ELPA 2013.11.001

- updated INSTALL documentation
- improved description of kernels src/elpa2_kernels/README_elpa2_kernels.txt
- improved OpenMP builds:
   * usage of OpenMP can now be specified with
     "--enable-openmp" or "--with-openmp"
- improved checks for AVX build (identical to ELPA 2013.08.003):
   * if AVX kernels are specified AVX compilation is tested
   * the option "--with-avx-optimization" automatically updates
     CFLAGS and CXXFLAGS with optimization flags

ELPA_2013.11/INSTALL

@@ -4,15 +4,13 @@ How to install ELPA:
 ELPA is shipped with a typical "configure" and "make" procedure. It is
 recommended to use this way to install ELPA, see (A). If you do not want to 
 install ELPA as library, but to include it in your source code, please refer 
-to point (B)
+to point (B). An example makefile "Makefile.example" can be found in ./test, 
+to give some hints how this is done. Please distibute then all files of ELPA 
+with your code. Please note, that usage of ELPA as described in Section (B) 
+requires advanced knowledge about compilers, preprocessor flags, and optimizations.
 
 
 
-you can find a 
-"Makefile.example" in ./test, to see how this is done. Please distibute then 
-all files of ELPA with your code.
-
-
 (A): Installing ELPA as library with configure
 ===================================================
 
@@ -43,18 +41,20 @@ The configure installation is best done in four steps
 
    You can either specify your own builds of lapack/blacs/scalapack
    or use specialized Vendor packages, e.g. if available you can use 
-   Intel's MKL. If you do not set these variables ELPA will not be
-   build!
-
+   Intel's MKL. If you do not set the variables "BLACS_LDFLAGS" and 
+   "BLACS_FCFLAGS" ELPA will not be build! 
 
    Please set the optimisation that you would like with the
-   variable "FCFLAGS", "CFLAGS", and "CXXFLAGS", e.g. FCFLAGS="-O3 -xAVX".
-   For some elpa2-kernels, it is MANDATORY to set a few options,
+   variable "FCFLAGS", "CFLAGS", and "CXXFLAGS", e.g. FCFLAGS="-O3 -xAVX",
    please see "./src/elpa2_kernels/README_elpa2_kernels.txt".
 
    Set the "prefix" - flag, if you wish another installation location than
    the default "/usr/local/".
 
+   If you want to use the hybrid MPI/OpenMP version of ELPA please specify
+   "--enable-openmp" or "--with-openmp"
+
+
    Note, that at the moment we do not officially support "cross compilation"
    allthough it should work.
 

ELPA_2013.11/ar-lib

@@ -4,7 +4,7 @@
 me=ar-lib
 scriptversion=2012-03-01.08; # UTC
 
-# Copyright (C) 2010-2012 Free Software Foundation, Inc.
+# Copyright (C) 2010-2013 Free Software Foundation, Inc.
 # Written by Peter Rosin <peda@lysator.liu.se>.
 #
 # This program is free software; you can redistribute it and/or modify

ELPA_2013.11/compile

 #! /bin/sh
 # Wrapper for compilers which do not understand '-c -o'.
 
-scriptversion=2012-03-05.13; # UTC
+scriptversion=2012-10-14.11; # UTC
 
-# Copyright (C) 1999-2012 Free Software Foundation, Inc.
+# Copyright (C) 1999-2013 Free Software Foundation, Inc.
 # Written by Tom Tromey <tromey@cygnus.com>.
 #
 # This program is free software; you can redistribute it and/or modify
@@ -112,6 +112,11 @@ func_cl_dashl ()
       lib=$dir/$lib.lib
       break
     fi
+    if test -f "$dir/lib$lib.a"; then
+      found=yes
+      lib=$dir/lib$lib.a
+      break
+    fi
   done
   IFS=$save_IFS
 

ELPA_2013.11/config.sub

 #! /bin/sh
 # Configuration validation subroutine script.
-#   Copyright (C) 1992, 1993, 1994, 1995, 1996, 1997, 1998, 1999,
-#   2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008, 2009, 2010,
-#   2011, 2012 Free Software Foundation, Inc.
+#   Copyright 1992-2013 Free Software Foundation, Inc.
 
-timestamp='2012-04-18'
+timestamp='2013-04-24'
 
-# This file is (in principle) common to ALL GNU software.
-# The presence of a machine in this file suggests that SOME GNU software
-# can handle that machine.  It does not imply ALL GNU software can.
-#
-# This file is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation; either version 2 of the License, or
+# This file is free software; you can redistribute it and/or modify it
+# under the terms of the GNU General Public License as published by
+# the Free Software Foundation; either version 3 of the License, or
 # (at your option) any later version.
 #
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-# GNU General Public License for more details.
+# This program is distributed in the hope that it will be useful, but
+# WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+# General Public License for more details.
 #
 # You should have received a copy of the GNU General Public License
 # along with this program; if not, see <http://www.gnu.org/licenses/>.
@@ -26,11 +20,12 @@ timestamp='2012-04-18'
 # As a special exception to the GNU General Public License, if you
 # distribute this file as part of a program that contains a
 # configuration script generated by Autoconf, you may include it under
-# the same distribution terms that you use for the rest of that program.
+# the same distribution terms that you use for the rest of that
+# program.  This Exception is an additional permission under section 7
+# of the GNU General Public License, version 3 ("GPLv3").
 
 
-# Please send patches to <config-patches@gnu.org>.  Submit a context
-# diff and a properly formatted GNU ChangeLog entry.
+# Please send patches with a ChangeLog entry to config-patches@gnu.org.
 #
 # Configuration subroutine to validate and canonicalize a configuration type.
 # Supply the specified configuration type as an argument.
@@ -73,9 +68,7 @@ Report bugs and patches to <config-patches@gnu.org>."
 version="\
 GNU config.sub ($timestamp)
 
-Copyright (C) 1992, 1993, 1994, 1995, 1996, 1997, 1998, 1999, 2000,
-2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008, 2009, 2010, 2011, 2012
-Free Software Foundation, Inc.
+Copyright 1992-2013 Free Software Foundation, Inc.
 
 This is free software; see the source for copying conditions.  There is NO
 warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE."
@@ -123,7 +116,7 @@ esac
 maybe_os=`echo $1 | sed 's/^\(.*\)-\([^-]*-[^-]*\)$/\2/'`
 case $maybe_os in
   nto-qnx* | linux-gnu* | linux-android* | linux-dietlibc | linux-newlib* | \
-  linux-uclibc* | uclinux-uclibc* | uclinux-gnu* | kfreebsd*-gnu* | \
+  linux-musl* | linux-uclibc* | uclinux-uclibc* | uclinux-gnu* | kfreebsd*-gnu* | \
   knetbsd*-gnu* | netbsd*-gnu* | \
   kopensolaris*-gnu* | \
   storm-chaos* | os2-emx* | rtmk-nova*)
@@ -156,7 +149,7 @@ case $os in
 	-convergent* | -ncr* | -news | -32* | -3600* | -3100* | -hitachi* |\
 	-c[123]* | -convex* | -sun | -crds | -omron* | -dg | -ultra | -tti* | \
 	-harris | -dolphin | -highlevel | -gould | -cbm | -ns | -masscomp | \
-	-apple | -axis | -knuth | -cray | -microblaze)
+	-apple | -axis | -knuth | -cray | -microblaze*)
 		os=
 		basic_machine=$1
 		;;
@@ -259,8 +252,10 @@ case $basic_machine in
 	| alpha | alphaev[4-8] | alphaev56 | alphaev6[78] | alphapca5[67] \
 	| alpha64 | alpha64ev[4-8] | alpha64ev56 | alpha64ev6[78] | alpha64pca5[67] \
 	| am33_2.0 \
-	| arc | arm | arm[bl]e | arme[lb] | armv[2345] | armv[345][lb] | avr | avr32 \
-        | be32 | be64 \
+	| arc | arceb \
+	| arm | arm[bl]e | arme[lb] | armv[2-8] | armv[3-8][lb] | armv7[arm] \
+	| avr | avr32 \
+	| be32 | be64 \
 	| bfin \
 	| c4x | clipper \
 	| d10v | d30v | dlx | dsp16xx \
@@ -273,7 +268,7 @@ case $basic_machine in
 	| le32 | le64 \
 	| lm32 \
 	| m32c | m32r | m32rle | m68000 | m68k | m88k \
-	| maxq | mb | microblaze | mcore | mep | metag \
+	| maxq | mb | microblaze | microblazeel | mcore | mep | metag \
 	| mips | mipsbe | mipseb | mipsel | mipsle \
 	| mips16 \
 	| mips64 | mips64el \
@@ -291,16 +286,17 @@ case $basic_machine in
 	| mipsisa64r2 | mipsisa64r2el \
 	| mipsisa64sb1 | mipsisa64sb1el \
 	| mipsisa64sr71k | mipsisa64sr71kel \
+	| mipsr5900 | mipsr5900el \
 	| mipstx39 | mipstx39el \
 	| mn10200 | mn10300 \
 	| moxie \
 	| mt \
 	| msp430 \
 	| nds32 | nds32le | nds32be \
-	| nios | nios2 \
+	| nios | nios2 | nios2eb | nios2el \
 	| ns16k | ns32k \
 	| open8 \
-	| or32 \
+	| or1k | or32 \
 	| pdp10 | pdp11 | pj | pjl \
 	| powerpc | powerpc64 | powerpc64le | powerpcle \
 	| pyramid \
@@ -370,7 +366,7 @@ case $basic_machine in
 	| aarch64-* | aarch64_be-* \
 	| alpha-* | alphaev[4-8]-* | alphaev56-* | alphaev6[78]-* \
 	| alpha64-* | alpha64ev[4-8]-* | alpha64ev56-* | alpha64ev6[78]-* \
-	| alphapca5[67]-* | alpha64pca5[67]-* | arc-* \
+	| alphapca5[67]-* | alpha64pca5[67]-* | arc-* | arceb-* \
 	| arm-*  | armbe-* | armle-* | armeb-* | armv*-* \
 	| avr-* | avr32-* \
 	| be32-* | be64-* \
@@ -389,7 +385,8 @@ case $basic_machine in
 	| lm32-* \
 	| m32c-* | m32r-* | m32rle-* \
 	| m68000-* | m680[012346]0-* | m68360-* | m683?2-* | m68k-* \
-	| m88110-* | m88k-* | maxq-* | mcore-* | metag-* | microblaze-* \
+	| m88110-* | m88k-* | maxq-* | mcore-* | metag-* \
+	| microblaze-* | microblazeel-* \
 	| mips-* | mipsbe-* | mipseb-* | mipsel-* | mipsle-* \
 	| mips16-* \
 	| mips64-* | mips64el-* \
@@ -407,12 +404,13 @@ case $basic_machine in
 	| mipsisa64r2-* | mipsisa64r2el-* \
 	| mipsisa64sb1-* | mipsisa64sb1el-* \
 	| mipsisa64sr71k-* | mipsisa64sr71kel-* \
+	| mipsr5900-* | mipsr5900el-* \
 	| mipstx39-* | mipstx39el-* \
 	| mmix-* \
 	| mt-* \
 	| msp430-* \
 	| nds32-* | nds32le-* | nds32be-* \
-	| nios-* | nios2-* \
+	| nios-* | nios2-* | nios2eb-* | nios2el-* \
 	| none-* | np1-* | ns16k-* | ns32k-* \
 	| open8-* \
 	| orion-* \
@@ -788,9 +786,13 @@ case $basic_machine in
 		basic_machine=ns32k-utek
 		os=-sysv
 		;;
-	microblaze)
+	microblaze*)
 		basic_machine=microblaze-xilinx
 		;;
+	mingw64)
+		basic_machine=x86_64-pc
+		os=-mingw64
+		;;
 	mingw32)
 		basic_machine=i386-pc
 		os=-mingw32
@@ -1019,7 +1021,11 @@ case $basic_machine in
 		basic_machine=i586-unknown
 		os=-pw32
 		;;
-	rdos)
+	rdos | rdos64)
+		basic_machine=x86_64-pc
+		os=-rdos
+		;;
+	rdos32)
 		basic_machine=i386-pc
 		os=-rdos
 		;;
@@ -1346,21 +1352,21 @@ case $os in
 	-gnu* | -bsd* | -mach* | -minix* | -genix* | -ultrix* | -irix* \
 	      | -*vms* | -sco* | -esix* | -isc* | -aix* | -cnk* | -sunos | -sunos[34]*\
 	      | -hpux* | -unos* | -osf* | -luna* | -dgux* | -auroraux* | -solaris* \
-	      | -sym* | -kopensolaris* \
+	      | -sym* | -kopensolaris* | -plan9* \
 	      | -amigaos* | -amigados* | -msdos* | -newsos* | -unicos* | -aof* \
 	      | -aos* | -aros* \
 	      | -nindy* | -vxsim* | -vxworks* | -ebmon* | -hms* | -mvs* \
 	      | -clix* | -riscos* | -uniplus* | -iris* | -rtu* | -xenix* \
 	      | -hiux* | -386bsd* | -knetbsd* | -mirbsd* | -netbsd* \
-	      | -openbsd* | -solidbsd* \
+	      | -bitrig* | -openbsd* | -solidbsd* \
 	      | -ekkobsd* | -kfreebsd* | -freebsd* | -riscix* | -lynxos* \
 	      | -bosx* | -nextstep* | -cxux* | -aout* | -elf* | -oabi* \
 	      | -ptx* | -coff* | -ecoff* | -winnt* | -domain* | -vsta* \
 	      | -udi* | -eabi* | -lites* | -ieee* | -go32* | -aux* \
 	      | -chorusos* | -chorusrdb* | -cegcc* \
 	      | -cygwin* | -msys* | -pe* | -psos* | -moss* | -proelf* | -rtems* \
-	      | -mingw32* | -linux-gnu* | -linux-android* \
-	      | -linux-newlib* | -linux-uclibc* \
+	      | -mingw32* | -mingw64* | -linux-gnu* | -linux-android* \
+	      | -linux-newlib* | -linux-musl* | -linux-uclibc* \
 	      | -uxpv* | -beos* | -mpeix* | -udk* \
 	      | -interix* | -uwin* | -mks* | -rhapsody* | -darwin* | -opened* \
 	      | -openstep* | -oskit* | -conix* | -pw32* | -nonstopux* \
@@ -1492,9 +1498,6 @@ case $os in
 	-aros*)
 		os=-aros
 		;;
-	-kaos*)
-		os=-kaos
-		;;
 	-zvmoe)
 		os=-zvmoe
 		;;
@@ -1543,6 +1546,9 @@ case $basic_machine in
 	c4x-* | tic4x-*)
 		os=-coff
 		;;
+	hexagon-*)
+		os=-elf
+		;;
 	tic54x-*)
 		os=-coff
 		;;
@@ -1583,6 +1589,9 @@ case $basic_machine in
 	mips*-*)
 		os=-elf
 		;;
+	or1k-*)
+		os=-elf
+		;;
 	or32-*)
 		os=-coff
 		;;

ELPA_2013.11/configure.ac

 AC_PREREQ([2.69])
-AC_INIT([elpa],[2013.11.000], elpa-library@rzg.mpg.de)
+AC_INIT([elpa],[2013.11.001], elpa-library@rzg.mpg.de)
 AC_CONFIG_SRCDIR([src/elpa1.F90])
 
 AM_INIT_AUTOMAKE([foreign -Wall subdir-objects])
@@ -7,6 +7,15 @@ AC_CONFIG_MACRO_DIR([m4])
 AC_CONFIG_HEADERS([config.h])
 #AM_SILENT_RULES([yes])
 
+AX_CHECK_GNU_MAKE()
+if test x$_cv_gnu_make_command = x ; then
+        AC_MSG_ERROR([Need GNU Make])
+fi
+
+AC_CHECK_PROG(CPP_FOUND,cpp,yes,no)
+if test "x${CPP_FOUND}" = xno; then
+  AC_MSG_ERROR([no cpp found])
+fi
 
 AC_PROG_INSTALL
 AM_PROG_CC_C_O
@@ -14,27 +23,6 @@ AM_PROG_AR
 AM_PROG_AS
 AC_PROG_CXX
 
-AC_LANG(Fortran)
-m4_include([m4/ax_prog_fc_mpi.m4])
-dnl check whether an mpi compiler is available;
-dnl if not abort since it is mandatory
-AX_PROG_FC_MPI([],[have_mpi=yes],[have_mpi=no
-		 if test "x${have_mpi}" = xno; then
-  		  AC_MSG_ERROR([no mpi found])
-		  fi])
-
-
-AC_SUBST([ELPA_LIB_VERSION], [2013.11.000])
-# this is the version of the API, should be changed in the major revision
-# if and only if the actual API changes
-AC_SUBST([ELPA_SO_VERSION], [0:0:0])
-
-AC_FC_FREEFORM
-AC_FC_MODULE_FLAG
-AC_FC_MODULE_OUTPUT_FLAG
-
-
-
 dnl  macro for an --with-$2 switch that sets the
 dnl  preprocessor define $1, with description $3, default $4, possible values $5
 AC_DEFUN([DEFINE_OPTION],[
@@ -102,6 +90,108 @@ DEFINE_OPTION([WITH_AVX_REAL_BLOCK6], [avx-real-block6],
 	      [no],[])
 
 
+dnl check whether we better check if AVX compilation should work
+if test "x${with_avx_sandybridge}" = xyes; then
+  check_avx_compilation=yes
+fi
+if test "x${with_amd_bulldozer}" = xyes; then
+  check_avx_compilation=yes
+fi
+if test "x${with_avx_complex_block1}" = xyes; then
+  check_avx_compilation=yes
+fi
+if test "x${with_avx_complex_block2}" = xyes; then
+  check_avx_compilation=yes
+fi
+if test "x${with_avx_real_block2}" = xyes; then
+  check_avx_compilation=yes
+fi
+if test "x${with_avx_real_block4}" = xyes; then
+  check_avx_compilation=yes
+fi
+if test "x${with_avx_real_block6}" = xyes; then
+  check_avx_compilation=yes
+fi
+
+dnl if necessary do the check for avx compilation
+if test "x${check_avx_compilation}" = xyes; then
+ dnl check whether one can compile with avx - gcc intrinsics
+
+ AC_MSG_CHECKING([whether we can compile a gcc intrinsic AVX program])
+
+ dnl first pass: try with specified CFLAGS and CXXFLAGS
+ AC_COMPILE_IFELSE([AC_LANG_SOURCE([     
+  #include <x86intrin.h> 
+  void main(){
+  double* q;
+  __m256d a1_1 = _mm256_load_pd(q);
+  }
+  ])],
+  [can_compile_avx_prog=yes],
+  [can_compile_avx_prog=no]
+ )
+ dnl first test failed: try again after updating  CFLAGS and CXXFLAGS with -mavx
+ if test "x${can_compile_avx_prog}" = xno; then
+ CFLAGS="$CFLAGS -mavx"
+ CXXFLAGS="$CXXFLAGS -mavx"
+ AC_COMPILE_IFELSE([AC_LANG_SOURCE([     
+  #include <x86intrin.h> 
+  void main(){
+  double* q;
+  __m256d a1_1 = _mm256_load_pd(q);
+  }
+  ])],
+  [can_compile_avx_prog=yes],
+  [can_compile_avx_prog=no]
+ )
+ fi
+
+ AC_MSG_RESULT([${can_compile_avx_prog}])
+
+ if test "x${can_compile_avx_prog}" = xno; then
+   AC_MSG_ERROR([could not compile with gcc AVX intrinsic! Maybe choose another kernel])
+ fi
+fi
+
+
+dnl set the AVX optimization flags if this option is specified
+AC_MSG_CHECKING(whether AVX optimization flags should be set automatically)
+AC_ARG_WITH([avx-optimization],
+		AS_HELP_STRING([--with-avx-optimization],
+			       [use AVX optimization, default no.]),
+	      [with_avx_optimization=yes],
+	      [with_avx_optimization=no])
+  AC_MSG_RESULT([${with_avx_optimization}])
+  if test "x${with_avx_optimization}" = xyes; then
+    CFLAGS="$CFLAGS -funsafe-loop-optimizations -funsafe-math-optimizations -ftree-vect-loop-version -ftree-vectorize"
+    CXXFLAGS="$CXXFLAGS -funsafe-loop-optimizations -funsafe-math-optimizations -ftree-vect-loop-version -ftree-vectorize"
+
+  fi
+
+
+
+AC_LANG(Fortran)
+m4_include([m4/ax_prog_fc_mpi.m4])
+dnl check whether an mpi compiler is available;
+dnl if not abort since it is mandatory
+AX_PROG_FC_MPI([],[have_mpi=yes],[have_mpi=no
+		 if test "x${have_mpi}" = xno; then
+  		  AC_MSG_ERROR([no mpi found])
+		  fi])
+
+
+AC_SUBST([ELPA_LIB_VERSION], [2013.11.001])
+# this is the version of the API, should be changed in the major revision
+# if and only if the actual API changes
+AC_SUBST([ELPA_SO_VERSION], [0:0:0])
+
+AC_FC_FREEFORM
+AC_FC_MODULE_FLAG
+AC_FC_MODULE_OUTPUT_FLAG
+
+
+
+
 AC_MSG_CHECKING(whether OpenMP usage is specified)
 AC_ARG_WITH([openmp],
 		AS_HELP_STRING([--with-openmp],
@@ -109,6 +199,11 @@ AC_ARG_WITH([openmp],
 	      [with_openmp=yes],
 	      [with_openmp=no])
   AC_MSG_RESULT([${with_openmp}])
+  if test "x${enable_openmp}" = xyes; 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}" = xyes; then
 	AC_DEFINE([WITH_OPENMP], [1], [use OpenMP threading])

ELPA_2013.11/src/elpa2_kernels/README_elpa2_kernels.txt

@@ -27,8 +27,13 @@ Currently we offer the following alternatives for the ELPA2 kernels:
                                in the hope to get optimal code from most FORTRAN
                                compilers. The configure option "--with-generic"
                                uses these kernels. They are propably a good
-                               default if you do not know which kernel to use.
-
+                               default if you do not know which kernel
+                               to use. Note that in the real version,
+                               there is used a complex variable in
+                               order to enforce better compiler
+                               optimizations. This produces correct
+                               code, however, some compilers might
+                               produce a warning. 
 
 
 
@@ -88,6 +93,10 @@ Several
 			       -ftree-vectorize"
 			       for best performace results.
 
+                               For convenience the flag
+                               "--with-avx-optimization" sets these
+                               CFLAGS and CXXFLAGS automatically.
+
                                On Intel Sandybridge architectures the
                                configure option "--with-intel-sandybride" 
 			       use the best combination.