<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div style="RIGHT: auto"><SPAN style="RIGHT: auto">Dear Gavin Abo,</SPAN></div>
<div style="RIGHT: auto"><SPAN style="RIGHT: auto">Thanks for your guidance and your help to correct this compiling options.</SPAN></div>
<div style="RIGHT: auto"><SPAN style="RIGHT: auto">i am very grateful to you.</SPAN></div>
<div style="RIGHT: auto"><SPAN style="RIGHT: auto">Thanks and Regards</SPAN></div>
<div style="RIGHT: auto"><SPAN style="RIGHT: auto">Arqum Hashmi<VAR id=yui-ie-cursor></VAR></SPAN></div>
<div><BR></div>
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<DIV style="BORDER-BOTTOM: #ccc 1px solid; BORDER-LEFT: #ccc 1px solid; PADDING-BOTTOM: 0px; LINE-HEIGHT: 0; MARGIN: 5px 0px; PADDING-LEFT: 0px; PADDING-RIGHT: 0px; HEIGHT: 0px; FONT-SIZE: 0px; BORDER-TOP: #ccc 1px solid; BORDER-RIGHT: #ccc 1px solid; PADDING-TOP: 0px" class=hr contentEditable=false readonly="true"></DIV><B><SPAN style="FONT-WEIGHT: bold">From:</SPAN></B> Gavin Abo <gsabo@crimson.ua.edu><BR><B><SPAN style="FONT-WEIGHT: bold">To:</SPAN></B> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <BR><B><SPAN style="FONT-WEIGHT: bold">Sent:</SPAN></B> Friday, February 3, 2012 8:24 PM<BR><B><SPAN style="FONT-WEIGHT: bold">Subject:</SPAN></B> [Wien] Solved lapw2 read_vec error<BR></FONT></DIV><BR>
<DIV id=yiv1846940350>
<DIV>First, thanks to everyone that provided feedback on this lapw2 read_vec error.<BR><BR>It seems that the cause of the runtime error was the compiler options. The compiler options that resolved and caused the error in Wien2k version 11 (and version 10) are given below. <BR><BR><B>Working Compiler Settings:</B><BR><BR>O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback<BR>L Linker Flags: $(FOPT) -L/opt/intel/mkl/10.1.0.015/lib/32 -pthread<BR>P Preprocessor flags '-DParallel'<BR>R R_LIB (LAPACK+BLAS): -lmkl_lapack -lmkl -lguide<BR>RP RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack -lmkl_blacs -L/opt/local/fftw/lib/ -lfftw_mpi -lfftw $(R_LIBS)<BR>FP FPOPT(par.comp.options): $(FOPT)<BR>MP MPIRUN commando: mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_<BR><B><BR>Compiler Settings that Caused the Error:</B><BR><BR>O Compiler options:
-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback<BR>L Linker Flags: $(FOPT) -L/opt/intel/mkl/10.1.0.015/lib/32 -lpthread<BR>P Preprocessor flags '-DParallel'<BR>R R_LIB (LAPACK+BLAS): $(FOPT) -L/opt/intel/mkl/10.1.0.015/lib/32 -lmkl_lapack -lmkl -lguide -lvml -pthread<BR>RP RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack -lmkl_blacs -L/opt/local/fftw/lib/ -lfftw_mpi -lfftw $(R_LIBS)<BR>FP FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback<BR>MP MPIRUN commando: mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_<BR><BR>Notes: 64 bit SUSE Linux with 32 bit ifort/mkl. RP_LIB, FPOPT, and MPIRUN should only apply if using "MPI and Scalapack installed" option and with FFTW library.<BR><BR>On 1/30/2012 8:53 AM, Laurence Marks wrote:
<BLOCKQUOTE type="cite"><PRE>2012/1/30 Gavin Abo <A class=yiv1846940350moz-txt-link-rfc2396E href="mailto:gsabo@crimson.ua.edu" rel=nofollow target=_blank ymailto="mailto:gsabo@crimson.ua.edu"><gsabo@crimson.ua.edu></A>:
</PRE>
<BLOCKQUOTE type="cite"><PRE>Dear Dr. Blaha or developers,
I got the case.vector file from Arqum. When I do a single program run with
the file on my Debian squeeze IFCE Update 8 AMD processor system, I get the
"double free or corruption" error below. If I do a single program lawp1,
the case.vector file gets rewritten, then I can run lawp2 without any
problems on my system.
</PRE></BLOCKQUOTE><PRE>This is probably because there are differences in the detailed
structure of unformatted files from system to system. Hence copying
the vector file to your system is probably not going to work.
</PRE>
<BLOCKQUOTE type="cite"><PRE>Arqum was using a Wien2k version 10, and the TiC example ran without any
problems. The only system condition that should have changed is the use of
Wien2k version 11. So it seems like there may be some new code in version
11 that his compiler does not handle in the same way. So it seems that the
compiler is making an executable that generates a bad case.vector file. Any
ideas on the possible cause in the code and a fix?
</PRE></BLOCKQUOTE><PRE>In 99% of cases problems are due to bad input; in a few cases bad
compilation. As has been said by others, so far insufficient
information has been provided for anything except wild guesses.
</PRE>
<BLOCKQUOTE type="cite"><PRE>Commandline: x lapw2
Program input is: ""
*** glibc detected *** /home/gavin/WIEN2k/lapw2: double free or corruption
(!prev): 0x0000000002a25660 ***
======= Backtrace: =========
/lib/libc.so.6(+0x71bd6)[0x2b4b3d7debd6]
/lib/libc.so.6(cfree+0x6c)[0x2b4b3d7e394c]
/home/gavin/WIEN2k/lapw2[0x4c52ec]
/home/gavin/WIEN2k/lapw2[0x40b266]
/home/gavin/WIEN2k/lapw2[0x46b823]
/home/gavin/WIEN2k/lapw2[0x474a48]
/home/gavin/WIEN2k/lapw2[0x403d6c]
/lib/libc.so.6(__libc_start_main+0xfd)[0x2b4b3d78bc8d]
/home/gavin/WIEN2k/lapw2[0x403c69]
======= Memory map: ========
...(long list of the memory map that I removed here)
Aborted
0.4u 0.0s 0:00.45 100.0% 0+0k 0+384io 0pf+0w
error: command /home/gavin/WIEN2k/lapw2 lapw2.def failed
Gavin
On 1/30/2012 1:45 AM, arqum hashmi wrote:
Dear prof. P BLAHA,
yes this error is reproducible and again occured when i run another scf
cycle.
lapw1.def gives this output
4,'TiC.klist', 'unknown','formatted',0
5,'TiC.in1', 'old', 'formatted',0
6,'TiC.output1','unknown','formatted',0
10,'./TiC.vector', 'unknown','unformatted',9000
11,'TiC.energy', 'unknown','formatted',0
18,'TiC.vsp', 'old', 'formatted',0
19,'TiC.vns', 'unknown','formatted',0
20,'TiC.struct', 'old', 'formatted',0
21,'TiC.scf1', 'unknown','formatted',0
55,'TiC.vec', 'unknown','formatted',0
71,'TiC.nsh', 'unknown','formatted',0
200,'./TiC.storeHinv', 'replace','unformatted',9000
lapw2.def give this
2,'TiC.nsh', 'unknown','formatted',0
3,'TiC.in1', 'unknown','formatted',0
4,'TiC.inso', 'unknown','formatted',0
5,'TiC.in2', 'old', 'formatted',0
6,'TiC.output2','unknown','formatted',0
7,'TiC.vorb','unknown','formatted',0
8,'TiC.clmval','unknown','formatted',0
10,'./TiC.vector', 'unknown','unformatted',9000
11,'TiC.weight', 'unknown','formatted',0
13,'TiC.recprlist', 'unknown','unformatted',9000
14,'TiC.kgen', 'unknown','formatted',0
15,'TiC.tmp', 'unknown','unformatted',0
16,'TiC.qtl', 'unknown','formatted',0
17,'TiC.weightaver','unknown','formatted',0
18,'TiC.vsp', 'old', 'formatted',0
19,'TiC.vns', 'unknown','formatted',0
20,'TiC.struct', 'old', 'formatted',0
21,'TiC.scf2', 'unknown','formatted',0
22,'TiC.rotlm', 'unknown', 'formatted',0
23,'TiC.radwf', 'unknown', 'formatted',0
24,'TiC.almblm', 'unknown', 'formatted',0
26,'TiC.weigh', 'unknown','unformatted',0
27,'TiC.weighdn', 'unknown','unformatted',0
29,'TiC.energydn','unknown','formatted',0
30,'TiC.energy', 'unknown','formatted',0
32,'TiC.qdmft', 'unknown', 'formatted',0
34,'TiC.oubwin', 'unknown', 'formatted',0
231,'TiC.dmftsym', 'unknown', 'formatted',0
and also i have enough memory to work on wien2k.
now is this information is enough to solve that what is going wrong.
thanks and Regards
________________________________
From: Peter Blaha <A class=yiv1846940350moz-txt-link-rfc2396E href="mailto:pblaha@theochem.tuwien.ac.at" rel=nofollow target=_blank ymailto="mailto:pblaha@theochem.tuwien.ac.at"><pblaha@theochem.tuwien.ac.at></A>
To: A Mailing list for WIEN2k users <A class=yiv1846940350moz-txt-link-rfc2396E href="mailto:wien@zeus.theochem.tuwien.ac.at" rel=nofollow target=_blank ymailto="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></A>
Sent: Sunday, January 29, 2012 11:28 PM
Subject: Re: [Wien] urgent help required
We need more information:
Is this error reproducible ? Does it occur again when you run another scf
cycle (run_lapw) ?
cat lapw1.def
cat lapw2.def
ls -alsrt *vector (or if you are using $SCRATCH: ls -alsrt
$SCRATCH/*.vector )
do you have enough disk space ( df) ?
Am 30.01.2012 07:03, schrieb arqum hashmi:
</PRE>
<BLOCKQUOTE type="cite"><PRE>
Dear wien2k users ,
my system is Intel(R) Xeon(R) CPU E5440 @ 2.83GHz. i used suse linux.
i used ifort compiler 10.1.008 and mkl library is 10.1.0.015.
i installed the wien2k version 11 succesfully.
after installing succesfully, i run the example of TiC. when i run the Scf
cycle it gives this error below.
LAPW0 END
LAPW1 END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
lapw2 0812197B Unknown Unknown Unknown
lapw2 0809F9CF read_vec_ 99
read_vec_tmp_.F
lapw2 0807FB2E l2main_ 632 l2main_tmp_.F
lapw2 0809344B MAIN__ 564 lapw2_tmp_.F
lapw2 0804A491 Unknown Unknown Unknown
libc.so.6 5620D8AC Unknown Unknown Unknown
lapw2 0804A3D1 Unknown Unknown Unknown
</PRE>
<BLOCKQUOTE type="cite"><PRE> stop error
</PRE></BLOCKQUOTE><PRE>please tell me why this error occured and whats its solution. i will be
very thankful to you.
thanks and regards
arqum hashmi
</PRE></BLOCKQUOTE></BLOCKQUOTE><PRE>
</PRE></BLOCKQUOTE><BR></DIV></DIV><BR>_______________________________________________<BR>Wien mailing list<BR><A href="mailto:Wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A><BR><A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target=_blank>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</A><BR><BR><BR></DIV></DIV></div></body></html>