[Wien] Highly confusing bug -- any ideas? (LD_ASSUME_KERNEL)

[georg at chem.au.dk]

Just a suggestion:
It might be that you have some old up/dn files and you are now running a
non-magnetic calculation ?

 Georg

Quoting "L. D. Marks" <L-marks at northwestern.edu>:

> As a follow up to my own email, has anyone used LD_ASSUME_KERNEL and got 
> anywhere?
> 
> On Mon, 16 Jan 2006, L. D. Marks wrote:
> 
> > I have a bug which is crazy, albeit reproducable. For a relatively big
> > calculation after a few scf cycles the clm's before mixer appear to become
> > constant, i.e. are no longer changing at all. For instance, :FER becomes 
> > constant. I think it is linked to the presence of some output files, since
> if 
> > I do "save -d XYZ ; rm case.* ; restore -d XYZ" it goes away for a cycle or
> 
> > two. This is not anything simple, my current thinking is some version 
> > incompatibilities between the intel and system libraries, perhaps the C++ 
> > I/O. I'd be interested if anyone has seen anything similar, or seen any 
> > compatibility issues between Red; I'm having a hard time tracking down
> which 
> > program (lapw1, mixer?) is the culprit.
> >
> > System details:
> > Linux version 2.6.9-22.ELsmp (buildcentos at louisa.home.local) (gcc version 
> > 3.4.4 20050721 (Red Hat 3.4.4-2)) #1 SMP Sat Oct 8 19:11:43 CDT 2005
> > Rocks 4.1
> > Intel(R) Fortran Compiler for 32-bit applications, Version 8.1    Build 
> > 20050207Z Package ID: l_fc_pc_8.1.024
> > Intel(R) Cluster Math Kernel Library v7.2.1
> >
> > ldd /opt2/Wien2k_ifc8/lapw1 gives
> >        libguide.so => /opt2/intel_fc_81/lib/libguide.so (0x4000c000)
> >        libpthread.so.0 => /lib/tls/libpthread.so.0 (0x00dbc000)
> >        libm.so.6 => /lib/tls/libm.so.6 (0x00cb8000)
> >        libdl.so.2 => /lib/libdl.so.2 (0x00cdd000)
> >        libc.so.6 => /lib/tls/libc.so.6 (0x00b8c000)
> >        /lib/ld-linux.so.2 (0x00b73000)
> >
> > (N.B., LD_LIBRARY_PATH is not being passed correctly via "at", so there is
> a 
> > file /etc/ld.so.conf.d/ldm.so.conf with
> > /opt2/intel_fc_81/lib
> > /opt2/intel_cc_81/lib
> > /opt2/intel/mkl721cluster/lib/32
> > )M I)
> > Note: if you have an old email address for me, please note that "nwu" has
> > been changed to "northwestern".
> > -----------------------------------------------
> > Laurence Marks
> > Department of Materials Science and Engineering
> > MSE Rm 2036 Cook Hall
> > 2220 N Campus Drive
> > Northwestern University
> > Evanston, IL 60201, USA
> > Tel: (847) 491-3996 Fax: (847) 491-7820
> > email: L-marks at northwestern dot edu
> > http://www.numis.northwestern.edu
> > -----------------------------------------------
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> 
> Note: if you have an old email address for me, please note that "nwu" has
> been changed to "northwestern".
> -----------------------------------------------
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60201, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> http://www.numis.northwestern.edu
> -----------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 


-- 
Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423885
http://www.chem.au.dk/~webuorg/gm.html