Re: [Wien] Segmentation fault in f7splt (lapw2)

[Peter Blaha]

I can confirm that this is a "real problem", which was undetected for 
two reasons:
a) It is active ONLY when ISPLIT=15 in case.struct. Thus you must have 
set this manually. However, I doubt that this kind of splitting 
(according to +/-m) is very informative.  Instead, use the qtl program !

b) In ifort uninitial variables are set to zero, so it does not seem to 
harm (maybe it would if you have f-LOs), but in principle it is a "bug".

I'm abroad and the internet connection is not stable enough to make 
tests, but I'll try to look into it soon.


Am 07.10.2013 18:55, schrieb Pavel Ondračka:
Oliver Albertini píše v Po 07. 10. 2013 v 07:56 -0700:
I had the same problem when I used the wrong -qarch. I had to specify
pwr7 and the default from siteconfig is pwr5. If you want to find out
the system architecture issue the prtconf command.

Dear Oliver,

thank for advice, however prtconf reports: "Processor Type:
PowerPC_POWER5" so I should be probably fine with -qarch=pwr5, also it's
kinda strange that you fixed this by setting pwr7. I thought that those
optimization flags were forward compatible...

For example: IBM docs I've just googled states that -qarch=pwr3
"Produces object code containing instructions that will run on the
POWER5, POWER5+, POWER6, or POWER7 hardware platforms"

So IMHO compiling with -qarch=pwr5 for pwr7 shouldn't break anything
unless some other weird stuff is going on.

Best regards
Pavel Ondračka

On Oct 7, 2013 3:00 AM, "Pavel Ondračka" <pavel.ondra...@email.cz>
wrote:
         Dear WIEN2k mailing list,

         this is a follow up to thread "compilation problems on AIX
         with xlf90".
         I've finally managed to compile WIEN2k_13 on AIX 5.3,
         however I'm now getting a segfault when running lapw2.

         Segmentation fault in f7splt at line 51 in file "" ($t1)
         could not read "f7splt.f"
         (dbx) where
         f7splt(alm = (...), blm = (...), clm = (...), mult = 2, uenorm
         =
         0.0028448010014590045, num = 1, coord = '     ', dmat =
         (...)), line 51
         in "f7splt.f"
         csplit(0xfffffffffd8f50c, 0xfffffffffd8f510,
         0xfffffffffd8a718,
         0xfffffffffd8976c, 0xfffffffffd8f67c, 0x11023fe30,
         0x110250590,
         0x110260cf0), line 78 in "csplit.f"
         l2main(0xfffffffffffe340, 0xfffffffffffdb84,
         0xfffffffffffe518,
         0x1101ac4b0, 0x110000b88, 0xfffffffffffdb80,
         0xfffffffffffdb90,
         0xfffffffffffdc48), line 1313 in "l2main_tmp_.F"
         lapw2(), line 605 in "lapw2_tmp_.F"

         The corresponding lines looks like this:
         51  dmat(i,j,num)=dmat(i,j,num) + (alm(j)*conjg(alm(i))+ &
         52  blm(j)*conjg(blm(i))*uenorm+clm(j)*conjg(clm(i))+ &
         53
         
alm(j)*conjg(clm(i))*pi12lo(ipip,3)+clm(j)*conjg(alm(i))*pi12lo(ipip,3)+
         &
         54
         blm(j)*conjg(clm(i))*pe12lo(ipip,3)+clm(j)*conjg(blm(i))*pe12lo(ipip,3)
         ) / mult

         Going through all the variables shows suspicious value of ipip
         =
         -2147483648, which is used as array index for pi12lo an pe12lo
         causing
         the segfault.
         By grepping through SRC_lapw2 directory I can see, that all
         other
         subroutines which use ipip do something like this:
         $grep "ipip=" *
         csplit.f: ipip=max(ilo(l),1)
         d5splt.f: ipip=max(ilo(2),1)
         p3splt.f: ipip=max(ilo(1),1)

         I'm wondering if there is some similar initialization
         statement missing
         in f7splt.f and what should be ipip set to?

         Also I hope this isn't just some result of my inexperienced
         efforts to
         make WIEN compile on ancient AIX 5.3 or some other bad
         configuration.

         Best regards
         Pavel Ondračka

         _______________________________________________
         Wien mailing list
         Wien@zeus.theochem.tuwien.ac.at
         http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
         SEARCH the MAILING-LIST at:
          http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html