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/ -------------------------------------------------------------------------- -------------- next part -------------- A non-text attachment was scrubbed... Name: qtlmain.f Type: text/x-fortran Size: 27994 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111206/44ddf3ca/attachment.f> -------------- next part -------------- A non-text attachment was scrubbed... Name: readw.f Type: text/x-fortran Size: 630 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111206/44ddf3ca/attachment-0001.f>