[Wien] QTL-related question - update

[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

-- 
Ovidiu CRETU

Centre National de la Recherche Scientifique
Institut de Physique et Chimie des Materiaux de Strasbourg
Departement Surfaces et Interfaces

23 Rue du Loess, BP 43, 67034 STRASBOURG Cedex 2, France
(+33) 3 88 10 71 04 [or (+33) 3 88 10 70 25]
ovidiu.cretu at ipcms.u-strasbg.fr

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-- 
Ovidiu CRETU

Centre National de la Recherche Scientifique
Institut de Physique et Chimie des Materiaux de Strasbourg
Departement Surfaces et Interfaces

23 Rue du Loess, BP 43, 67034 STRASBOURG Cedex 2, France
(+33) 3 88 10 71 04 [or (+33) 3 88 10 70 25]
ovidiu.cretu at ipcms.u-strasbg.fr

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