[CPMD-list] compiling CPMD with Intel ifort 9.1

[Axel Kohlmeyer]

On 7/27/06, marc at bilbo.edu.uy <marc at bilbo.edu.uy> wrote:
> We have tried to compile CPMD 3.11 with intel fortran compiler 9.1, and
> always failed, wether we used Atlas or MKL.
>
> Code seems to compile correctly, but we get hunreds of undefined
> references like this:

there are two problems.

a) linking order is important. i.e. you have to specify -latlas _after_ -lcblas
b) the lapack shipped with atlas in complete. there are instructions in the
atlas documentation that explain on how to merge it with a self compiled
lapack.

however it is probably easier (and about as fast) to download the
corresponding version of atlas from:
http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux.html#atlas

>
> IPO Error: unresolved : cblas_zscal
>         Referenced in liblapack.a(ATL_zgetrfC.o)
>         Referenced in liblapack.a(ATL_zgetrfR.o)
> IPO Error: unresolved : cblas_dsyrk
>         Referenced in liblapack.a(ATL_dpotrfU.o)
>         Referenced in liblapack.a(ATL_dpotrfL.o)
[...]
> util.o(.text+0x8f6): In function `dspevy_':
> ./util.f: undefined reference to `dspev_'
> util.o(.text+0x93d):./util.f: undefined reference to `dspev_'
> util.o(.text+0x976):./util.f: undefined reference to `dspev_'
> util.o(.text+0x9b2):./util.f: undefined reference to `dspev_'
>

> We installed and tested ATLAS and MKL and seem to work OK. The same
> happens if we try to complie CPMD 3.7.

of course.

what are the error message with MKL?


> The processor is a Pentium IV.
>
> If anyone has compiled CPMD using intel fortran 9.1, and can direct us, we
> would be very grateful.

for MKL the following two lines should work (after adapting the path to mkl):

LFLAGS = -L/opt/intel/mkl721/lib/32 -lmkl_lapack -lmkl_ia32
LD =  ifort -i-static -openmp

regards,
   axel

>
> best regards
>
>                 Marc
>
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://cpmd.org/mailman/listinfo/cpmd-list
>
>


-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.