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

[ZhenChen]

Dear P. Blaha, 
I am sorry, I had an error in my last email:
In fact, I couldn't run the test case TiC smoothly!!!
My new environment pointing to wien2k_11 didn't work, and I actually used the version of wien2k_10 when testing. When I really executed wien2k_11, the error occured in mixer. In fact, I even didn't create the execuable file "mixer"!!! Then, I came back to the folder SRC_mixer, and recompiled the mixer, the error measages are below:

mixer.o(.text+0x52bc): In function `MAIN__':
: undefined reference to `vdadd_'
mixer.o(.text+0x556f): In function `MAIN__':
: undefined reference to `vdadd_'
mixer.o(.text+0x6d10): In function `MAIN__':
: undefined reference to `vdadd_'
mixer.o(.text+0x8248): In function `MAIN__':
: undefined reference to `vdadd_'
mixer.o(.text+0x82e2): In function `MAIN__':
: undefined reference to `vdadd_'
mixer.o(.text+0xe923): more undefined references to `vdadd_' follow
qmix8.o(.text+0x213a): In function `qmix8_':
: undefined reference to `vdsub_'
qmix8.o(.text+0x25af): In function `qmix8_':
: undefined reference to `vdadd_'
UnPackValues8.o(.text+0xb43): In function `unpackvalues8_':
: undefined reference to `vdmul_'
make: *** [mixer] Error 1

2011-05-02



ZhenChen
陈震 
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
  



发件人： ZhenChen
发送时间： 2011-05-02 23:02:25
收件人： wien
抄送： 
主题： Re: compile wien2k_11.1 in mkl8.1, fortcom error

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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