No subject
Tue Feb 21 23:01:06 CET 2006
Best wishes,
Chandrika
----- Original Message -----
From: Bagher Ahmadi
To: wien at zeus.theochem.tuwien.ac.at
Cc: sma_hosseini at yahoo.com
Sent: Tuesday, March 28, 2006 12:18 AM
Subject: [Wien] error on optimization
Dear Prof. Blaha and wine2k user
Error on calculation of V. optimization
I have a system Pentium 4, CPU 2.80GHz, 1.00GB of RAM
I have installed the wien2k_06 with Fedora core 3 without any errors.
The compiler options are:
O: -FR -mpl -w -prec_div -pc80 -pad -ip -DINTEL_VML -xB
L: -L/opt/intel/fc/9.0/lib -i-static -lguide_stats -lsvml -lpthread
R: -L/opt/intel/mkl/8.0.1/lib/32 -lmkl_lapack -lmkl_ia32 -lguide -lpthread
For test I did run TiC without any errors. The whole tasks are running well, but when I run the optimize volume it gives the following errors:
GENERATES
STRUCT-FILES AND optimize.job PLEASE CHOOSE ONE OF THE FOLLOWING FEATURES: [1] VARY VOLUME with CONSTANT RATIO A:B:C [2] VARY C/A RATIO with CONSTANT VOLUME (tetr and hex lattices) [3] VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice) [4] VARY B/A RATIO with CONSTANT VOLUME and C/A (orthorh lattice) ******************************************** NUMBER OF STRUCTURE CHANGES ? PLEASE ENTER VALUE 1 (IN %)!
forrtl: severe (59): list-directed I/O syntax error, unit -4, file stdinImage PC Routine Line Source optimize 080997FA Unknown Unknown
Unknownoptimize 08097ECD Unknown Unknown Unknownoptimize 0806FB4D Unknown Unknown Unknownoptimize 0804CFCE Unknown Unknown Unknownoptimize 0804CCFE Unknown Unknown Unknownoptimize 0805BBB3 Unknown Unknown Unknownoptimize 0805B376 Unknown Unknown Unknownoptimize 0804A801 Unknown Unknown Unknownoptimize 0804A56D Unknown
Unknown Unknownoptimize 08049BC5 Unknown Unknown Unknownlibc.so.6 009DBE33 Unknown Unknown Unknownoptimize 08049B01 Unknown Unknown Unknown0.002u 0.003s 0:00.04 0.0% 0+0k 0+0io 4pf+0werror: command /root/wien2k/optimize optimize.def failed I wonder, may I ask, could you please any one help me and let me know what the problems is? Or any comments?
Thanks in advance and best wishes
B. Ahmadi
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<DIV><FONT face=3DArial size=3D2>Hello Bagher,</FONT></DIV>
<DIV><FONT face=3DArial size=3D2>Which option did you choose and did you =
enter the=20
number of structure changes?</FONT></DIV>
<DIV><FONT face=3DArial size=3D2>From your message it appears you might =
have made a=20
mistake in this part. If you give more information about the actual =
values you=20
provided for volume changes, the problem might be more easily=20
traceable.</FONT></DIV>
<DIV><FONT face=3DArial size=3D2>Best wishes,</FONT></DIV>
<DIV><FONT face=3DArial size=3D2>Chandrika</FONT></DIV>
<BLOCKQUOTE=20
style=3D"PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; =
BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">
<DIV style=3D"FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV=20
style=3D"BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: =
black"><B>From:</B>=20
<A title=3Dbagher_193 at yahoo.co.uk =
href=3D"mailto:bagher_193 at yahoo.co.uk">Bagher=20
Ahmadi</A> </DIV>
<DIV style=3D"FONT: 10pt arial"><B>To:</B> <A=20
title=3Dwien at zeus.theochem.tuwien.ac.at=20
=
href=3D"mailto:wien at zeus.theochem.tuwien.ac.at">wien at zeus.theochem.tuwien=
.ac.at</A>=20
</DIV>
<DIV style=3D"FONT: 10pt arial"><B>Cc:</B> <A =
title=3Dsma_hosseini at yahoo.com=20
href=3D"mailto:sma_hosseini at yahoo.com">sma_hosseini at yahoo.com</A> =
</DIV>
<DIV style=3D"FONT: 10pt arial"><B>Sent:</B> Tuesday, March 28, 2006 =
12:18=20
AM</DIV>
<DIV style=3D"FONT: 10pt arial"><B>Subject:</B> [Wien] error on=20
optimization</DIV>
<DIV><BR></DIV>
<DIV class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><FONT =
face=3D"Times New Roman"=20
size=3D3>Dear Prof. Blaha and wine2k user</FONT></DIV>
<DIV class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><FONT =
face=3D"Times New Roman"=20
size=3D3>Error on calculation of V. optimization</FONT></DIV>
<DIV class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><o:p><FONT=20
face=3D"Times New Roman" size=3D3> </FONT></o:p></DIV>
<DIV class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><FONT =
face=3D"Times New Roman"=20
size=3D3>I have a system Pentium 4, CPU 2.80GHz, 1.00GB of =
RAM</FONT></DIV>
<DIV class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><FONT =
face=3D"Times New Roman"=20
size=3D3>I have installed the wien2k_06 with Fedora core 3 without any =
errors.</FONT></DIV>
<DIV class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><FONT =
face=3D"Times New Roman"=20
size=3D3>The compiler options are:</FONT></DIV>
<DIV class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><FONT =
face=3D"Times New Roman"=20
size=3D3 !>O: -FR =96mpl =96w =96prec_div =96pc80 =96pad =96ip =
=96DINTEL_VML =96xB</FONT></DIV>
<DIV class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><FONT =
face=3D"Times New Roman"=20
size=3D3>L: -L/opt/intel/fc/9.0/lib =96i-static =96lguide_stats =
=96lsvml=20
=96lpthread</FONT></DIV>
<DIV class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><FONT =
face=3D"Times New Roman"=20
size=3D3>R: -L/opt/intel/mkl/8.0.1/lib/32 =96lmkl_lapack =96lmkl_ia32 =
=96lguide=20
=96lpthread</FONT></DIV>
<DIV class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><o:p><FONT=20
face=3D"Times New Roman" size=3D3> </FONT></o:p></DIV>
<DIV class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><FONT =
face=3D"Times New Roman"=20
size=3D3>For test I did run TiC without any errors. The whole tasks =
are running=20
well, but<SPAN style=3D"mso-spacerun: yes"> </SPAN>when I run =
the optimize=20
volume it gives the following errors:</FONT></DIV>
<DIV class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><o:p><FONT=20
face=3D"Times New Roman" size=3D3> </FONT></o:p></DIV><PRE><SPAN =
style=3D"mso-spacerun: yes"> </SPAN>GENERATES
STRUCT-FILES AND optimize.job</PRE><PRE> PLEASE CHOOSE ONE OF THE =
FOLLOWING FEATURES:</PRE><PRE> </PRE><PRE><SPAN style=3D"mso-spacerun: =
yes"> </SPAN>[1]<SPAN style=3D"mso-spacerun: yes"> =
</SPAN>VARY VOLUME with CONSTANT RATIO A:B:C</PRE><PRE> [2]<SPAN =
style=3D"mso-spacerun: yes"> </SPAN>VARY C/A RATIO with CONSTANT =
VOLUME (tetr and hex lattices)</PRE><PRE> [3]<SPAN =
style=3D"mso-spacerun: yes"> </SPAN>VARY C/A RATIO with CONSTANT =
VOLUME and B/A (orthorh lattice)</PRE><PRE> [4]<SPAN =
style=3D"mso-spacerun: yes"> </SPAN>VARY B/A RATIO with CONSTANT =
VOLUME and C/A (orthorh lattice)</PRE><PRE> </PRE><PRE><SPAN =
style=3D"mso-spacerun: =
yes"> </SPAN>********************************************</PRE><PRE>=
</PRE><PRE><SPAN style=3D"mso-spacerun: yes"> </SPAN>NUMBER OF =
STRUCTURE CHANGES ?</PRE><PRE> PLEASE ENTER VALUE<SPAN =
style=3D"mso-spacerun: =
yes"> =
</SPAN>1 (IN %)<SPAN style=3D"mso-spacerun: yes">!
</SPAN></PRE><PRE>forrtl: severe (59): list-directed I/O syntax error, =
unit -4, file stdin</PRE><PRE>Image<SPAN style=3D"mso-spacerun: =
yes"> &n=
bsp; </SPAN>PC<SPAN style=3D"mso-spacerun: =
yes"> </SPAN>Routine<SPAN =
style=3D"mso-spacerun: =
yes"> =
</SPAN>Line<SPAN style=3D"mso-spacerun: =
yes"> </SPAN>Source<SPAN =
style=3D"mso-spacerun: =
yes"> &n=
bsp; </SPAN></PRE><PRE>optimize<SPAN style=3D"mso-spacerun: =
yes"> =
</SPAN>080997FA<SPAN style=3D"mso-spacerun: yes"> =
</SPAN>Unknown<SPAN style=3D"mso-spacerun: =
yes"> &n=
bsp; </SPAN>Unknown<SPAN style=3D"mso-spacerun: yes">
</SPAN>Unknown</PRE><PRE>optimize<SPAN style=3D"mso-spacerun: =
yes"> =
</SPAN>08097ECD<SPAN style=3D"mso-spacerun: yes"> =
</SPAN>Unknown<SPAN style=3D"mso-spacerun: =
yes"> &n=
bsp; </SPAN>Unknown<SPAN style=3D"mso-spacerun: yes"> =
</SPAN>Unknown</PRE><PRE>optimize<SPAN style=3D"mso-spacerun: =
yes"> =
</SPAN>0806FB4D<SPAN style=3D"mso-spacerun: yes"> =
</SPAN>Unknown<SPAN style=3D"mso-spacerun: =
yes"> &n=
bsp; </SPAN>Unknown<SPAN style=3D"mso-spacerun: yes"> =
</SPAN>Unknown</PRE><PRE>optimize<SPAN style=3D"mso-spacerun: =
yes"> =
</SPAN>0804CFCE<SPAN style=3D"mso-spacerun: yes"> =
</SPAN>Unknown<SPAN style=3D"mso-spacerun: =
yes"> &n=
bsp; </SPAN>Unknown<SPAN style=3D"mso-spacerun: yes"> =
</SPAN>Unknown</PRE><PRE>optimize<SPAN style=3D"mso-spacerun: =
yes"> =
</SPAN>0804CCFE<SPAN style=3D"mso-spacerun: yes"> =
</SPAN>Unknown<SPAN style=3D"mso-spacerun: =
yes"> &n=
bsp; </SPAN>Unknown<SPAN style=3D"mso-spacerun: yes"> =
</SPAN>Unknown</PRE><PRE>optimize<SPAN style=3D"mso-spacerun: =
yes"> </SPAN><SPAN =
style=3D"mso-spacerun: yes"> </SPAN>0805BBB3<SPAN =
style=3D"mso-spacerun: yes"> </SPAN>Unknown<SPAN =
style=3D"mso-spacerun: =
yes"> &n=
bsp; </SPAN>Unknown<SPAN style=3D"mso-spacerun: yes"> =
</SPAN>Unknown</PRE><PRE>optimize<SPAN style=3D"mso-spacerun: =
yes"> =
</SPAN>0805B376<SPAN style=3D"mso-spacerun: yes"> =
</SPAN>Unknown<SPAN style=3D"mso-spacerun: =
yes"> &n=
bsp; </SPAN>Unknown<SPAN style=3D"mso-spacerun: yes"> =
</SPAN>Unknown</PRE><PRE>optimize<SPAN style=3D"mso-spacerun: =
yes"> =
</SPAN>0804A801<SPAN style=3D"mso-spacerun: yes"> =
</SPAN>Unknown<SPAN style=3D"mso-spacerun: =
yes"> &n=
bsp; </SPAN>Unknown<SPAN style=3D"mso-spacerun: yes"> =
</SPAN>Unknown</PRE><PRE>optimize<SPAN style=3D"mso-spacerun: =
yes"> =
</SPAN>0804A56D<SPAN style=3D"mso-spacerun: yes"> =
</SPAN>Unknown<SPAN style=3D"mso-spacerun: =
yes"> &n=
bsp;
</SPAN>Unknown<SPAN style=3D"mso-spacerun: yes"> =
</SPAN>Unknown</PRE><PRE>optimize<SPAN style=3D"mso-spacerun: =
yes"> =
</SPAN>08049BC5<SPAN style=3D"mso-spacerun: yes"> =
</SPAN>Unknown<SPAN style=3D"mso-spacerun: =
yes"> &n=
bsp; </SPAN>Unknown<SPAN style=3D"mso-spacerun: yes"> =
</SPAN>Unknown</PRE><PRE>libc.so.6<SPAN style=3D"mso-spacerun: =
yes"> =
</SPAN>009DBE33<SPAN style=3D"mso-spacerun: yes"> =
</SPAN>Unknown<SPAN style=3D"mso-spacerun: =
yes"> &n=
bsp; </SPAN>Unknown<SPAN style=3D"mso-spacerun: yes"> =
</SPAN>Unknown</PRE><PRE>optimize<SPAN style=3D"mso-spacerun: =
yes"> =
</SPAN>08049B01<SPAN style=3D"mso-spacerun: yes"> =
</SPAN>Unknown<SPAN style=3D"mso-s: =
yes"> &n=
bsp; </SPAN>Unknown<SPAN style=3D"mso-spacerun: yes"> =
</SPAN>Unknown</PRE><PRE>0.002u 0.003s 0:00.04 0.0%<SPAN =
style=3D"mso-tab-count: 1"> </SPAN>0+0k 0+0io =
4pf+0w</PRE><PRE>error: command<SPAN style=3D"mso-spacerun: =
yes"> </SPAN>/root/wien2k/optimize optimize.def<SPAN =
style=3D"mso-spacerun: yes"> =
</SPAN>failed</PRE><PRE><o:p> </o:p></PRE>
<DIV class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><FONT =
face=3D"Times New Roman"=20
size=3D3>I wonder, may I ask, could you please any one help me and let =
me know=20
what the problems is? Or any comments?</FONT></DIV>
<DIV class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><o:p><FONT=20
face=3D"Times New Roman" size=3D3> </FONT></o:p></DIV>
<DIV class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><FONT =
face=3D"Times New Roman"=20
size=3D3>Thanks in advance and best wishes</FONT></DIV>
<DIV class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><F! size=3D"3"=20
face=3D"Times New Roman" ONT>B. Ahmadi</FONT></DIV>
<P>
<HR SIZE=3D1>
<FONT face=3DArial size=3D2>How much free photo storage do you get? =
Store your=20
holiday snaps for FREE with Yahoo! Photos. <A=20
=
href=3D"http://us.rd.yahoo.com/mail/uk/taglines/yahoo_com/photos/*http://=
uk.photos.yahoo.com/"><B>Get=20
Yahoo! Photos</B></A></FONT>=20
<P>
<HR>
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