Merge branch 'master' into ELPA_GPU

INSTALL

@@ -53,14 +53,25 @@ The configure installation is best done in four steps
    library. If this is successful, you do not have to specify anything
    in this regard. However, this will fail, if you do not use Netlib
    Blacs/Scalapack but vendor specific implementations (e.g. Intel's MKL
-   library or the implementation of Cray).
+   library or the implementation of Cray and so forth...).
 
-   Please then point to your Blacs/Scalapack installation and the
+   In this case, please  point to your Blacs/Scalapack installation and the
    link-line with the variables "SCALAPACK_LDFLAGS" and "SCALAPACK_FCFLAGS".
    "SCALAPACK_LDFLAGS" should  contain the correct link-line for your
    Blacs/Scalapack installation and "SCALAPACK_FCFLAGS" the include path
    and any other flags you need at compile time.
 
+   For example with Intel's MKL 11.2 library one might have to set
+
+   SCALAPACK_LDFLAGS="-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 \
+                      -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 \
+		      -lpthread -lm -Wl,-rpath,$MKL_HOME/lib/intel64"
+   and
+
+   SCALAPACK_FCFLAGS="-I$MKLROOT/include/intel64/lp64"
+
+   Note, that the actual MKL linkline depends on the installed MKL version.
+
    If your libraries are in non-standard locations, you can think about
    specifying a runtime library search path ("rpath") in the link-line,
    otherwise it will be necessary to update the LD_LIBRARY_PATH environment
@@ -72,8 +83,9 @@ The configure installation is best done in four steps
 
 1.3 Setting optimizations
 
+
    Please set the optimisation that you prefer with the
-   variable "FCFLAGS", "CFLAGS", and "CXXFLAGS", e.g. FCFLAGS="-O3 -xAVX",
+   variable "FCFLAGS", "CFLAGS", and "CXXFLAGS",
    please see "./src/elpa2_kernels/README_elpa2_kernels.txt".
 
    Note that _NO_ compiler optimization flags are set automatically. It
@@ -84,12 +96,20 @@ The configure installation is best done in four steps
    Note that it is mandatory to set optimization flags for C, C++, and Fortran
    since ELPA uses source files and compile steps from all these languages.
 
+   Also note that building of the SSE and AVX kernels, requires
+   compilation with the GNU C Compiler (gcc). It is advised to
+   set also CFLAGS="-march=native" CXXFLAGS="-march=native",
+   since otherwise the GNU compiler does not support AVX, even
+   if the hardware does. If you already included "-mAVX" in the
+   flags, you can skip "-march=native".
+
+
    Setting the optimization flags for the AVX kernels can be a hassle. If AVX
    kernels are build for your system, you can set the configure option
    "--with-avx-optimizations=yes". This will automatically set a few compiler
    optimization flags which turned out to be beneficial for AVX support.
    However, it might be that on your system/compiler version etc. other flags
-   are the better choice. AND this thus _not_ set the above mentioned flags,
+   are the better choice. AND this does _not_ set the above mentioned flags,
    which you should still set by hand:
 
    ./configure CFLAGS="-O2" CXXFLAGS="-O2" FCFLAGS="-O2"
@@ -103,7 +123,7 @@ The configure installation is best done in four steps
 1.5 Hybrid OpenMP support
 
    If you want to use the hybrid MPI/OpenMP version of ELPA please specify
-   "--with-openmp". Note that the ELPA library will then contain a "_mt" in
+   "--enable-openmp". Note that the ELPA library will then contain a "_mt" in
    it's name to indicate multi threading support.
 
 1.6 Other

configure.ac

@@ -52,6 +52,20 @@ fi
 m4_include([fdep/fortran_dependencies.m4])
 FDEP_F90_GNU_MAKE_DEPS
 
+###
+
+AC_MSG_CHECKING(whether --enable-openmp is specified)
+AC_ARG_ENABLE([openmp],
+		AS_HELP_STRING([--enable-openmp],
+			       [use OpenMP threading, default no.]),
+	      [],
+	      [enable_openmp=no])
+AC_MSG_RESULT([${enable_openmp}])
+AM_CONDITIONAL([WITH_OPENMP],[test x"$enable_openmp" = x"yes"])
+if test x"${enable_openmp}" = x"yes"; then
+	AC_DEFINE([WITH_OPENMP], [1], [use OpenMP threading])
+fi
+
 dnl check whether mpi compilers are available;
 dnl if not abort since it is mandatory
 
@@ -59,12 +73,15 @@ dnl if not abort since it is mandatory
 AC_LANG([C])
 m4_include([m4/ax_prog_cc_mpi.m4])
 AX_PROG_CC_MPI([true],[],[AC_MSG_ERROR([no MPI C wrapper found])])
-AC_PROG_INSTALL
-
-: ${CFLAGS=""}
-: ${CXXFLAGS=""}
-#: ${FCLAGS="-O2"}
+if test x"${enable_openmp}" = x"yes"; then
+	AX_ELPA_OPENMP
+	if test "$ac_cv_prog_cc_openmp" = unsupported; then
+	  AC_MSG_ERROR([Could not compile a C program with OpenMP, adjust CFLAGS])
+	fi
+	CFLAGS="$OPENMP_CFLAGS $CFLAGS"
+fi
 
+AC_PROG_INSTALL
 AM_PROG_AR
 AM_PROG_AS
 
@@ -74,11 +91,27 @@ AC_LANG([Fortran])
 m4_include([m4/ax_prog_fc_mpi.m4])
 AX_PROG_FC_MPI([],[],[AC_MSG_ERROR([no MPI Fortran wrapper found])])
 
+if test x"${enable_openmp}" = x"yes"; then
+	AX_ELPA_OPENMP
+	if test "$ac_cv_prog_fc_openmp" = unsupported; then
+	  AC_MSG_ERROR([Could not compile a Fortran program with OpenMP, adjust FCFLAGS])
+	fi
+	FCFLAGS="$OPENMP_FCFLAGS $FCFLAGS"
+fi
+
+
 
 # C++
 AC_LANG([C++])
 AC_PROG_CXX
 
+if test x"${enable_openmp}" = x"yes"; then
+	AX_ELPA_OPENMP
+	if test "$ac_cv_prog_cxx_openmp" = unsupported; then
+	  AC_MSG_ERROR([Could not compile a C++ program with OpenMP, adjust CXXFLAGS])
+	fi
+	CXXFLAGS="$OPENMP_CXXFLAGS $CXXFLAGS"
+fi
 
 
 
@@ -249,33 +282,6 @@ AC_FC_MODULE_FLAG
 AC_FC_MODULE_OUTPUT_FLAG
 AC_FC_LIBRARY_LDFLAGS
 
-AC_MSG_CHECKING(whether OpenMP usage is specified)
-AC_ARG_WITH([openmp],
-		AS_HELP_STRING([--with-openmp],
-			       [use OpenMP threading, default no.]),
-	      [with_openmp=yes],
-	      [with_openmp=no])
-  AC_MSG_RESULT([${with_openmp}])
-  if test x"${enable_openmp}" = x"yes"; then
-     with_openmp=yes
-     AC_MSG_CHECKING(whether --enable-openmp is specified)
-     AC_MSG_RESULT([${enable_openmp}])
-  fi
-  AM_CONDITIONAL([WITH_OPENMP],[test x"$with_openmp" = x"yes"])
-  if test x"${with_openmp}" = x"yes"; then
-	AC_DEFINE([WITH_OPENMP], [1], [use OpenMP threading])
-
-        AX_ELPA_OPENMP
-        if test "$ac_cv_prog_fc_openmp" = unsupported; then
-          AC_MSG_ERROR([Could not compile a program with OpenMP, adjust FCFLAGS])
-        fi
-
-        # Append to flags as this influences which
-        # kind of MPI library has to be used (thread-safe or not)
-        FCFLAGS="$OPENMP_FCFLAGS $FCFLAGS"
-	LDFLAGS="$OPENMP_FCFLAGS $LDFLAGS"
-  fi
-
 save_FCFLAGS=$FCFLAGS
 save_LDFLAGS=$LDFLAGS
 
@@ -824,7 +830,7 @@ mkdir modules
 # into "postdeps_FC" and causes linking errors later on.
 postdeps_FC=$(echo $postdeps_FC | sed 's/-l //g')
 
-if test x"${with_openmp}" = x"yes"; then
+if test x"${enable_openmp}" = x"yes"; then
 	SUFFIX="_openmp"
 else
 	SUFFIX=""

m4/ax_elpa_openmp.m4

@@ -32,12 +32,12 @@ m4_copy([_AX_ELPA_LANG_OPENMP(C)], [_AX_ELPA_LANG_OPENMP(C++)])
 # ---------------------------
 m4_define([_AX_ELPA_LANG_OPENMP(Fortran 77)],
 [
-program test_openmp
- use omp_lib
- implicit none
- !$ integer :: foobar
- foobar = omp_get_num_threads()
-end program
+      program test_openmp
+       use omp_lib
+       implicit none
+!$     integer :: foobar
+       foobar = omp_get_num_threads()
+      end program
 ])
 
 # _AX_ELPA_LANG_OPENMP(Fortran)
@@ -63,7 +63,7 @@ AC_DEFUN([AX_ELPA_OPENMP],
   if test "$enable_openmp" != no; then
     AC_CACHE_CHECK([for _AC_LANG_ABBREV option to support OpenMP],
       [ac_cv_prog_[]_AC_LANG_ABBREV[]_openmp],
-      [AC_LINK_IFELSE([_AX_ELPA_LANG_OPENMP],
+      [AC_LINK_IFELSE([AC_LANG_SOURCE([_AX_ELPA_LANG_OPENMP])],
 	 [ac_cv_prog_[]_AC_LANG_ABBREV[]_openmp='none needed'],
 	 [ac_cv_prog_[]_AC_LANG_ABBREV[]_openmp='unsupported'
 	  dnl Try these flags:
@@ -81,7 +81,7 @@ AC_DEFUN([AX_ELPA_OPENMP],
 	  for ac_option in -openmp -fopenmp -xopenmp -mp -omp -qsmp=omp; do
 	    ac_save_[]_AC_LANG_PREFIX[]FLAGS=$[]_AC_LANG_PREFIX[]FLAGS
 	    _AC_LANG_PREFIX[]FLAGS="$[]_AC_LANG_PREFIX[]FLAGS $ac_option"
-	    AC_LINK_IFELSE([_AX_ELPA_LANG_OPENMP],
+	    AC_LINK_IFELSE([AC_LANG_SOURCE([_AX_ELPA_LANG_OPENMP])],
 	      [ac_cv_prog_[]_AC_LANG_ABBREV[]_openmp=$ac_option])
 	    _AC_LANG_PREFIX[]FLAGS=$ac_save_[]_AC_LANG_PREFIX[]FLAGS
 	    if test "$ac_cv_prog_[]_AC_LANG_ABBREV[]_openmp" != unsupported; then