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face=Verdana color=#000000 size=2>
<DIV>
<DIV>Dear P. Blaha, </DIV>
<DIV>I am sorry, I had an error in my last email:</DIV>
<DIV>In fact, I couldn't run the test case TiC smoothly!!!</DIV>
<DIV>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:</DIV>
<DIV> </DIV>
<DIV>mixer.o(.text+0x52bc): In function `MAIN__':</DIV>
<DIV>: undefined reference to `vdadd_'</DIV>
<DIV>mixer.o(.text+0x556f): In function `MAIN__':</DIV>
<DIV>: undefined reference to `vdadd_'</DIV>
<DIV>mixer.o(.text+0x6d10): In function `MAIN__':</DIV>
<DIV>: undefined reference to `vdadd_'</DIV>
<DIV>mixer.o(.text+0x8248): In function `MAIN__':</DIV>
<DIV>: undefined reference to `vdadd_'</DIV>
<DIV>mixer.o(.text+0x82e2): In function `MAIN__':</DIV>
<DIV>: undefined reference to `vdadd_'</DIV>
<DIV>mixer.o(.text+0xe923): more undefined references to `vdadd_' follow</DIV>
<DIV>qmix8.o(.text+0x213a): In function `qmix8_':</DIV>
<DIV>: undefined reference to `vdsub_'</DIV>
<DIV>qmix8.o(.text+0x25af): In function `qmix8_':</DIV>
<DIV>: undefined reference to `vdadd_'</DIV>
<DIV>UnPackValues8.o(.text+0xb43): In function `unpackvalues8_':</DIV>
<DIV>: undefined reference to `vdmul_'</DIV>
<DIV>make: *** [mixer] Error 1</DIV></DIV>
<DIV> </DIV>
<DIV><FONT face=Verdana color=#c0c0c0 size=2>2011-05-02</FONT></DIV>
<DIV align=left>
<HR style="WIDTH: 100px" color=#b5c4df SIZE=1>
</DIV>
<DIV><FONT face=Verdana color=#c0c0c0 size=2><SPAN>ZhenChen</SPAN></FONT></DIV>
<DIV>陈震 </DIV>
<DIV style="TEXT-INDENT: 6em">Zhen Chen</DIV>
<DIV>
<DIV>------------------------------</DIV>
<DIV>
<DIV>Beijing Laboratory of Electron Microscopy </DIV>
<DIV>Institute of Physics </DIV>
<DIV>Chinese Academy of Sciences</DIV>
<DIV>P. O. Box 603 </DIV>
<DIV>Beijing 100190, China</DIV>
<DIV>Tel: 86-10-82648001</DIV>
<DIV> zchen@blem.ac.cn</DIV></DIV> </DIV>
<HR color=#b5c4df SIZE=1>
<DIV><FONT face=Verdana size=2><STRONG>发件人：</STRONG> ZhenChen</FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>发送时间：</STRONG>
2011-05-02 23:02:25</FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>收件人：</STRONG> wien</FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>抄送：</STRONG> </FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>主题：</STRONG> Re: compile wien2k_11.1 in
mkl8.1, fortcom error</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Verdana size=2>
<DIV><FONT face=Verdana size=2>Dear Laurence Marks and Peter
Blaha,</FONT></DIV>
<DIV style="TEXT-INDENT: 2em">Thank you very much for your kindly suggestions!
</DIV>
<DIV style="TEXT-INDENT: 2em">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! </DIV>
<DIV style="TEXT-INDENT: 2em">As for the error in lapw1:</DIV>
<DIV style="TEXT-INDENT: 2em"> </DIV>
<DIV style="TEXT-INDENT: 2em">
<DIV>hamilt.o(.text+0x419a): In function `hamilt_':</DIV>
<DIV>: undefined reference to `vzcis_'</DIV>
<DIV>make[1]: *** [lapw1] Error 1</DIV>
<DIV> </DIV>
<DIV>I also replaced the hamilt.f/o subroutine by the older one, and the error
disappeared.</DIV>
<DIV>The error measage for mixer is: </DIV>
<DIV> </DIV>
<DIV>
<DIV>UnPackValues8.o(.text+0xb43): In function `unpackvalues8_':</DIV>
<DIV>: undefined reference to `vdmul_'</DIV>
<DIV>make: *** [mixer] Error 1</DIV>
<DIV> </DIV>
<DIV>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!</DIV></DIV>
<DIV>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???</DIV></DIV>
<DIV style="TEXT-INDENT: 2em"> </DIV>
<DIV style="TEXT-INDENT: 2em">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???</DIV>
<DIV style="TEXT-INDENT: 2em">Any responses are highly appreciated!</DIV>
<DIV style="TEXT-INDENT: 2em"> </DIV>
<DIV style="TEXT-INDENT: 2em"><FONT face=Verdana size=2></FONT> </DIV>
<DIV align=left><FONT face=Verdana color=#c0c0c0 size=2>2011-05-02
</FONT></DIV><FONT face=Verdana size=2>
<DIV>
<DIV> PhD. candidate, Zhen
Chen</DIV>
<DIV>------------------------------</DIV>
<DIV>
<DIV>Beijing Laboratory of Electron Microscopy </DIV>
<DIV>Institute of Physics </DIV>
<DIV>Chinese Academy of Sciences</DIV>
<DIV>P. O. Box 603 </DIV>
<DIV>Beijing 100190, China</DIV>
<DIV>Tel: 86-10-82648001</DIV>
<DIV> <A href="mailto:zchen@blem.ac.cn">zchen@blem.ac.cn</A></DIV>
<DIV> </DIV>
<DIV>
<DIV>
<DIV>>From: Peter Blaha <pblaha@theochem.tuwien.ac.at></DIV>
<DIV>>Subject: Re: [Wien] compile wien2k_11.1 in mkl8.1, fortcom error</DIV>
<DIV>>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at></DIV>
<DIV>>Message-ID:</DIV>
<DIV>><Pine.LNX.4.58.1104221610080.20848@susi.theochem.tuwien.ac.at></DIV>
<DIV>>Content-Type: text/plain; charset="us-ascii"</DIV></DIV>
<DIV> </DIV>
<DIV>>I include a couple of routines, where I noticed problem with very old </DIV>
<DIV>>compilers. I concerns the use of functions like dsqrt or acos in </DIV>
<DIV>>"parameter" statements as well as some subroutines which are not </DIV>
<DIV>>included in old mkl/vml versions.</DIV>
<DIV>>You can replace the original ones by them.</DIV>
<DIV>>PS: The list of subroutines may not be complete.</DIV>
<DIV>></DIV>
<DIV>
<DIV> > P.Blaha</DIV>
<DIV>>--------------------------------------------------------------------------</DIV>
<DIV>>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna</DIV>
<DIV>>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698</DIV>
<DIV>>Email: blaha@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/</DIV>
<DIV>>--------------------------------------------------------------------------</DIV></DIV></DIV></DIV></DIV></FONT></FONT></DIV></FONT></BODY></HTML>