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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Hello Molpro users,</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>We are trying to run the ./configure script for putting
serial molpro on the master node of our Beowulf cluster (2 intel 32 bit xeon
processors per node).</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>We have Red Hat Linux 3.2.2-5, and we are using the ifc v
8.0 fortran compiler. </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>With the advice given me by Nick Wilson, I can now run the
configure script. Thanks for that. </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>However, when I run the configure script, it at no point gives
me a prompt to ask whether I wish to use system blas libraries or not- instead
immediately searching for the system blas libraries, as follows:</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>$ ./configure -k token.txt -ifc</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>Building program for processor
type=p4</span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>Program may not run on
amd64/athlon/p3 systems</span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>You can choose another processor
type using the amd64|athlon|p3 options</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>Machine architecture is unix unix-i4
unix-linux</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>File size greater than 2GB allowed</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>Using Intel Fortran compiler (ifc
for ia32) version 8</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>searching for blas libraries...</span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>found blaslib -L/usr/lib
-lblas -Wl,-rpath,/usr/lib</span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>found blaslib -L/usr/lib
-lcblas -lf77blas -latlas -Wl,-rpath,/usr/lib</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>blaslibold=-L/usr/lib -lcblas
-lf77blas -latlas -Wl,-rpath,/usr/lib</span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>plese select blas library from above
list</span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>(default -L/usr/lib -lcblas
-lf77blas -latlas -Wl,-rpath,/usr/lib ):</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>lib=/usr/lib</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>searching for atlas lapack
library...</span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>found lapacklib -L/usr/lib -llapack
-Wl,-rpath,/usr/lib</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>plese select lapack library from
above list</span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>(default -L/usr/lib -llapack -Wl,-rpath,/usr/lib
):</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> Object
library exists</span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>Enter max number of atoms [ 200]:</span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>Enter max number of valence orbitals
[ 300]:</span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>Enter max number of basis functions
[2000]:</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>If you wish to use a system BLAS
library, please give the maximum</span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>level (0, 1, 2, 3) of BLAS to be
supplied by the system</span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>(default 3):</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>if I accept the defaults, then I get the following error
after lots of compiling steps when I run the gmake. I should note that
this error is the same whether or not I choose ‘0’ or ‘3’
for the level of BLAS to be supplied to the system:</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>molver.f: compiling ... done</span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>linking
/home/mjp/chmdrgl/molpro/molpro2002.6/bin/molpros_2002_6_i4_p4.exe</span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>link failed</span></font></p>
<p class=MsoNormal style='margin-left:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>/opt/intel/compiler80/ia32/bin/ifc
-pc 64 -auto -autodouble -Vaxlib -Wl,-rpath,/usr/lib -Wl,-rpath,/usr/lib -w -O3
-Wl,-rpath,/opt/intel/compiler80/ia32/lib -o /home/mjp/chmdrgl/molpro/molpro2002.6/bin/molpros_2002_6_i4_p4.exe
molver.o molpro.o -L/home/mjp/chmdrgl/molpro/molpro2002.6/lib -lmolpro -lgks0
-L/usr/lib -llapack -L/usr/lib -lcblas -lf77blas -latlas -lz</span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>ifc: warning: The Intel Fortran
driver is now named ifort. You can suppress this message with '-quiet'</span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>/usr/bin/ld: cannot find -lcblas</span></font></p>
<p class=MsoNormal style='text-indent:36.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>gmake: ***
[bin/molpros_2002_6_i4_p4.exe] Error 1</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>so it seems like the standard molpro blas libraries cant be
identified. So I tried 3 different things: </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>(1) I went to <a href="http://www.molpro.net/blaslibs">www.molpro.net/blaslibs</a>
in order to download the mkl_prod-5[1].1-2.tar file, and I unpacked it in the blaslib
directory </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>(2) I went to the atlas page and unpacked the atlas3.6.0_Linux_P4SSE2.tgz
in the blaslib directory. </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>In both cases (1) and (2), i still get the same configure
prompt sequence, and the same gmake error- so it seems like the configure
script cant see these libraries. </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>(3) I tried the command ‘wget --cut-dirs=1 -nH -np -r <a
href="http://www.molpro.net/blaslibs">http://www.molpro.net/blaslibs</a>’
as instructed by the installation manual, and I get a message telling me that authorization
failed- despite the fact that I am able to download patches from the molpro
site without a problem.</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Any advice that anyone would have for circumventing this
problem would (again) be very much appreciated.</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Thanks very much,</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>dave glowacki</span></font></p>
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