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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 style='margin-left:36.0pt'><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'>Since my previous message, I have installed the mkl
libraries from <a href="http://www.molpro.net/blaslibs">www.molpro.net/blaslibs</a>
in the default directory.</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>When I run the configure script, I get the following:</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'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>$ ./configure -k token.txt -ifc -p4</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'>Machine architecture is unix unix-i4
unix-linux</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'> </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'>File size greater than 2GB allowed</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'> </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'>Using Intel Fortran compiler (ifc
for ia32) version 8</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'> </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'>searching for blas libraries...</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'>found blaslib -L/usr/lib
-lblas -Wl,-rpath,/usr/lib</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'>found blaslib -L/usr/lib
-lcblas -lf77blas -latlas -Wl,-rpath,/usr/lib</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'>found blaslib
-L/opt/intel/mkl/lib/32 -lmkl_p4 -Wl,-rpath,/opt/intel/mkl/lib/32</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'> </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'>blaslibold=-L/opt/intel/mkl/lib/32
-lmkl_p4 -Wl,-rpath,/opt/intel/mkl/lib/32</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'>plese select blas library from above
list</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'>(default -L/opt/intel/mkl/lib/32
-lmkl_p4 -Wl,-rpath,/opt/intel/mkl/lib/32 ):</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'> </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'>lib=/opt/intel/mkl/lib/32</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'> </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'>searching for mkl lapack library...</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'>found lapacklib
-L/opt/intel/mkl/lib/32 -lmkl_lapack -Wl,-rpath,/opt/intel/mkl/lib/32</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'> </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'>plese select lapack library from
above list</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'>(default -L/opt/intel/mkl/lib/32 -lmkl_lapack
-Wl,-rpath,/opt/intel/mkl/lib/32 ):</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'> </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'>Object library exists</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'>Enter max number of atoms [ 200]:</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'>Enter max number of valence orbitals
[ 300]:</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'>Enter max number of basis functions
[2000]:</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'> </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'>If you wish to use a system BLAS
library, please give the maximum</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'>level (0, 1, 2, 3) of BLAS to be
supplied by the system</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'>(default 3):</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'> </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'>Installed binaries directory [/usr/local/bin]</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'> </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'>Installed auxiliary directory
[/usr/local/lib/molpro-Linux-i686-i4-2002.6]</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'> </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'>old CONFIG saved as CONFIG.old</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'>parse-i686-pc-linux-gnu-i4.o.gz is
your object.</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'>CONFIG file created; please inspect
and edit if necessary before proceeding
</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Now, whether or not I select ‘0’ or ‘3’ for the
level of BLAS to be supplied to the system, I get the following after a gmake:</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>-----</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>everything is o.k.</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>-----</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Installed patches: absoft_opt1 absoft_quad acml alaska_ff altix_reshape
amd64_ifc_i8_blas4a ampr blas_mkl_ia32 bug594 cardiff_doc cardiff_driver cidps_orthp
ciexit cioccsym citation compress config_pathscale configure_xeon coreocc corlsi
darwin_conf defbas_update depositpatch dft_orbital_hi displace4 doc_module1
doc_module2 dplace email enest_dummy erel_variables fcibig fix956b fix_kraft1 fujitsu_conf
fujitsu-ssl2 ga_conflict2 hpux1131 ia64_efc81 ia64root_check ia64_static ifc_bug
intel9b kext_mpp lapack_init lapi_configure largefiles lsint lvec merge_orbdom
mkl60 mkl61 mkl721cluster modelopt molden_orbital_normalization mpp_string mpputil
multi_dens mxm_fujitsu mxmsu natorb nec_parse opteron2 opteron6 opteron_conf
opteron_parse2 optg_inactive orbdom_format parse_i686_i4_compat parse_ia64
parse_x86_64_i4 patcher_printf pathf90 pbs_nodelist pgf_c2h4_ksfreq pname_intsize
posinp project_dav prop_qm pseudo_libmol2 readop_multipole_nps riblcc_inout rpm_key
scfocc scfocc2 sse2 sun_forte8 sx_updates tran3_core_restart uncompress updui_trap_overflow
void_dlnu wrapper_makefile xlf9a xlf_ndi2</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>molver.f: compiling ... done</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>linking
/home/mjp/chmdrgl/molpro/molpro2002.6/bin/molpros_2002_6_i4_p4.exe</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>link failed</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>/opt/intel/compiler80/ia32/bin/ifc -pc 64 -auto -autodouble -Vaxlib
-Wl,-rpath,/opt/intel/mkl/lib/32 -Wl,-rpath,/opt/intel/mkl/lib/32 -w -O3
-Wl,-rpath,/opt/intel/compiler80/ia32/lib -openmp -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/opt/intel/mkl/lib/32 -lmkl_lapack -L/opt/intel/mkl/lib/32 -lmkl_p4 -lz</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>ifc: warning: The Intel Fortran driver is now named ifort. You
can suppress this message with '-quiet'</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>/opt/intel/mkl/lib/32/libmkl_lapack.a(mkl32_support.o)(.text+0x3f): In
function `mkl_strcpy__':</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>: undefined reference to `s_copy'</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>/opt/intel/mkl/lib/32/libmkl_lapack.a(mkl32_support.o)(.text+0xc5): In
function `mkl_strcat2__':</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>: undefined reference to `s_cat'</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>/opt/intel/mkl/lib/32/libmkl_lapack.a(mkl32_support.o)(.text+0xe4): In
function `mkl_c_sqrt__':</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>: undefined reference to `c_sqrt'</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>/opt/intel/mkl/lib/32/libmkl_lapack.a(mkl32_support.o)(.text+0x100): In
function `mkl_c_exp__':</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>: undefined reference to `c_exp'</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>/opt/intel/mkl/lib/32/libmkl_lapack.a(mkl32_support.o)(.text+0x11f): In
function `mkl_c_abs__':</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>: undefined reference to `c_abs'</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>/opt/intel/mkl/lib/32/libmkl_lapack.a(mkl32_support.o)(.text+0x2f0): In
function `mkl_z_sqrt__':</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>: undefined reference to `z_sqrt'</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>/opt/intel/mkl/lib/32/libmkl_lapack.a(mkl32_support.o)(.text+0x310): In
function `mkl_z_exp__':</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>: undefined reference to `z_exp'</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>/opt/intel/mkl/lib/32/libmkl_lapack.a(mkl32_support.o)(.text+0x32f): In
function `mkl_z_abs__':</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>: undefined reference to `z_abs'</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>make: *** [bin/molpros_2002_6_i4_p4.exe] Error 1</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>AND THIS ERROR IS THE SAME WHETHER I CHOOSE BLAS LEVEL 0 OR 3, which I cannot
understand. If I just want to use the libraries that molpro comes with,
why do I get the same error?</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>I have examined the archives and found that problems with the mkl
libraries were reported previously, albeit with version 6.1, whilst I am using
the one available on the molpro site:</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><a href="http://www.molpro.net/molpro-user/archive/all/msg00763.html">http://www.molpro.net/molpro-user/archive/all/msg00763.html</a></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>however, I have looked at the response in order to verify that my CONFIG
script matches what is suggested in the response to this query, and I am
absolutely stumped as to why this continues to fail- especially why I get the
same error regardless of whether I tell molpro to use its own libraries.</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>I attached my CONFIG file.</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Any suggestions would be very much appreciated, as I am pretty much
completely stumped.</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </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>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </span></font></p>
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