[molpro-user] Linking error when installing molpro on P4 using IFC

[Alexander Mitrushchenkov]

Hi,

There should be some mess in your CONFIG file. Normally molpro configure 
script does the things properly, but maybe something went wrong (unless you 
have modified CONFIG yourself). In this particular case it seems that 
"lapack" tag is missing on the FTCFLAGS line, which should include something 
like "lapack blas1 blas2 blas3". I suggest that you make a clean 
installation, removing everything, unpacking, configuring and compiling. For 
linking flags, I would also suggest to add statically the path to your MKL 
libraries, unless they are included to LD_LIBRARY_PATH systemwide. This means 
that when configure asks about BLAS path, there should be something like

-L/share/apps/molpro/mkl/lib/32 -lmkl_ia32 -lguide -lpthread 
-Wl,-rpath, /share/apps/molpro/mkl/lib/32

Lapack paths should be set similar:

-L/share/apps/molpro/mkl/lib/32 -lmkl_lapack 
-Wl,-rpath, /share/apps/molpro/mkl/lib/32

Best wishes,

Alexander Mitrushchenkov

On Thursday 12 July 2007 03:33, you wrote:
> Hi Mehdi and Alexander,thanks for your reply. You're right, the error about
> the -lgloble is caused by the wrong location of the globle arrays lib.
>
> Then I take Mehdi's advice to compile the serial vertion of the molpro
> firse. But there is some error too.
>
> I comfigured the BLAS as follows :
>
>
>
> -L /share/apps/molpro/mkl/lib/32 -I /share/apps/molpro/mkl/include
> -lmkl_solver -lmkl_lapack -lmkl_ia32 -lguide -lpthread
>
>
>
> Then I got the error like this :
>
>
>
> linking /share/apps/molpro/molpro2002.6/bin/molpros_2002_6_i4_p4.exe
>
> link failed
>
> /share/apps/molpro/ifc90/bin/ifc -pc 64 -auto -autodouble -Vaxlib
> -I/share/apps/molpro/mkl/include -w -O3
> -Wl,-rpath,/share/apps/molpro/ifc90/lib -openmp -o
> /share/apps/molpro/molpro2002.6/bin/molpros_2002_6_i4_p4.exe molver.o
> molpro.o -L/share/apps/molpro/molpro2002.6/lib -lmolpro -lgks0 -L
> /share/apps/molpro/mkl/lib/32 -lmkl_solver -lmkl_lapack -lmkl_ia32 -lguide
> -lpthread -lz
>
> /share/apps/molpro/mkl/lib/32/libmkl_ia32.a(_dlarfx_fb.o): In function
> `dlarfx_':
>
> _dlarfx_iface.c:(.text+0x0): multiple definition of `dlarfx_'
>
> /share/apps/molpro/molpro2002.6/lib/libmolpro.a(lapack2.o):lapack2.f:(.text
>+ 0xbb14): first defined here
>
> ld: Warning: size of symbol `dlarfx_' changed from 12 in
> /share/apps/molpro/molpro2002.6/lib/libmolpro.a(lapack2.o) to 298 in
> /share/apps/molpro/mkl/lib/32/libmkl_ia32.a(_dlarfx_fb.o)
>
> make: *** [bin/molpros_2002_6_i4_p4.exe] Error 1
>
>
>
> How can the 'dlarfx' be defined multiple times? I tried to remove the libs
> ( mkl_solver, mkl_lapack, mkl_ia32, guide) one by one, the result shows
> that they are all necessary. :-(  Which part goes wrong?
>
>
>
> Thanks very much.
>
>
>
> Yuxin Zhuang
>
> CNIC, CAS

-- 
Dr. Alexander Mitrushchenkov

Universität Stuttgart
Institut für Theoretische Chemie
Pfaffenwaldring 55
D-70569 Stuttgart

Tel +49 (0)711 / 685-64409
Fax +49 (0)711 / 685-64442
Mail sasha at theochem.uni-stuttgart.de