No subject


Thu Jan 24 11:04:23 CET 2008


I changed some paths and options,


O: -FR -w -mp1 -prec_div -pad -ip -O3 -xT -DINTEL_VML

L: $(FOPT) -L/opt/intel/fce/10.1.008/lib -i-static -Bstatic =
-lguide_stats -
lsvml -Bdynamic -lpthread

R: -L/opt/intel/mkl/10.0.1.014/lib/em64t -Bstatic -lmkl_lapack =
-lmkl_em64t -
lguide -Bdynamic -lpthread

=20

It works better than 1st configuration. But after making structure
file(following the user guide), I cannot run the SCF calculation with =
error.

The errors are,

  _____ =20

[STDOUT]

FORTRAN STOP  LAPW0 END

> stop error

=20

[TiC.dayfile]

Calculating TiC in /data/wien2k_data/lapw/TiC

on G2MAT with PID 20754

=20

    start       (2008. 03. 12. (?? 11:51:32 KST) with lapw0 (40/99 to =
go)

=20

    cycle 1     (2008. 03. 12. (?? 11:51:32 KST)       (40/99 to go)

=20

>   lapw0       (11:51:32) 2.423u 0.052s 0:02.48 99.5%  0+0k 0+0io =
0pf+0w

>   lapw1       (11:51:34) Abort

1.469u 1.036s 0:00.65 383.0%    0+0k 0+0io 0pf+0w

error: command   /usr/local/wien2k/lapw1 lapw1.def   failed

=20

>   stop error

  _____ =20

How could I compile this program successfully?

I did several options after compile failure on system. But in did not =
work
at all.

=20

=20

=20

Any helps on the question, would be appreciated.

=20


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<body lang=3DKO link=3Dblue vlink=3Dpurple>

<div class=3DSection1>

<p class=3DMsoNormal><span lang=3DEN-US>Dear all Wien2k users, =
<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>I`m trying to install wien2k =
version 8,
with Intel fortran compiler with MKL but encounter a problem with =
library (I
guess).<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>Intel compiler version: =
10.1.008<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>MKL version: =
10.0.1.014<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>System: Dell precision 690 with =
16G ram and
Xeon 5300 dual quad core (8 cpu)<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>OS: Redhat Enterprise4 =
2.6.9-67.0.4.ELsmp<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>The following is what I did to =
compile
wien2k on my system.<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>I changed flags a little, =
<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoListParagraph =
style=3D'margin-left:38.0pt;mso-para-margin-left:0gd;
text-indent:-18.0pt;mso-list:l1 level1 lfo1'><![if !supportLists]><span
lang=3DEN-US><span style=3D'mso-list:Ignore'>1)<span style=3D'font:7.0pt =
"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
</span></span></span><![endif]><span lang=3DEN-US>Almost like default =
setting in
siteconfig_lapw<o:p></o:p></span></p>

<p class=3DMsoNormal><b><span lang=3DEN-US>O: -FR -mp1 -w -prec_div =
-pc80 -pad &#8211;ip &#8211;DINTEL_VML<o:p></o:p></span></b></p>

<p class=3DMsoNormal><b><span lang=3DEN-US>L: $(FOPT)
-L/opt/intel/mkl/10.0.1.014/lib/em64t<o:p></o:p></span></b></p>

<p class=3DMsoNormal><b><span lang=3DEN-US>R: -lmkl_lapack -lmkl_em64t =
-lguide
-lvml &#8211;lphtread<o:p></o:p></span></b></p>

<p class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>After compile process, I found =
that it did
not work at all.<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoListParagraph =
style=3D'margin-left:38.0pt;mso-para-margin-left:0gd;
text-indent:-18.0pt;mso-list:l1 level1 lfo1'><![if !supportLists]><span
lang=3DEN-US><span style=3D'mso-list:Ignore'>2)<span style=3D'font:7.0pt =
"Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
</span></span></span><![endif]><span lang=3DEN-US>Another =
options<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>Therefore I tried another =
configuration.<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>From the text, =A1=B0How to =
compile Wien2k=A1=B1 =
(http://www.ghfecher.de/html/bandstructure.html)<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>I changed some paths and =
options,<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US><br>
<b>O: -FR -w -mp1 -prec_div -pad -ip -O3 -xT =
-DINTEL_VML<o:p></o:p></b></span></p>

<p class=3DMsoNormal><b><span lang=3DEN-US>L: $(FOPT) =
-L/opt/intel/fce/10.1.008/lib
-i-static -Bstatic -lguide_stats -lsvml -Bdynamic =
-lpthread<o:p></o:p></span></b></p>

<p class=3DMsoNormal><b><span lang=3DEN-US>R: =
-L/opt/intel/mkl/10.0.1.014/lib/em64t
-Bstatic -lmkl_lapack -lmkl_em64t -lguide -Bdynamic =
-lpthread<o:p></o:p></span></b></p>

<p class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>It works better than =
1<sup>st</sup> configuration.
But after making structure file(following the user guide), I cannot run =
the SCF
calculation with error.<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>The errors =
are,<o:p></o:p></span></p>

<div class=3DMsoNormal align=3Dcenter style=3D'text-align:center'><span =
lang=3DEN-US>

<hr size=3D2 width=3D"100%" align=3Dcenter>

</span></div>

<p class=3DMsoNormal><span lang=3DEN-US>[STDOUT]<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>FORTRAN STOP&nbsp; LAPW0 =
END<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>&gt; stop =
error<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal><span =
lang=3DEN-US>[TiC.dayfile]<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>Calculating TiC in
/data/wien2k_data/lapw/TiC<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>on G2MAT with PID =
20754<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>&nbsp;<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>&nbsp;&nbsp;&nbsp;
start&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; (2008. 03. 12. (?? 11:51:32 =
KST) with
lapw0 (40/99 to go)<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>&nbsp;<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>&nbsp;&nbsp;&nbsp; cycle
1&nbsp;&nbsp;&nbsp;&nbsp; (2008. 03. 12. (?? 11:51:32
KST)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; (40/99 to =
go)<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>&nbsp;<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>&gt;&nbsp;&nbsp;
lapw0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; (11:51:32) 2.423u 0.052s =
0:02.48
99.5%&nbsp; 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>&gt;&nbsp;&nbsp; =
lapw1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
(11:51:34) Abort<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>1.469u 1.036s 0:00.65
383.0%&nbsp;&nbsp;&nbsp; 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>error: command&nbsp;&nbsp;
/usr/local/wien2k/lapw1 lapw1.def&nbsp;&nbsp; =
failed<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>&nbsp;<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>&gt;&nbsp;&nbsp; stop =
error<o:p></o:p></span></p>

<div class=3DMsoNormal align=3Dcenter style=3D'text-align:center'><span =
lang=3DEN-US>

<hr size=3D2 width=3D"100%" align=3Dcenter>

</span></div>

<p class=3DMsoNormal><span lang=3DEN-US>How could I compile this program =
successfully?<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>I did several options after =
compile failure
on system. But in did not work at all.<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US>Any helps on the question, would =
be
appreciated.<o:p></o:p></span></p>

<p class=3DMsoNormal><span lang=3DEN-US><o:p>&nbsp;</o:p></span></p>

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