[Wien] Still problem with CLMSUM

[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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> > Wien at zeus.theochem.tuwien.ac.at
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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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