[Wien] A problem with icc and wien2k

Sat Feb 19 20:21:36 CET 2011

Can you add -traceback to your compilation option, perhaps also -C -g
just for lstart. This should give the line where the error is
occurring and allow the source to be found. Otherwise it is pure
guesswork on anyones part..

N.B., did you use an energy or select a localization -- I've found the
later to be tricky.

On Sat, Feb 19, 2011 at 12:27 PM, EGUCHI Gaku
<geguchi at scphys.kyoto-u.ac.jp> wrote:
> Hello,
>
> I'm also in the same trouble with x lstart even in using ifort (v12)+gcc:
> ------------------------------------------------
> 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 080C2158 Unknown Unknown Unknown
> lstart 080561CC MAIN__ 136 lstart.f
> lstart 08049FA4 Unknown Unknown Unknown
> libc.so.6 4008DBD6 Unknown Unknown Unknown
> lstart 08049EB1 Unknown Unknown Unknown
> 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w
> error: command /home/gaku/WIEN2k/lstart lstart.def failed
> ----------------------------------------------
>
> This case I tried with pure sodium crystal and .inst file looks no problem:
> ----------------------------------------------
> Na
> Ne 1
> 3,-1,0.5 N
> 3,-1,0.5 N
> ****
> **** END of input (instgen_lapw)
> ----------------------------------------------
>
> I also tried with TiC that came across the same problem.
>
> For the trouble relating to SRC_vecpratt is removed by changing icc for gcc.
> I'd very happy if someone knows how to solve the trouble.
>
> Best,
> G. Eguchi
>
>
>
> (11/02/19 19:13), César de la Fuente wrote:
>>
>> Everything works fine by using gcc instead icc (12.0).
>>
>> Thanks.
>> César
>> -----Mensaje original-----
>> De: wien-bounces at zeus.theochem.tuwien.ac.at
>> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Gerhard
>> Fecher
>> Enviado el: sábado, 19 de febrero de 2011 10:37
>> Para: A Mailing list for WIEN2k users
>> Asunto: Re: [Wien] A problem with icc and wien2k
>>
>> As Info:
>> the overoptimization bug is removed since ifort 11.1.070
>>
>> Ciao
>> Gerhard
>>
>> ====================================
>> Dr. Gerhard H. Fecher
>> Institut of Inorganic and Analytical Chemistry
>> Johannes Gutenberg - University
>> 55099 Mainz
>> ________________________________________
>> Von: wien-bounces at zeus.theochem.tuwien.ac.at
>> [wien-bounces at zeus.theochem.tuwien.ac.at]&quot; im Auftrag von
>> &quot;Laurence Marks [L-marks at northwestern.edu]
>> Gesendet: Freitag, 18. Februar 2011 14:54
>> Bis: A Mailing list for WIEN2k users
>> Betreff: Re: [Wien] A problem with icc and wien2k
>>
>> I would check by hand your files (not using w2web). With some versions
>> of ifort/icc there are compiler bugs with overoptimization in sgroup
>> and/or symmetry. I would recommend using gcc rather than icc (the
>> difference in execution speed is neglegable, as the important code is
>> all fortran) then check the mailing list archive for the
>> overoptimization bug, I don't remember where it is.
>>
>>
>> 2011/2/18 César de la Fuente<cesar at unizar.es>:
>>>
>>> That is quite strange because I use to follow the instructions of the
>>
>> novel
>>>
>>> wien2k version for TiC example, just to see the difference with other
>>> versions (and to check the new installed software). I never had this bug
>>
>> in
>>>
>>> previous versions but I do not find any differences between the StructGen
>>> soft in wien2k_10 with respect to older versions. However,  lstart starts
>>
>> to
>>>
>>> show me this error, as least respect to TiC example. I guess, it should
>>> be
>>> something related with the way “StructGen” and w2web handle the initial
>>> configuration files during initialization process.
>>>
>>>
>>>
>>> Anyway thanks for your comments.
>>>
>>> César de la Fuente.
>>>
>>> De: wien-bounces at zeus.theochem.tuwien.ac.at
>>> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Laurence
>>
>> Marks
>>>
>>> Enviado el: viernes, 18 de febrero de 2011 13:19
>>> Para: A Mailing list for WIEN2k users
>>> Asunto: Re: [Wien] A problem with icc and wien2k
>>>
>>>
>>>
>>> There is no connection between the compilation warning and your lstart
>>> error. Almost certainly you have an error in your struct file although it
>>> could be in the inst file.
>>>
>>> On Feb 18, 2011 5:30 AM, "César de la Fuente"<cesar at unizar.es>  wrote:
>>>>
>>>> To whom may concern,
>>>>
>>>> After a successful installation of wien2k v.10 by using ifort and icc
>>>> v.12.0
>>>> and mkl 10.3 time ago, I have had re-installing again wien2k soft and
>>>> intel
>>>> compilers. But now I cannot avoid the next problem never seen before in
>>>> the
>>>> SRC_vectpratt programs (please see the " compile_SRC_vecpratt.txt"
>>>> attached).
>>>>
>>>> It only seems a warning not a real error!. However, when I execute the
>>>> TiC-example of the Wien2k-guide (just to calibrate the software
>>>> installation) I cannot pass-through the initialization process, as
>>
>> usually
>>>>
>>>> done.
>>>>
>>>> As expected, it stops at x lstart program showing me up the next
>>>> warning:
>>>>
>>>>
>> --------------------------------------------------------------------------
>>>>
>>>> Invalid null command.
>>>> 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
>>>>
>>>>
>>>> WARNING: R0 for atom 1 Z= 22.00 too big
>>>>
>>>> forrtl: severe (71): integer divide by zero
>>>> Image PC Routine Line Source
>>>>
>>>> lstart 080C20C9 Unknown Unknown Unknown
>>>>
>>>> lstart 080561BC MAIN__ 136 lstart.f
>>>> lstart 08049FA4 Unknown Unknown Unknown
>>>> libc.so.6 4008BBD6 Unknown Unknown Unknown
>>>> lstart 08049EB1 Unknown Unknown Unknown
>>>>
>>>> 0.0u 0.0s 0:00.03 0.0% 0+0k 8+72io 0pf+0w
>>>> error: command /usr/local/wien2k/lstart lstart.def failed
>>>>
>> --------------------------------------------------------------------------
>>>>
>>>> So, the previous compiling warning must be a real error and apparently
>>>> it
>>>> affects to icc configuration and specifically to W2kutils.c program.
>>>>
>>>> Any idea about how fix the problem by using the icc compiler?
>>>> I ve sourced all variables compilers.
>>>> I do not know if it works with other c-compiler but first I would like
>>>> to
>>>> use icc.
>>>>
>>>> Thanks for any comments.
>>>> Sincerely,
>>>> César de la Fuente.
>>>>
>>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>>
>>
>>
>> --
>> 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.
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>
>
> --
> ------------------------------------------------------------------------
> Gaku Eguchi
> Department of Physics, Graduate School of Science, Kyoto University
> Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan
> Laboratory  TEL   : +81-75-753-3744
> E-mail : geguchi at scphys.kyoto-u.ac.jp
> http://www.ss.scphys.kyoto-u.ac.jp/index.html.en
> ------------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 
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.