[Wien] wien2k flags for ifor 12.0 + mkl 10.3 ?

[Laurence Marks]

Add -traceback to the compile options (edit the Makefile for lstart),
recompile, rerun and give the line number where there is a crash.

2010/12/2 Hamid Abbaszadeh <abbaszadeh.h at gmail.com>:
> Hi,
>
> I complied WIEN2k10.1 in (new) Redhat EL6 with ifor 12.0 + mkl 10.3 without
> any error or warring.
>
> But in TiC case, lstart return this
>
> Commandline: x lstart -up
> Program input is: "13 -6.0 "
>
>   SELECT XCPOT:
>   recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
>                 5: LSDA
>                11: WC-GGA (Wu-Cohen 2006)
>                19: PBEsol-GGA (Perdew etal. 2008)
>   SELECT ENERGY to separate core and valence states:
>   recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
>   ALTERNATIVELY: specify charge localization
>   (between 0.97 and 1.0) to select core state
> forrtl: severe (71): integer divide by zero
> Image              PC                Routine            Line        Source
> lstart             00000000004A9608  Unknown               Unknown  Unknown
>
> Stack trace terminated abnormally.
> 0.000u 0.002s 0:00.00 0.0%	0+0k 0+72io 0pf+0w
> error: command   /opt/WIEN2k/lstart uplstart.def   failed
>
> What is wrong?
>
>
>
> On Fri, Nov 19, 2010 at 5:24 PM, César de la Fuente <cesar at unizar.es> wrote:
>>
>> It works. Thanks you.!
>>
>> -----Mensaje original-----
>> De: wien-bounces at zeus.theochem.tuwien.ac.at
>> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha
>> Enviado el: viernes, 19 de noviembre de 2010 14:46
>> Para: A Mailing list for WIEN2k users
>> Asunto: Re: [Wien] wien2k flags for ifor 12.0 + mkl 10.3 ?
>>
>> > But, how you could fix the compilation error #5012 Cannot open include
>> file
>> > 'mkl_vml.fi' for the programs: lapw0, lapw1 and lapw2?
>>
>> You have to setup your environment properly by sourcing two setup files
>> for
>> compiler
>> and mkl.
>> I guess, siteconfig even recommends this to you, otherwise search the old
>> mailinglist.
>>
>>
>> > I've also found an additional compilation error probably because some
>> > kind
>> > of incompatibility between wien2k-10.1 and the new intel software:
>> >
>> > /opt/intel/composerxe-2011.0.084/bin/ia32/icc -c W2kutils.c
>> > W2kutils.c(131): warning #167: argument of type "void (*)()" is
>> incompatible
>> > with parameter of type "__sighandler_t"
>> >             signal ( SIGINT, w2ksignal_int );  /* Interrupt */
>>
>> Also this was discussed in the mailing list before, but probably is only a
>> warning.
>>
>>
>> --
>>
>>                                       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/
>> --------------------------------------------------------------------------
>> _______________________________________________
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>
>
>
> --
> Hamid Abbaszadeh
> website: www.respinar.com
> email: info at respinar.com
> mobile: +98(914)4132419
>
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>
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.