[gmx-users] does --with-external-blas --with-external-lapack work?

[Erik Lindahl]

Hi,

It might be broken - I'll try to look into it the next time I build  
packages.

The only case where vendor-provided BLAS/LAPACK routines help is  
matrix diagonalization, i.e. principal component or normal mode  
analysis.

Cheers,

Erik

On Nov 18, 2005, at 5:46 AM, Jack Howarth wrote:

>     I decided to try to use the vecLib lapack/blas routines on
> MacOS X instead of the ones provided by gromacs in a build of
> gromacs 3.3. However I noticed that even with the configure flags
> '--with-external-blas --with-external-lapack' and passing...
>
> LIBS='/System/Library/Frameworks/vecLib.framework/Versions/A/vecLib'
>
> to configure, I still seem to be linking in the internally copies
> of these routines...
>
> /usr/bin/ld: warning suggest use of -bind_at_load, as lazy binding  
> may result in errors or different symbols being used
> symbol _dasum_ used from dynamic library ../gmxlib/.libs/libgmx_mpi. 
> 4.0.0.dylib(single module) not from earlier dynamic library /System/ 
> Library/Frameworks/Accelerate.framework/Versions/A/Frameworks/ 
> vecLib.framework/Versions/A/libBLAS.dylib(single module)
>
> Do I need to do anything else to prevent the internal lapack  
> routines from
> being used or is this feature of gromac's configure simply broken?
>            Jack
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-----------------------------------------------------------
Erik Lindahl  <lindahl at sbc.su.se>
Assistant Professor, Stockholm Bioinformatics Center
Stockholm University, SE 106 91 Stockholm
Phone: +46 8 5537 8564     Fax: +46 8 5537 8214