 2011-11-26 17:09 [case].weighdn_3
>   83690 2011-11-29 16:28 [case].weight
>       0 2011-11-23 13:38 [case].weightaver
> _________________________
>
> To me it looks like it has thee weigh_{1,2,3} files from/for a parallel
> calculation, but that QTL is looking for a single file, even though it is run
> in parallel mode. This .weigh file is empty, hence the error.
>
> Any ideas are more than welcome.
>
>
> Thanks in advance,
>
> Ovidiu
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------
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