Optimization level may also be a factor. It's hard to say what the difference in compilation is for instance -O0 -> -O3 -> -O5. It is interesting to note that the seg fault occurs for both of us in f7splt which (I believe) is a part of the code that calculates the relative occupation of the f orbitals. I was calculating TiC when I saw that error, a system where I would not expect that code to be used. I think there are many 'unnoticed' bugs with these optimizations. For instance, compiling lapack: -O0 complies with IEEE NaN specs, while -O3 does not. But then again, it may just be a pwr5 issue.
Maybe try pwr3 -O5, pwr3 -O3, pwr5 -O3, or pwr5 -O0. On Mon, Oct 7, 2013 at 9:55 AM, Pavel Ondračka <[email protected]>wrote: > 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" <[email protected]> > > 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 > > [email protected] > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > > http://www.mail-archive.com/[email protected]/index.html > > _______________________________________________ > > Wien mailing list > > [email protected] > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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