[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.ondracka at 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
>>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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A-1060 Vienna
Austria
+43-1-5880115671