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

[Erik Lindahl]

Hi Jack,

Thanks - I expected it was a simple type or something in the  
configure script.

I'll try to get around to do a 3.3.1 release this week.

Cheers,

Erik

On Nov 22, 2005, at 4:03 AM, Jack Howarth wrote:

> Eric,
>    The following patch fixes configure so that '--with-external_blas
>  --with-external_lapack' works properly in combination with setting
> the external lapack and blas in the LIBS environmental. FYI, on MacOS
> X 10.4.3 using...
>
> LIBS='/System/Library/Frameworks/vecLib.framework/Versions/A/ 
> vecLib' ./configure --enable-shared --with-external_lapack --with- 
> external_blas
>
> ...I get...
>
>                (Mnbf/s)   (MFlops)   (ns/day)  (hour/ns)
> Performance:      2.723    888.461      1.873     12.816
>
> ...for a mdrun which shows...
>
>                (Mnbf/s)   (MFlops)   (ns/day)  (hour/ns)
> Performance:      2.687    876.605      1.848     12.989
>
> ...with the internal gmx lapack and blas on one processor of a
> dual 2.0 GHz G5.
>                   Jack
>
> --- gromacs-3.3/configure.org   2005-11-21 19:49:44.000000000 -0500
> +++ gromacs-3.3/configure       2005-11-21 19:47:51.000000000 -0500
> @@ -2357,42 +2357,24 @@
>  # Check whether --with-external_blas or --without-external_blas  
> was given.
>  if test "${with_external_blas+set}" = set; then
>    withval="$with_external_blas"
> -
> -else
> -  with_external_blas=no
> -fi;
> -
> -
> -if test "with_external_blas" = "yes"; then
>    GMX_EXTERNAL_BLAS_TRUE=
>    GMX_EXTERNAL_BLAS_FALSE='#'
>  else
> +  with_external_blas=no
>    GMX_EXTERNAL_BLAS_TRUE='#'
>    GMX_EXTERNAL_BLAS_FALSE=
> -fi
> -
> -
> -
> +fi;
>
>  # Check whether --with-external_lapack or --without- 
> external_lapack was given.
>  if test "${with_external_lapack+set}" = set; then
>    withval="$with_external_lapack"
> -
> -else
> -  with_external_lapack=no
> -fi;
> -
> -
> -if test "with_external_lapack" = "yes"; then
>    GMX_EXTERNAL_LAPACK_TRUE=
>    GMX_EXTERNAL_LAPACK_FALSE='#'
>  else
> +  with_external_lapack=no
>    GMX_EXTERNAL_LAPACK_TRUE='#'
>    GMX_EXTERNAL_LAPACK_FALSE=
> -fi
> -
> -
> -
> +fi;
>
>  # Check whether --with-qmmm_gaussian or --without-qmmm_gaussian  
> was given.
>  if test "${with_qmmm_gaussian+set}" = set; then
>
>
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
>

-----------------------------------------------------------
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