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

Thu Dec 2 19:53:16 CET 2010

Not sure about this, I've never looked at lstart (my French is bad). I
suspect that the initialization of DVC at line 113-114 should be moved
to the top safely enough (before line 54) as RELA is an input
variable, but I don't know for certain. Try putting a debug line
before line 54 of " write(*,*)NSTOP" and see what this gives. If it is
zero then something has gone wrong somewhere either in the code or in
your case.inst file (try instgen_lapw). I suspect more your case.inst
file.

On Thu, Dec 2, 2010 at 11:46 AM, Maxim Rakitin <rms85 at physics.susu.ac.ru> wrote:
> Dear Laurence and Hamid,
>
> I also had such type of problem a week ago. I have these messages on lstart
> phase of initialization:
>  echo -e "13\n-7.0" | x lstart
>  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 (193): Run-Time Check Failure. The variable 'insld_$DVC' is
> being used without being defined
> Image              PC                Routine            Line        Source
> lstart             00000000004C787A  Unknown               Unknown  Unknown
> lstart             00000000004C63F5  Unknown               Unknown  Unknown
> lstart             000000000047E006  Unknown               Unknown  Unknown
> lstart             000000000044BDF5  Unknown               Unknown  Unknown
> lstart             000000000044C8A8  Unknown               Unknown  Unknown
> lstart             000000000040CC6A  insld_                     57  insld.f
> lstart             0000000000422C56  MAIN__                    136  lstart.f
> lstart             000000000040341C  Unknown               Unknown  Unknown
> libc.so.6          00002B34DAEF9B7D  Unknown               Unknown  Unknown
> lstart             0000000000403319  Unknown               Unknown  Unknown
> 0.000u 0.000s 0:00.00 0.0%      0+0k 0+56io 0pf+0w
> error: command   /usr/local/wien2k/lstart lstart.def   failed
>
> In my case I compiled lstart using Intel Composer software (ifort 12.0) with
> the following options:
> -FR -mp1 -w -prec_div -pc80 -pad -align -ip -DINTEL_VML -O3 -xHost -C -g
> -traceback
>
> The -traceback option doesn't return all necessary info, so -C and -g
> options give more details. I haven't found the reason of the error and
> decided to use ifort 11 instead. In this case there are no error messages.
>
> Best regards,
>   Maxim Rakitin
>   South Ural State University
>   Chelyabinsk, Russia
>   email: rms85 at physics.susu.ac.ru
>   web: http://www.susu.ac.ru
>
>
> 02.12.2010 21:57, Laurence Marks пишет:
>>
>> 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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>>>>
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>>>
>>>
>>> --
>>> Hamid Abbaszadeh
>>> website: www.respinar.com
>>> email: info at respinar.com
>>> mobile: +98(914)4132419
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>>
>>
>>
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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.