[Wien] A problem with icc and wien2k

Sat Feb 19 19:27:05 CET 2011

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
------------------------------------------------------------------------