[Wien] clmsum - still no luck

[Michael Gurnett]

Ran it again during the night with -check enabled. Got the following.

LAPW0 END
 LAPW1 END
forrtl: error (63): output conversion error, unit 6, file /home/Michael/Wien2k/Ag-Si_111_sqrt3_v2/Ag-Si_111_sqrt3_v2.output2
 LAPW2 END
 CORE  END
forrtl: error (73): floating divide by zero
Image              PC                Routine            Line        Source             
mixer              00000000004316E5  normal_                    36  normal.f
mixer              0000000000414264  MAIN__                    689  mixer.f
mixer              0000000000403D6A  Unknown               Unknown  Unknown
libc.so.6          0000003781C1C40F  Unknown               Unknown  Unknown
mixer              0000000000403CA9  Unknown               Unknown  Unknown
>>> (min) status after run_lapw -I -i 40 -fc 1.0 \: 9 -> exit

So there seems to be so problem with the output of case.output2 if I understand this correctly

Michael

On Sat, 2006-04-22 at 17:27 -0500, L. D. Marks wrote:
> This is something, but not it. This is why you were getting NaN's; on line 
> 36 of normal.f there is a division by the charge of the PW's which is zero 
> so... Check your case.clmval??
> 
> On Sat, 22 Apr 2006, Michael Gurnett wrote:
> 
> > I added -fpe0 -ftrapuv -traceback -align (I was already using -pad)
> >
> > Got the following now instead
> >
> > mixer              0000000000403CA9  Unknown               Unknown
> > Unknown
> > libc.so.6          0000003781C1C40F  Unknown               Unknown  Unknown
> > mixer              0000000000403D6A  Unknown               Unknown  Unknown
> > mixer              000000000040C614  Unknown               Unknown  Unknown
> > mixer              00000000004177B9  normal_                    36  normal.f
> > Image              PC                Routine            Line        Source
> > forrtl: error (73): floating divide by zero
> >
> > The crash usually occurs in lapw0 (both single and parallel mode) so
> > this is new (guessing it has to do with the new flags catching this).
> > The kernel is the absolute latest fedora has to offer so no sleeping nfs
> > bug (unless they reintroduced it).
> >
> > Michael
> >
> > On Sat, 2006-04-22 at 07:56 -0500, L. D. Marks wrote:
> >> Some suggestions, probably useless:
> >> 1) compile with -ftrapuv -fce0 -ftraceback. These should not slow things
> >> down, but may reveal subtle coding problems that get hidden.
> >> 2) Try both modes -cxxlib-gcc and -cxxlib-icc
> >> 3) Test if you get the same problems using lapw0_mpi as with lapw0. Does
> >> it also occur when running lapw0 in single remote mode?
> >> 4) Add -check to the compilation options, and rerun (being patient as it
> >> will take somewhat longer).
> >> 5) Try adding -align -pad. I see no reason why these should have any
> >> effect, but....
> >> 6) Check that you don't have the asleep NFS problem. This one is like a
> >> trojan in that it does not obviously show itself.
> >>
> >> On Sat, 22 Apr 2006, Michael Gurnett wrote:
> >>
> >>> I've been trying now for some time to get this problem of the zero
> >>> columns to be fixed, without any luck
> >>>
> >>> I've tried the default setting as you recommended Peter, but I have to
> >>> remove the static-libcxa switch as that would not compile (but this is
> >>> not required if I understand Gerhard correctly). So with all other
> >>> setting exactly as default I compile using fce 9.0 and mkl 8.0.1 (have
> >>> tried both cc and icc for the c compiler) on fedora 4. This compiles
> >>> fine but the problem is their. In fact for every type of compile I have
> >>> done that has compiled with zero errors, the problem has been the same.
> >>> I've just downloaded the wien2k executables to see what they do, but I'm
> >>> guessing that these are compiled for 32 bit and I know they are going to
> >>> be slow if they work.
> >>>
> >>> Kevin, did you ever get your code to recompile and work properly?
> >>>
> >>> Really hope someone can help me with this
> >>>
> >>> Michael
> >>>
> >>>
> >>> _______________________________________________
> >>> 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
> >> 2225 N Campus Drive
> >> Northwestern University
> >> Evanston, IL 60208, 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
> >>
> >
> > _______________________________________________
> > 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
> 2225 N Campus Drive
> Northwestern University
> Evanston, IL 60208, 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
>