Peter Blaha píše v Po 07. 10. 2013 v 22:48 +0200: > 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 !
This is strange, I've most certainly didn't set ISPLIT to 15. I've just tested with two different cases, one has ISPLIT=2 in case.struct, the other ISPLIT=8 and both crash in the same place. BTW I can reproduce this even on 64bit fedora with gfortran, I just have to compile lapw2 with "-O0 -g". I can then be reproduced even with the simple TiC case created exactly according to the User's Guide. BTW the crashing F7SPLT subroutine is called from csplit.f:78 76 ! IF(L.EQ.3 .and. isplit(jatom).eq.15) & 77 IF(L.EQ.3) & 78 CALL F7SPLT (ALM(1,NUM),BLM(1,NUM),cLM(1,NUM,ipip),MULT(JATOM), & 79 PEI(L),num,coord,dmat_f) So if this should be called only when ISPLIT = 15, then line 76 probably shouldn't be commented out. > > 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" <[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 > > > _______________________________________________ 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
