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

[Jack Howarth]

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