[Wien] segmentation error at dstart, wien2k_09

[Peter Blaha]

In siteconfig, choose some default option (ifort+mkl) which fits as close as
possible to your versions, but NOT "generic".

Use the default options, just adapt the mkl-libraries.
Make sure, that FOPT contains   -traceback, this hsould give you more info
where the segmentation fault occurs.

Bo Qiu schrieb:
> Yes, I did run userconfig_lapw after siteconfig_lapw. And the lines 
> added to .bashrc are:
> 
> # added by WIEN2k: BEGIN
> # --------------------------------------------------------
> alias lsi="ls -aslp *.in*"
> alias lso="ls -aslp *.ou*"
> alias lsd="ls -aslp *.def"
> alias lsc="ls -aslp *.cl*"
> alias lss="ls -aslp *.sc*"
> alias lse="ls -aslp *.error"
> alias pslapw="ps -ef |grep "lapw""
> alias cdw="cd /home/ba01/u110/qiub/WIEN2k"
> export OMP_NUM_THREADS=1
> #export LD_LIBRARY_PATH=.....
> export EDITOR="vim"
> export SCRATCH=./
> export WIENROOT=/autohome/u110/qiub/wien2k_09
> export W2WEB_CASE_BASEDIR=/home/ba01/u110/qiub/WIEN2k
> export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
> export PDFREADER=xpdf
> export PATH=$PATH:$WIENROOT:$STRUCTEDIT_PATH:.
> export OCTAVE_EXEC_PATH=${PATH}::
> export OCTAVE_PATH=${STRUCTEDIT_PATH}::
> 
> export PATH=$PATH:$WIENROOT:.
> ulimit -s unlimited
> alias octave="octave -p $OCTAVE_PATH"
> # --------------------------------------------------------
> # added by WIEN2k: END
> 
> 
> I think they are set to unlimited... one thing I forgot to mention, I 
> installed Wien2k_08 on the node before, and before compilation of 
> Wien2k_09, I just removed the Wien2k_08 folder which contains the 
> previous version. Could that possibly be partially the reason? Thanks a lot!
> 
> Sincerely,
> Bo
> 
> On Mon, Feb 16, 2009 at 10:40 AM, Peter Blaha 
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
> 
>     Did you run   userconfig_lapw ???
> 
>     Are your "limits" set to "unlimited" ? (Should be done by userconfig)
> 
>     Bo Qiu schrieb:
>      > Dear Wien2k users and developlers,
>      >
>      > I'm trying to use Wien2k_09 recently. I compiled with intel ifort and
>      > icc compiler, when inside the siteconfig, I first chose
>     "generic", then
>      > used below option:
>      >
>      > current:FOPT:-FR -w -mp1 -prec_div -pad -ip
>      > current:FPOPT:-O
>      > current:LDFLAGS:-L/opt/intel/mkl/9.1/lib/32 -FR -w -mp1 -prec_div
>     -pad -ip
>      > current:DPARALLEL:'-DParallel'
>      > current:R_LIBS:-L/opt/intel/mkl/9.1/lib/32 -lmkl_lapack -lmkl_ia32
>      > -lguide -lpthread
>      > current:RP_LIBS:
>      >
>      > ===================================================
>      > The compilation seems to be successful since the program
>     complained no
>      > error at the end.
>      > However, when I tried to run a very simple test case, which is
>     basically
>      > the TiC example in the userguide, I got below error at the "x dstart"
>      > step. I tried several times, but the error remained. Could you please
>      > help me with that? Thanks a lot!
>      >
>      > forrtl: severe (174): SIGSEGV, segmentation fault occurred
>      > Image              PC        Routine            Line
>      > Source
>      > dstart             0806984D  Unknown               Unknown  Unknown
>      > .                  FFFFE440  Unknown               Unknown  Unknown
>      > Unknown            00001000  Unknown               Unknown  Unknown
>      > 0.000u 0.004s 0:00.05 0.0%    0+0k 1472+0io 2pf+0w
>      > error: command   /autohome/u110/qiub/wien2k_09/dstart dstart.def
>       failed
>      >
>      >
>      > Thanks and Best Wishes.
>      >
>      > Sincerely yours,
>      > Bo Qiu
>      > http://web.ics.purdue.edu/~qiub/homepage/
>     <http://web.ics.purdue.edu/%7Eqiub/homepage/>
>      >
>      >
>      >
>     ------------------------------------------------------------------------
>      >
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> 
>     --
> 
>                                           P.Blaha
>     --------------------------------------------------------------------------
>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>     Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
>     Email: blaha at theochem.tuwien.ac.at
>     <mailto:blaha at theochem.tuwien.ac.at>    WWW:
>     http://info.tuwien.ac.at/theochem/
>     --------------------------------------------------------------------------
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> 
> 
> 
> 
> -- 
> Thanks and Best Wishes.
> 
> Sincerely yours,
> Bo Qiu
> http://web.ics.purdue.edu/~qiub/homepage/
> 
> 
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------