[Wien] compile wien2k_11.1 in mkl8.1, fortcom error

[Gerhard Fecher]

in some cases one needs to link the libsvml library to make use of the vector math routines
that is found in the  lib/intel64 directory of the compiler (not in the MKL)

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: Montag, 2. Mai 2011 19:17
Bis: A Mailing list for WIEN2k users
Betreff: Re: [Wien] compile wien2k_11.1 in mkl8.1, fortcom error

It looks like all the problems you are seeing are because you have an
obsolete set of vector routines in your ifort compiler. Two solutions:

a) Update your compiler (recommended). You have version 9.1 whereas
the latest ifort is version 12.X
b) Remove the "-DINTEL_VML" from your compilation options (in the file
OPTIONS in $WIENROOT). You will need to go into siteconfig and change
the compilation options so this goes to all the Makefile routines. You
should then be able to compile lapw1/mixer/etc . They will be a bit
slower, but should work.

N.B., you cannot replace files in mixer with older versions as they do
not exist! The mixer in 11.1 is quite different in some respects from
earlier versions.

2011/5/2 ZhenChen <zchen at blem.ac.cn>:
> Dear  Laurence Marks and Peter Blaha,
> Thank you very much for your kindly suggestions!
> I repaced the c3fft subroutine by the one in wien2k_10.1 as you suggested
> and recompiled lapw2. Then similar fortcom errors occured in the subroutine
> gaunt.f. So I also replaced it by the older one, and then everything is OK!
> As for the error in lapw1:
>
> hamilt.o(.text+0x419a): In function `hamilt_':
> : undefined reference to `vzcis_'
> make[1]: *** [lapw1] Error 1
>
> I also replaced the hamilt.f/o subroutine by the older one, and the error
> disappeared.
> The error measage for mixer  is:
>
> UnPackValues8.o(.text+0xb43): In function `unpackvalues8_':
> : undefined reference to `vdmul_'
> make: *** [mixer] Error 1
>
> In Wien2k_11, there are two different subroutines UnPackValues7 and
> UnPackValues8, but there is only one subroutine UnPackValues in
> Wien2k_10.1, so I don't know how to solve this problem???? Do such errors
> have any impacts on the running processes?  I can run the test case TiC
> successfully!
> I didn't come across other subroutines envolved such errors when the newest
> version is compiled with intel-ifort 9.1 and mkl 8.1.  I also eager to know
> if such replacements with the older subroutines (only the subroutines c3fft,
> gaunt, and hamilt) will influence the calculation results and/or lead to
> some errors???
>
> Finally, I noticed that the interface for ELNES simulations is still TELNES2
> and there are not telnes3 interface in the w2web. I have checked the files
> in SRC_w2web/htdocs/exec, and only have telnes2.pl. There should have
> telnes3.pl or similar files for telnes3 in that fold, am I right???
> Any responses are highly appreciated!
>
>
> 2011-05-02
>       PhD. candidate, Zhen Chen
> ------------------------------
> Beijing Laboratory of Electron Microscopy
> Institute of Physics
> Chinese Academy of Sciences
> P. O. Box 603
> Beijing 100190, China
> Tel: 86-10-82648001
> 　　　　　　　　zchen at blem.ac.cn
>
>>From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
>>Subject: Re: [Wien] compile wien2k_11.1 in mkl8.1, fortcom error
>>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>>Message-ID:
>><Pine.LNX.4.58.1104221610080.20848 at susi.theochem.tuwien.ac.at>
>>Content-Type: text/plain; charset="us-ascii"
>
>>I include a couple of routines, where I noticed problem with very old
>>compilers. I concerns  the use of functions like dsqrt or acos in
>>"parameter" statements as well as some subroutines which are not
>>included in old mkl/vml versions.
>>You can replace the original ones by them.
>>PS: The list of subroutines may not be complete.
>>
>  >                                    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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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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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/
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi
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