[Wien] Still problem with CLMSUM

[Gerhard H Fecher]

There was recently a discussion about libcxa and static linking of the intel 
libraries. I compiled the latest Wien2k06 version and was not able to 
reproduce the error reported there, independent of the compiler or linker 
switches.

libcxa may be helpfull in some cases, however I did not find impact on lapw1. 
I will change the text in my update, but actually I am busy with other things, 
so it may take some more days.

I suggest that you may try to use the minimum settings for the libraries that 
do not lead to complaints about missing subroutines.

Ciao 
Gerhard



Am Mittwoch, 22. März 2006 17:32 schrieb Michael Gurnett:
> yes. In my case it was for GMAX larger than about 16. However, Peter ran
> the structure using a GMAX of 20 and 1,400,000 planewaves. This was using
> ifort9 + mkl8 on a Suse 9.3 P4emt system with the default
> options of siteconfig (latest version06). As I understand from Gerhard,
> the default options in siteconfig are not 100% correct (libcxa not 
required).
> 
> Still it compiled correctly, so atleast now I know that the issue with
> d1mach.c is not a problem, and I'll just try again to see if it can handle
> the larger GMAX values.
> 
> 
> Michael
> 
>  
> 
> -----Original Message-----
> From: "L. D. Marks" <L-marks at northwestern.edu>
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Date: Wed, 22 Mar 2006 08:58:41 -0600 (CST)
> Subject: RE: [Wien] Still problem with CLMSUM
> 
> > I seem to remember that the problem only occurred when GMAX >
> > "something". 
> > Was this the case or not.
> > 
> > On Wed, 22 Mar 2006, Michael Gurnett wrote:
> > 
> > > Peter has now tested my struct file (ha had previously tested one
> > from
> > > Kevin). In both cases, he found no problems. Although there were no
> > errors
> > > during the compilations (atleast not mentioned in the summary), I
> > have
> > > tried to recompile the code incase the problem arose due to
> > optimisation
> > > or other.
> > >
> > > I have pretty much used the options specified by Gerhard H. Fecher's
> > notes
> > > (brilliant work by the way and should I feel be included in the
> > wien2k
> > > manual as an appendix).
> > >
> > > ----------------------
> > >
> > > current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -xP
> > >
> > > current:LDFLAGS:-L/opt/intel/fce/9.0/lib
> > -L/opt/intel/mkl/8.0.1/lib/em64t
> > > -i-static -lguide_stats -lsvml -lpthread
> > > current:DPARALLEL:'-DParallel'
> > > current:R_LIBS:-L/opt/intel/mkl/8.0.1/lib/em64t -lmkl_lapack64
> > -lmkl_em64t
> > > -lguide -lguide_stats -lpthread
> > >
> > > -----------------------
> > >
> > > However, I did find one problem that occurs in the compilation (a
> > > warning). The message is "incompatible implicit declaration" this
> > refers
> > > to exit in the d1mach.c file. Could these maybe be the cause of the
> > > problems that I have been seeing.
> > >
> > > Michael
> > >
> > >
> > > _______________________________________________
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> > >
> > 
> > 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
> > -----------------------------------------------
> > 
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