[Wien] A problem with icc and wien2k

[Gerhard Fecher]

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]" im Auftrag von "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.
>>
>>
>
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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.
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