[molpro-user] installation : problem with the linking step

[Nick Wilson]

Dear Yannick,

configure will automatically find atlas libraries and use the correct
settings if they are in:
/usr/lib
/usr/local/lib
/usr/lib/Linux_P4SSE2 (or equivalent)
/usr/local/lib/Linux_P4SSE2 (or equivalent)
molpro2002.6/blaslibs
... and several other places

If they are in /usr/app/lib/MATHLIB/i786/lib/ then you should delete
CONFIG, rerun configure and when it says:

blaslibold=
plese select blas library from above list
(default ):

you should respond:
  -L/usr/app/lib/MATHLIB/i786/lib/ -lcblas -lf77blas -latlas

and it should then supply the correct lapack entry:
  -L/usr/app/lib/MATHLIB/i786/lib/ -llapack
at the next prompt.

It should then also set FTCFLAGS in CONFIG correctly to:
FTCFLAGS="blas1 blas2 blas3 lapack"

Please note that the atlas lapack library doesn't normally contain a
full implementation of lapack and may need to be supplemented with the
missing routines from a version of the netlib lapack (as per
instructions in atlas distribution, often requiring the same compiler to
be used as is being used to compile molpro).

Best wishes,
Nick Wilson




Yannick Carissan wrote:
> Dear molpro users,
> I have a problem when I compile molpro on one kind of architecture. The 
> compilation on another went fine (AMD Opteron(tm) Processor 246 / SuSE Linux 
> 9.2 (x86-64)).
> The machine is a bi-processor Intel(R) Xeon(TM) CPU 3.06GHz computer which 
> runs under SuSE Linux 9.1 (i586). I use the Intel compiler version 8.1., the 
> Bash version 3.00.16(1)-release and GNU Make 3.80.
> 
> When I run ./configure I set the libraries which contain the blas and lapack 
> routines to /usr/app/lib/MATHLIB/i786/lib. This directory exists and contains 
> the appropriate libraries :
> 
> 
> 
> # ls -1 /usr/app/lib/MATHLIB/i786/lib
> lib_atlas
> libatlas.a
> libcblas.a
> libf77blas.a
> libf77blas_tx.a
> liblapack.a
> libtstatlas.a
> 
> 
> 
> in CONFIG :
> BLASLIB="/usr/app/lib/MATHLIB/i786/lib/"
> LAPACKLIB="/usr/app/lib/MATHLIB/i786/lib/"
> BLASLIB_p4="/usr/app/lib/MATHLIB/i786/lib/"
> LAPACKLIB_p4="/usr/app/lib/MATHLIB/i786/lib/"
> 
> 
> 
> 
> When I make I obtain the following message :
> 
> 
> 
> 
> 
> # make
> ...
> everything goes fine
> ...
> make[2]: Leaving directory `/work/yannick/molpro2002.6/src/cosmo'
> if [ ! -r ../lib/libmolpro.a ]; then \
>   echo "Rebuilding ../lib/libmolpro.a from scratch" ;\
>   ar  -q ../lib/libmolpro.a licence.o ; \
>   ar  -q ../lib/libmolpro.a [A-Z]*/*.o ; \
>   ar  -q ../lib/libmolpro.a [a-h]*/*.o ; \
>   ar  -q ../lib/libmolpro.a [i-z]*/*.o ; \
>   true ../lib/libmolpro.a ; \
> else \
>   echo "Updating ../lib/libmolpro.a" ;\
>   make ../lib/libmolpro.a ; \
> fi
> Updating ../lib/libmolpro.a
> make[2]: Entering directory `/work/yannick/molpro2002.6/src'
> make[2]: `../lib/libmolpro.a' is up to date.
> make[2]: Leaving directory `/work/yannick/molpro2002.6/src'
> make[1]: Leaving directory `/work/yannick/molpro2002.6/src'
> link date: 18 Oct 2005 14:00:55 ; version: 2002.6
> Installed patches: absoft_opt1 absoft_quad acml 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 
> corlsi darwin_conf defbas_update dft_orbital_hi displace4 doc_module1 
> doc_module2 dplace enest_dummy erel_variables fujitsu_conf fujitsu-ssl2 
> ga_conflict2 hpux1131 ia64_efc81 ia64root_check ia64_static ifc_bug 
> lapack_init lapi_configure largefiles lsint merge_orbdom mkl60 mkl61 modelopt 
> molden_orbital_normalization mpputil mxm_fujitsu mxmsu natorb nec_parse 
> opteron2 opteron6 opteron_conf opteron_parse2 orbdom_format 
> parse_i686_i4_compat parse_ia64 parse_x86_64_i4 patcher_printf pathf90 
> pbs_nodelist pname_intsize posinp project_dav prop_qm pseudo_libmol2 
> readop_multipole_nps riblcc_inout rpm_key scfocc scfocc2 sse2 sun_forte8 
> sx_updates uncompress updui_trap_overflow wrapper_makefile
> /work/yannick/molpro2002.6/bin/ftn: line 114: cd: /usr/app/MATHLIB/i786/lib/: 
> No such file or directory
> lib.f: compiling ... failed:
> /usr/local/bin/ifc -pc 64 -auto -autodouble -Vaxlib -c -w -O3 lib.f
> 
> Error : Could not open sourcefile lib.f
> compilation aborted for lib.f (code 1)
> link failed
> cat: /work/yannick/molpro2002.6/bin/molpros_2002_6_i4_p4.exe.log: No such file 
> or directory
> make: *** [bin/molpros_2002_6_i4_p4.exe] Error 1
> 
> 
> 
> The directory /usr/app/MATHLIB/i786/lib/ for which the ftn script complains 
> does not exist (the directory which exists and which is present in the CONFIG 
> file is /usr/app/lib/MATHLIB/i786/lib/). I do not understand where is my 
> mistake. I have tried at least three times on the computer starting from 
> scratch (I removed the old molpro directory and decompressed the sources 
> again).
> 
> To me, it looks like the first occurrence of  'lib' in the name of the 
> directory and that the possibility to have twice  'lib' in the name of the 
> directory was not handled properly.
> 
> Can someone help me?
> 
>