[molpro-user] RE: installation error for molpro 2002.6

[Tatiana Korona]

Dear David,

I would check where you have g2c library in your distribution and put
this info in CONFIG file (LIBS=...).

Good luck,

Tatiana

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND

`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)


On Thu, 30 Mar 2006, David Glowacki wrote:

> Hello Molpro users,
>
>
>
> 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).
>
> We have Red Hat Linux 3.2.2-5, and we are using the ifc v 8.0 fortran
> compiler.
>
> Since my previous message, I have installed the mkl libraries from
> www.molpro.net/blaslibs in the default directory.
>
> When I run the configure script, I get the following:
>
>
>
> $ ./configure -k token.txt -ifc -p4
>
> Machine architecture is unix unix-i4 unix-linux
>
>
>
> File size greater than 2GB allowed
>
>
>
> Using Intel Fortran compiler (ifc for ia32) version 8
>
>
>
> searching for blas libraries...
>
> found blaslib   -L/usr/lib -lblas -Wl,-rpath,/usr/lib
>
> found blaslib   -L/usr/lib -lcblas -lf77blas -latlas -Wl,-rpath,/usr/lib
>
> found blaslib   -L/opt/intel/mkl/lib/32 -lmkl_p4
> -Wl,-rpath,/opt/intel/mkl/lib/32
>
>
>
> blaslibold=-L/opt/intel/mkl/lib/32 -lmkl_p4 -Wl,-rpath,/opt/intel/mkl/lib/32
>
> plese select blas library from above list
>
> (default -L/opt/intel/mkl/lib/32 -lmkl_p4 -Wl,-rpath,/opt/intel/mkl/lib/32
> ):
>
>
>
> lib=/opt/intel/mkl/lib/32
>
>
>
> searching for mkl lapack library...
>
> found lapacklib -L/opt/intel/mkl/lib/32 -lmkl_lapack
> -Wl,-rpath,/opt/intel/mkl/lib/32
>
>
>
> plese select lapack library from above list
>
> (default -L/opt/intel/mkl/lib/32 -lmkl_lapack
> -Wl,-rpath,/opt/intel/mkl/lib/32 ):
>
>
>
> Object library exists
>
> Enter max number of atoms [ 200]:
>
> Enter max number of valence orbitals [ 300]:
>
> Enter max number of basis functions [2000]:
>
>
>
> If you wish to use a system BLAS library, please give the maximum
>
> level (0, 1, 2, 3) of BLAS to be supplied by the system
>
> (default 3):
>
>
>
> Installed binaries directory [/usr/local/bin]
>
>
>
> Installed auxiliary directory [/usr/local/lib/molpro-Linux-i686-i4-2002.6]
>
>
>
> old CONFIG saved as CONFIG.old
>
> parse-i686-pc-linux-gnu-i4.o.gz is your object.
>
> CONFIG file created; please inspect and edit if necessary before proceeding
>
>
>
>
> 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:
>
>
>
> -----
>
> everything is o.k.
>
> -----
>
> 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
>
> molver.f: compiling ... done
>
> linking /home/mjp/chmdrgl/molpro/molpro2002.6/bin/molpros_2002_6_i4_p4.exe
>
> link failed
>
> /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
>
> ifc: warning: The Intel Fortran driver is now named ifort.  You can suppress
> this message with '-quiet'
>
> /opt/intel/mkl/lib/32/libmkl_lapack.a(mkl32_support.o)(.text+0x3f): In
> function `mkl_strcpy__':
>
> : undefined reference to `s_copy'
>
> /opt/intel/mkl/lib/32/libmkl_lapack.a(mkl32_support.o)(.text+0xc5): In
> function `mkl_strcat2__':
>
> : undefined reference to `s_cat'
>
> /opt/intel/mkl/lib/32/libmkl_lapack.a(mkl32_support.o)(.text+0xe4): In
> function `mkl_c_sqrt__':
>
> : undefined reference to `c_sqrt'
>
> /opt/intel/mkl/lib/32/libmkl_lapack.a(mkl32_support.o)(.text+0x100): In
> function `mkl_c_exp__':
>
> : undefined reference to `c_exp'
>
> /opt/intel/mkl/lib/32/libmkl_lapack.a(mkl32_support.o)(.text+0x11f): In
> function `mkl_c_abs__':
>
> : undefined reference to `c_abs'
>
> /opt/intel/mkl/lib/32/libmkl_lapack.a(mkl32_support.o)(.text+0x2f0): In
> function `mkl_z_sqrt__':
>
> : undefined reference to `z_sqrt'
>
> /opt/intel/mkl/lib/32/libmkl_lapack.a(mkl32_support.o)(.text+0x310): In
> function `mkl_z_exp__':
>
> : undefined reference to `z_exp'
>
> /opt/intel/mkl/lib/32/libmkl_lapack.a(mkl32_support.o)(.text+0x32f): In
> function `mkl_z_abs__':
>
> : undefined reference to `z_abs'
>
> make: *** [bin/molpros_2002_6_i4_p4.exe] Error 1
>
>
>
> 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?
>
> 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:
>
>
>
> http://www.molpro.net/molpro-user/archive/all/msg00763.html
>
>
>
> 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.
>
>
>
> I attached my CONFIG file.
>
>
>
> Any suggestions would be very much appreciated, as I am pretty much
> completely stumped.
>
>
>
> Thanks very much,
>
> dave glowacki
>
>
>
>