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root/group/trunk/OOPSE/configure
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Comparing trunk/OOPSE/configure (file contents):
Revision 942 by gezelter, Wed Jan 14 15:49:26 2004 UTC vs.
Revision 1238 by gezelter, Fri Jun 4 14:59:17 2004 UTC

# Line 312 | Line 312 | ac_includes_default="\
312   # include <unistd.h>
313   #endif"
314  
315 < ac_subst_vars='SHELL PATH_SEPARATOR PACKAGE_NAME PACKAGE_TARNAME PACKAGE_VERSION PACKAGE_STRING PACKAGE_BUGREPORT exec_prefix prefix program_transform_name bindir sbindir libexecdir datadir sysconfdir sharedstatedir localstatedir libdir includedir oldincludedir infodir mandir build_alias host_alias target_alias DEFS ECHO_C ECHO_N ECHO_T LIBS PROGNAME debug build build_cpu build_vendor build_os host host_cpu host_vendor host_os CC CFLAGS LDFLAGS CPPFLAGS ac_ct_CC EXEEXT OBJEXT CXX CXXFLAGS ac_ct_CXX OOPSE_TEMPLATE_FLAGS EXTRA_CC_FLAG F90 F90FLAGS ac_ct_F90 PREPFLAG PREPDEFFLAG F90LIBS F90_FUNC F90_FUNC_ MOD F90_WORK_FILES_ARG MODDIRFLAG F90MODINCSPEC INSTALL_PROGRAM INSTALL_SCRIPT INSTALL_DATA LN_S SET_MAKE RANLIB ac_ct_RANLIB YACC LEX LEXLIB LEX_OUTPUT_ROOT AR mpi MPI_LIBDIR MPI_INC MPI_LIB CPP EGREP SPRNG_LIBDIR SPRNG_LIB SPRNG_INC HAVE_SPRNG MKL_LIBDIR MKL_LIB MKL_INC HAVE_MKL BATEXT MKINSTALLDIRS OOPSE OOPSE_HOME SUBDIRS FFLAGS LIBOBJS LTLIBOBJS'
315 > ac_subst_vars='SHELL PATH_SEPARATOR PACKAGE_NAME PACKAGE_TARNAME PACKAGE_VERSION PACKAGE_STRING PACKAGE_BUGREPORT exec_prefix prefix program_transform_name bindir sbindir libexecdir datadir sysconfdir sharedstatedir localstatedir libdir includedir oldincludedir infodir mandir build_alias host_alias target_alias DEFS ECHO_C ECHO_N ECHO_T LIBS PROGNAME debug build build_cpu build_vendor build_os host host_cpu host_vendor host_os CC CFLAGS LDFLAGS CPPFLAGS ac_ct_CC EXEEXT OBJEXT CXX CXXFLAGS ac_ct_CXX OOPSE_TEMPLATE_FLAGS EXTRA_CC_FLAG F90 F90FLAGS ac_ct_F90 PREPFLAG PREPDEFFLAG F90LIBS F90_FUNC F90_FUNC_ MOD F90_WORK_FILES_ARG MODDIRFLAG F90MODINCSPEC INSTALL_PROGRAM INSTALL_SCRIPT INSTALL_DATA LN_S SET_MAKE RANLIB ac_ct_RANLIB YACC LEX LEXLIB LEX_OUTPUT_ROOT AR MPI_LIB_DIR MPI_INC_DIR MPI_F90_INC MPI_LIB MPI_F90_LIB USE_MPI CPP EGREP SPRNG_LIBDIR SPRNG_LIB SPRNG_INC HAVE_SPRNG MKL_LIBDIR MKL_LIB MKL_INC HAVE_MKL BATEXT MKINSTALLDIRS OOPSE OOPSE_HOME SUBDIRS FFLAGS LIBOBJS LTLIBOBJS'
316   ac_subst_files=''
317  
318   # Initialize some variables set by options.
# Line 871 | Line 871 | Optional Packages:
871   Optional Packages:
872    --with-PACKAGE[=ARG]    use PACKAGE [ARG=yes]
873    --without-PACKAGE       do not use PACKAGE (same as --with-PACKAGE=no)
874 <  --with-mpi=MPIDIR   give the path for MPI /usr/local
875 <  --with-mpi-libdir=dir  give the path for MPI-libraries MPI_DIR/lib
876 <  --with-mpi_inc=dir  give the path for MPI-include-files MPI_DIR/include
874 >  --with-mpi=<prefix>     compile with MPI libraries in <prefix> [default=no]
875    --with-sprng_prefix=PREFIX
876                            Prefix where SPRNG is installed
877    --with-sprng-libdir=PREFIX  SPRNG library directory
878    --with-sprng-include=PREFIX
879                            SPRNG include directory
880 <  --with-mkl              Do we want MKL will check /usr/local/intel/mkl60 /opt/intel/mkl60
880 >  --with-mkl              Do we want MKL will check /usr/local/intel/mkl61 /opt/intel/mkl61
881  
882   Some influential environment variables:
883    CC          C compiler command
# Line 2668 | Line 2666 | if test -n "$ac_tool_prefix"; then
2666   ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
2667   ac_compiler_gnu=$ac_cv_cxx_compiler_gnu
2668   if test -n "$ac_tool_prefix"; then
2669 <  for ac_prog in $CCC icpc icc xlC CC g++ c++
2669 >  for ac_prog in $CCC icpc icc xlc++ xlC CC g++ c++
2670    do
2671      # Extract the first word of "$ac_tool_prefix$ac_prog", so it can be a program name with args.
2672   set dummy $ac_tool_prefix$ac_prog; ac_word=$2
# Line 2710 | Line 2708 | if test -z "$CXX"; then
2708   fi
2709   if test -z "$CXX"; then
2710    ac_ct_CXX=$CXX
2711 <  for ac_prog in $CCC icpc icc xlC CC g++ c++
2711 >  for ac_prog in $CCC icpc icc xlc++ xlC CC g++ c++
2712   do
2713    # Extract the first word of "$ac_prog", so it can be a program name with args.
2714   set dummy $ac_prog; ac_word=$2
# Line 3526 | Line 3524 | F90FLAGS="$F90FLAGS $ac_verb"
3524   ac_save_F90FLAGS=$F90FLAGS
3525   F90FLAGS="$F90FLAGS $ac_verb"
3526  
3527 < (eval echo $as_me:3529: \"$ac_link\") >&5
3527 > (eval echo $as_me:3527: \"$ac_link\") >&5
3528   ac_f90_v_output=`eval $ac_link 5>&1 2>&1 | grep -v 'Driving:'`
3529   echo "$ac_f90_v_output" >&5
3530   F90FLAGS=$ac_save_F90FLAGS
# Line 3603 | Line 3601 | F90FLAGS="$F90FLAGS $ac_cv_prog_f90_v"
3601   ac_save_F90FLAGS=$F90FLAGS
3602   F90FLAGS="$F90FLAGS $ac_cv_prog_f90_v"
3603  
3604 < (eval echo $as_me:3606: \"$ac_link\") >&5
3604 > (eval echo $as_me:3604: \"$ac_link\") >&5
3605   ac_f90_v_output=`eval $ac_link 5>&1 2>&1 | grep -v 'Driving:'`
3606   echo "$ac_f90_v_output" >&5
3607   F90FLAGS=$ac_save_F90FLAGS
# Line 4213 | Line 4211 | case $debug in
4211  
4212  
4213  
4214 < echo "$as_me:$LINENO: checking whether we are *really* using gcc" >&5
4215 < echo $ECHO_N "checking whether we are *really* using gcc... $ECHO_C" >&6
4214 > echo "$as_me:$LINENO: checking whether we are *really* using GNU cc" >&5
4215 > echo $ECHO_N "checking whether we are *really* using GNU cc... $ECHO_C" >&6
4216   if test "${ac_cv_prog_really_gcc+set}" = set; then
4217    echo $ECHO_N "(cached) $ECHO_C" >&6
4218   else
# Line 4288 | Line 4286 | if test "$ac_test_CFLAGS" != "set"; then
4286          fi;;
4287     *darwin*)
4288          if test "$CC" = xlc -o "$CC" = cc; then
4289 <                CFLAGS="-O3 -qtune=auto -w"
4292 <                echo "*******************************************************"
4293 <                echo "*  You have Darwin on an unknown powerpc system.      *"
4294 <                echo "*  It is recommended that you use                     *"
4295 <                echo "*                                                     *"
4296 <                echo "*  CFLAGS=-O3 -qarch=ppc -qtune=xxx -qansialias -w    *"
4297 <                echo "*                               ^^^                   *"
4298 <                echo "*  where xxx is 601, 603, 604, or whatever kind of    *"
4299 <                echo "*  PowerPC CPU you have.   For more info, man cc.     *"
4300 <                echo "*******************************************************"
4289 >                CFLAGS="-qthreaded -O5 -qtune=auto -qarch=auto -qunroll=auto -qaltivec"
4290          fi;;
4291    esac
4292  
# Line 4683 | Line 4672 | fi
4672  
4673  
4674  
4675 < echo "$as_me:$LINENO: checking whether we are *really* using g++" >&5
4676 < echo $ECHO_N "checking whether we are *really* using g++... $ECHO_C" >&6
4675 > echo "$as_me:$LINENO: checking whether we are *really* using GNU c++" >&5
4676 > echo $ECHO_N "checking whether we are *really* using GNU c++... $ECHO_C" >&6
4677   if test "${ac_cv_prog_really_gxx+set}" = set; then
4678    echo $ECHO_N "(cached) $ECHO_C" >&6
4679   else
# Line 4748 | Line 4737 | if test "$ac_test_CXXFLAGS" != "set"; then
4737                  echo "*******************************************************"
4738          fi;;
4739     *darwin*)
4740 <        if test "$CXX" = xlC; then
4741 <                CXXFLAGS="-O3 -qtune=auto -qansialias -w"
4753 <                echo "*******************************************************"
4754 <                echo "*  You have AIX on an unknown powerpc system.  It is  *"
4755 <                echo "*  recommended that you use                           *"
4756 <                echo "*                                                     *"
4757 <                echo "*  CXXFLAGS=-O3 -qarch=ppc -qtune=xxx -qansialias -w  *"
4758 <                echo "*                                 ^^^                 *"
4759 <                echo "*  where xxx is 601, 603, 604, or whatever kind of    *"
4760 <                echo "*  PowerPC CPU you have.   For more info, man cc.     *"
4761 <                echo "*******************************************************"
4740 >        if test "$CXX" = xlc++; then
4741 >                CXXFLAGS="-qthreaded -O5 -qtune=auto -qarch=auto -qunroll=auto -qaltivec"
4742          fi;;
4743    esac
4744  
# Line 5169 | Line 5149 | if test x"$F90FLAGS" = x ; then
5149                  echo "*******************************************************"
5150          fi;;
5151     *darwin*)
5152 <        if test "$F90" = f90 -o "$F90" = xlf90; then
5153 <                F90FLAGS="-O3 -qtune=auto -w"
5174 <                echo "*********************************************************"
5175 <                echo "*  You have Darwin on an unknown powerpc system.  It is *"
5176 <                echo "*  recommended that you use                             *"
5177 <                echo "*                                                       *"
5178 <                echo "*  CXXFLAGS=-O3 -qarch=ppc -qtune=xxx -qansialias -w    *"
5179 <                echo "*                                 ^^^                   *"
5180 <                echo "*  where xxx is 601, 603, 604, or whatever kind of      *"
5181 <                echo "*  PowerPC CPU you have.   For more info, man xlf.      *"
5182 <                echo "*********************************************************"
5152 >        if test "$F90" = f90 -o "$F90" = xlf90 -o "$F90" = xlf95; then
5153 >                F90FLAGS="-qthreaded -O5 -qtune=auto -qarch=auto -qunroll=auto"
5154          fi;;
5155    esac
5156  
# Line 5840 | Line 5811 | fi
5811    exit 1
5812   fi
5813  
5843 – echo "$as_me:$LINENO: checking for mpi-directory" >&5
5844 – echo $ECHO_N "checking for mpi-directory... $ECHO_C" >&6
5814  
5815 +
5816   # Check whether --with-mpi or --without-mpi was given.
5817   if test "${with_mpi+set}" = set; then
5818    withval="$with_mpi"
5819 <  MPI_DIR="$withval"
5819 >  with_mpi=$withval
5820   else
5821 <  MPI_DIR="/usr/local"
5821 >  with_mpi="no"
5822   fi;
5853 – echo "$as_me:$LINENO: result: $MPI_DIR" >&5
5854 – echo "${ECHO_T}$MPI_DIR" >&6
5823  
5824 <
5825 < echo "$as_me:$LINENO: checking for mpi-lib-directory" >&5
5826 < echo $ECHO_N "checking for mpi-lib-directory... $ECHO_C" >&6
5824 > case "x$with_mpi" in
5825 >        xyes | "x")  USE_MPI=yes;;
5826 >        xno) USE_MPI=no ;;
5827 >        *) MPI="$with_mpi"; USE_MPI=yes ;;
5828 > esac
5829 > if test "$USE_MPI" = "yes" -a -z "$with_mpi"; then
5830 >        MPI="/usr/local"
5831 > fi
5832 > if test "$USE_MPI" = "yes"; then
5833 >        echo "MPI = $MPI"
5834  
5835 < # Check whether --with-mpi_libdir or --without-mpi_libdir was given.
5836 < if test "${with_mpi_libdir+set}" = set; then
5837 <  withval="$with_mpi_libdir"
5838 <  MPI_LIBDIR="$withval"
5835 >
5836 > # Set variables...
5837 > MPI_LIB_DIR="$MPI/lib"
5838 > MPI_INC_DIR="$MPI/include"
5839 >
5840 >
5841 >
5842 > echo "$as_me:$LINENO: checking for mpi.h" >&5
5843 > echo $ECHO_N "checking for mpi.h... $ECHO_C" >&6
5844 > have_mpi_h=0
5845 > echo '#include <mpi.h>' > conftest.cc
5846 > if test -z "`${CXX} -I${MPI_INC_DIR} -c conftest.cc 2>&1`"; then
5847 >        echo "$as_me:$LINENO: result: yes" >&5
5848 > echo "${ECHO_T}yes" >&6
5849 >        have_mpi_h=1
5850   else
5851 <  MPI_LIBDIR="$MPI_DIR/lib"
5852 < fi;
5853 < echo "$as_me:$LINENO: result: $MPI_LIBDIR" >&5
5854 < echo "${ECHO_T}$MPI_LIBDIR" >&6
5851 >        echo "$as_me:$LINENO: result: no! Check MPI include paths" >&5
5852 > echo "${ECHO_T}no! Check MPI include paths" >&6
5853 >        USE_MPI="no"
5854 > fi
5855 > rm -f conftest*
5856 > if test "$have_mpi_h" = 1; then
5857  
5858 + cat >>confdefs.h <<\_ACEOF
5859 + #define HAVE_MPI_H 1
5860 + _ACEOF
5861  
5862 < echo "$as_me:$LINENO: checking for mpi-inc-directory" >&5
5872 < echo $ECHO_N "checking for mpi-inc-directory... $ECHO_C" >&6
5862 > fi
5863  
5864 < # Check whether --with-mpi_inc or --without-mpi_inc was given.
5865 < if test "${with_mpi_inc+set}" = set; then
5866 <  withval="$with_mpi_inc"
5867 <  MPI_INC="$withval"
5864 > echo "$as_me:$LINENO: checking whether mpif.h is usable" >&5
5865 > echo $ECHO_N "checking whether mpif.h is usable... $ECHO_C" >&6
5866 > have_mpif_h=0
5867 > rm -f conftest*
5868 > cat >conftest.f90 <<EOF
5869 > program main
5870 >   include 'mpif.h'
5871 > end
5872 > EOF
5873 > if $F90 -I$MPI_INC_DIR -c conftest.f90 > conftest.out 2>&1 ; then
5874 >        echo "$as_me:$LINENO: result: yes" >&5
5875 > echo "${ECHO_T}yes" >&6
5876 >        MPI_F90_INC="$MPI_INC_DIR"
5877 >        have_mpif_h=1
5878   else
5879 <  MPI_INC="$MPI_DIR/include"
5880 < fi;
5881 < echo "$as_me:$LINENO: result: $MPI_INC" >&5
5882 < echo "${ECHO_T}$MPI_INC" >&6
5879 >        if test -s conftest.out ; then
5880 >                cat conftest.out >> config.log
5881 >        fi
5882 >        echo "$as_me:$LINENO: result: no! Check MPI include paths" >&5
5883 > echo "${ECHO_T}no! Check MPI include paths" >&6
5884 >        USE_MPI="no"
5885 > fi
5886 > rm -f conftest*
5887  
5888 + if test "$have_mpif_h" = 1; then
5889  
5890 + cat >>confdefs.h <<\_ACEOF
5891 + #define HAVE_MPIF_H 1
5892 + _ACEOF
5893  
5894 < echo "$as_me:$LINENO: checking for MPI library" >&5
5895 < echo $ECHO_N "checking for MPI library... $ECHO_C" >&6
5896 < MPI_LIB=""
5897 < case "$host" in
5898 <  *-ibm-aix*)
5899 <    echo "$as_me:$LINENO: checking whether to use signal-based MPI library" >&5
5900 < echo $ECHO_N "checking whether to use signal-based MPI library... $ECHO_C" >&6
5901 <    echo "$as_me:$LINENO: result: $PACX_SIGNAL" >&5
5902 < echo "${ECHO_T}$PACX_SIGNAL" >&6
5903 <    if test "x$PACX_SIGNAL" = "xyes" ; then
5904 <      if test -f "$MPI_LIBDIR/libmpi.a" ; then
5905 <        MPI_LIB="-lmpi"
5906 <      elif test -f "$MPI_LIBDIR/libmpi.so" ; then
5907 <        MPI_LIB="-lmpi"
5908 <      elif test -f "$MPI_LIBDIR/libmpich.a" ; then
5909 <        MPI_LIB="-lmpich"
5910 <      else
5911 <        { { echo "$as_me:$LINENO: error: neither libmpi nor libmpich found; check path for MPI package first..." >&5
5912 < echo "$as_me: error: neither libmpi nor libmpich found; check path for MPI package first..." >&2;}
5913 <   { (exit 1); exit 1; }; }
5914 <      fi
5915 <    else
5916 <      if test -f "$MPI_LIBDIR/libmpi_r.a" ; then
5917 <         MPI_LIB="-lmpi_r"
5918 <      else
5919 <         { { echo "$as_me:$LINENO: error: libmpi_r not found; check path for MPI package..." >&5
5920 < echo "$as_me: error: libmpi_r not found; check path for MPI package..." >&2;}
5921 <   { (exit 1); exit 1; }; }
5922 <      fi
5923 <    fi
5924 <    echo "$as_me:$LINENO: result: found $MPI_LIB" >&5
5925 < echo "${ECHO_T}found $MPI_LIB" >&6
5926 <  ;;
5927 <  *)                             if test -f "$MPI_LIBDIR/libmpich.a" ; then
5928 <      MPI_LIB="-lmpich"
5929 <    elif test -f "$MPI_LIBDIR/libmpi.so" ; then
5930 <      MPI_LIB="-lmpi"
5931 <    elif test -f "$MPI_LIBDIR/libmpi.a" ; then
5932 <      MPI_LIB="-lmpi"
5933 <    else
5934 <      { { echo "$as_me:$LINENO: error: neither libmpi nor libmpich found; check path for MPI package first..." >&5
5935 < echo "$as_me: error: neither libmpi nor libmpich found; check path for MPI package first..." >&2;}
5894 > fi
5895 >
5896 > ac_ext=c
5897 > ac_cpp='$CPP $CPPFLAGS'
5898 > ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
5899 > ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
5900 > ac_compiler_gnu=$ac_cv_c_compiler_gnu
5901 >
5902 > ac_save_LDFLAGS=$LDFLAGS
5903 > LDFLAGS="${LDFLAGS} -L${MPI_LIB_DIR} "
5904 >
5905 > if test x = x"$MPI_LIB"; then
5906 >        echo "$as_me:$LINENO: checking for MPI_Init in -lmpi" >&5
5907 > echo $ECHO_N "checking for MPI_Init in -lmpi... $ECHO_C" >&6
5908 > if test "${ac_cv_lib_mpi_MPI_Init+set}" = set; then
5909 >  echo $ECHO_N "(cached) $ECHO_C" >&6
5910 > else
5911 >  ac_check_lib_save_LIBS=$LIBS
5912 > LIBS="-lmpi  $LIBS"
5913 > cat >conftest.$ac_ext <<_ACEOF
5914 > /* confdefs.h.  */
5915 > _ACEOF
5916 > cat confdefs.h >>conftest.$ac_ext
5917 > cat >>conftest.$ac_ext <<_ACEOF
5918 > /* end confdefs.h.  */
5919 >
5920 > /* Override any gcc2 internal prototype to avoid an error.  */
5921 > #ifdef __cplusplus
5922 > extern "C"
5923 > #endif
5924 > /* We use char because int might match the return type of a gcc2
5925 >   builtin and then its argument prototype would still apply.  */
5926 > char MPI_Init ();
5927 > int
5928 > main ()
5929 > {
5930 > MPI_Init ();
5931 >  ;
5932 >  return 0;
5933 > }
5934 > _ACEOF
5935 > rm -f conftest.$ac_objext conftest$ac_exeext
5936 > if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
5937 >  (eval $ac_link) 2>conftest.er1
5938 >  ac_status=$?
5939 >  grep -v '^ *+' conftest.er1 >conftest.err
5940 >  rm -f conftest.er1
5941 >  cat conftest.err >&5
5942 >  echo "$as_me:$LINENO: \$? = $ac_status" >&5
5943 >  (exit $ac_status); } &&
5944 >         { ac_try='test -z "$ac_c_werror_flag"
5945 >                         || test ! -s conftest.err'
5946 >  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
5947 >  (eval $ac_try) 2>&5
5948 >  ac_status=$?
5949 >  echo "$as_me:$LINENO: \$? = $ac_status" >&5
5950 >  (exit $ac_status); }; } &&
5951 >         { ac_try='test -s conftest$ac_exeext'
5952 >  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
5953 >  (eval $ac_try) 2>&5
5954 >  ac_status=$?
5955 >  echo "$as_me:$LINENO: \$? = $ac_status" >&5
5956 >  (exit $ac_status); }; }; then
5957 >  ac_cv_lib_mpi_MPI_Init=yes
5958 > else
5959 >  echo "$as_me: failed program was:" >&5
5960 > sed 's/^/| /' conftest.$ac_ext >&5
5961 >
5962 > ac_cv_lib_mpi_MPI_Init=no
5963 > fi
5964 > rm -f conftest.err conftest.$ac_objext \
5965 >      conftest$ac_exeext conftest.$ac_ext
5966 > LIBS=$ac_check_lib_save_LIBS
5967 > fi
5968 > echo "$as_me:$LINENO: result: $ac_cv_lib_mpi_MPI_Init" >&5
5969 > echo "${ECHO_T}$ac_cv_lib_mpi_MPI_Init" >&6
5970 > if test $ac_cv_lib_mpi_MPI_Init = yes; then
5971 >  MPI_LIB="-lmpi"
5972 > fi
5973 >
5974 > fi
5975 > if test x = x"$MPI_LIB"; then
5976 >        echo "$as_me:$LINENO: checking for MPI_Init in -lmpich" >&5
5977 > echo $ECHO_N "checking for MPI_Init in -lmpich... $ECHO_C" >&6
5978 > if test "${ac_cv_lib_mpich_MPI_Init+set}" = set; then
5979 >  echo $ECHO_N "(cached) $ECHO_C" >&6
5980 > else
5981 >  ac_check_lib_save_LIBS=$LIBS
5982 > LIBS="-lmpich  $LIBS"
5983 > cat >conftest.$ac_ext <<_ACEOF
5984 > /* confdefs.h.  */
5985 > _ACEOF
5986 > cat confdefs.h >>conftest.$ac_ext
5987 > cat >>conftest.$ac_ext <<_ACEOF
5988 > /* end confdefs.h.  */
5989 >
5990 > /* Override any gcc2 internal prototype to avoid an error.  */
5991 > #ifdef __cplusplus
5992 > extern "C"
5993 > #endif
5994 > /* We use char because int might match the return type of a gcc2
5995 >   builtin and then its argument prototype would still apply.  */
5996 > char MPI_Init ();
5997 > int
5998 > main ()
5999 > {
6000 > MPI_Init ();
6001 >  ;
6002 >  return 0;
6003 > }
6004 > _ACEOF
6005 > rm -f conftest.$ac_objext conftest$ac_exeext
6006 > if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
6007 >  (eval $ac_link) 2>conftest.er1
6008 >  ac_status=$?
6009 >  grep -v '^ *+' conftest.er1 >conftest.err
6010 >  rm -f conftest.er1
6011 >  cat conftest.err >&5
6012 >  echo "$as_me:$LINENO: \$? = $ac_status" >&5
6013 >  (exit $ac_status); } &&
6014 >         { ac_try='test -z "$ac_c_werror_flag"
6015 >                         || test ! -s conftest.err'
6016 >  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
6017 >  (eval $ac_try) 2>&5
6018 >  ac_status=$?
6019 >  echo "$as_me:$LINENO: \$? = $ac_status" >&5
6020 >  (exit $ac_status); }; } &&
6021 >         { ac_try='test -s conftest$ac_exeext'
6022 >  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
6023 >  (eval $ac_try) 2>&5
6024 >  ac_status=$?
6025 >  echo "$as_me:$LINENO: \$? = $ac_status" >&5
6026 >  (exit $ac_status); }; }; then
6027 >  ac_cv_lib_mpich_MPI_Init=yes
6028 > else
6029 >  echo "$as_me: failed program was:" >&5
6030 > sed 's/^/| /' conftest.$ac_ext >&5
6031 >
6032 > ac_cv_lib_mpich_MPI_Init=no
6033 > fi
6034 > rm -f conftest.err conftest.$ac_objext \
6035 >      conftest$ac_exeext conftest.$ac_ext
6036 > LIBS=$ac_check_lib_save_LIBS
6037 > fi
6038 > echo "$as_me:$LINENO: result: $ac_cv_lib_mpich_MPI_Init" >&5
6039 > echo "${ECHO_T}$ac_cv_lib_mpich_MPI_Init" >&6
6040 > if test $ac_cv_lib_mpich_MPI_Init = yes; then
6041 >  MPI_LIB="-lmpich"
6042 > fi
6043 >
6044 > fi
6045 > $as_unset ac_cv_lib_mpi_MPI_Init
6046 > if test x = x"$MPI_LIB"; then
6047 >        echo "$as_me:$LINENO: checking for MPI_Init in -lmpi" >&5
6048 > echo $ECHO_N "checking for MPI_Init in -lmpi... $ECHO_C" >&6
6049 > if test "${ac_cv_lib_mpi_MPI_Init+set}" = set; then
6050 >  echo $ECHO_N "(cached) $ECHO_C" >&6
6051 > else
6052 >  ac_check_lib_save_LIBS=$LIBS
6053 > LIBS="-lmpi "-llam" $LIBS"
6054 > cat >conftest.$ac_ext <<_ACEOF
6055 > /* confdefs.h.  */
6056 > _ACEOF
6057 > cat confdefs.h >>conftest.$ac_ext
6058 > cat >>conftest.$ac_ext <<_ACEOF
6059 > /* end confdefs.h.  */
6060 >
6061 > /* Override any gcc2 internal prototype to avoid an error.  */
6062 > #ifdef __cplusplus
6063 > extern "C"
6064 > #endif
6065 > /* We use char because int might match the return type of a gcc2
6066 >   builtin and then its argument prototype would still apply.  */
6067 > char MPI_Init ();
6068 > int
6069 > main ()
6070 > {
6071 > MPI_Init ();
6072 >  ;
6073 >  return 0;
6074 > }
6075 > _ACEOF
6076 > rm -f conftest.$ac_objext conftest$ac_exeext
6077 > if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
6078 >  (eval $ac_link) 2>conftest.er1
6079 >  ac_status=$?
6080 >  grep -v '^ *+' conftest.er1 >conftest.err
6081 >  rm -f conftest.er1
6082 >  cat conftest.err >&5
6083 >  echo "$as_me:$LINENO: \$? = $ac_status" >&5
6084 >  (exit $ac_status); } &&
6085 >         { ac_try='test -z "$ac_c_werror_flag"
6086 >                         || test ! -s conftest.err'
6087 >  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
6088 >  (eval $ac_try) 2>&5
6089 >  ac_status=$?
6090 >  echo "$as_me:$LINENO: \$? = $ac_status" >&5
6091 >  (exit $ac_status); }; } &&
6092 >         { ac_try='test -s conftest$ac_exeext'
6093 >  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
6094 >  (eval $ac_try) 2>&5
6095 >  ac_status=$?
6096 >  echo "$as_me:$LINENO: \$? = $ac_status" >&5
6097 >  (exit $ac_status); }; }; then
6098 >  ac_cv_lib_mpi_MPI_Init=yes
6099 > else
6100 >  echo "$as_me: failed program was:" >&5
6101 > sed 's/^/| /' conftest.$ac_ext >&5
6102 >
6103 > ac_cv_lib_mpi_MPI_Init=no
6104 > fi
6105 > rm -f conftest.err conftest.$ac_objext \
6106 >      conftest$ac_exeext conftest.$ac_ext
6107 > LIBS=$ac_check_lib_save_LIBS
6108 > fi
6109 > echo "$as_me:$LINENO: result: $ac_cv_lib_mpi_MPI_Init" >&5
6110 > echo "${ECHO_T}$ac_cv_lib_mpi_MPI_Init" >&6
6111 > if test $ac_cv_lib_mpi_MPI_Init = yes; then
6112 >  MPI_LIB="-lmpi -llam"
6113 > fi
6114 >
6115 > fi
6116 >
6117 > $as_unset ac_cv_lib_mpi_MPI_Init
6118 > if test x = x"$MPI_LIB"; then
6119 > echo "$as_me:$LINENO: checking for MPI_Init in -lmpi" >&5
6120 > echo $ECHO_N "checking for MPI_Init in -lmpi... $ECHO_C" >&6
6121 > if test "${ac_cv_lib_mpi_MPI_Init+set}" = set; then
6122 >  echo $ECHO_N "(cached) $ECHO_C" >&6
6123 > else
6124 >  ac_check_lib_save_LIBS=$LIBS
6125 > LIBS="-lmpi -llam -lpthread $LIBS"
6126 > cat >conftest.$ac_ext <<_ACEOF
6127 > /* confdefs.h.  */
6128 > _ACEOF
6129 > cat confdefs.h >>conftest.$ac_ext
6130 > cat >>conftest.$ac_ext <<_ACEOF
6131 > /* end confdefs.h.  */
6132 >
6133 > /* Override any gcc2 internal prototype to avoid an error.  */
6134 > #ifdef __cplusplus
6135 > extern "C"
6136 > #endif
6137 > /* We use char because int might match the return type of a gcc2
6138 >   builtin and then its argument prototype would still apply.  */
6139 > char MPI_Init ();
6140 > int
6141 > main ()
6142 > {
6143 > MPI_Init ();
6144 >  ;
6145 >  return 0;
6146 > }
6147 > _ACEOF
6148 > rm -f conftest.$ac_objext conftest$ac_exeext
6149 > if { (eval echo "$as_me:$LINENO: \"$ac_link\"") >&5
6150 >  (eval $ac_link) 2>conftest.er1
6151 >  ac_status=$?
6152 >  grep -v '^ *+' conftest.er1 >conftest.err
6153 >  rm -f conftest.er1
6154 >  cat conftest.err >&5
6155 >  echo "$as_me:$LINENO: \$? = $ac_status" >&5
6156 >  (exit $ac_status); } &&
6157 >         { ac_try='test -z "$ac_c_werror_flag"
6158 >                         || test ! -s conftest.err'
6159 >  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
6160 >  (eval $ac_try) 2>&5
6161 >  ac_status=$?
6162 >  echo "$as_me:$LINENO: \$? = $ac_status" >&5
6163 >  (exit $ac_status); }; } &&
6164 >         { ac_try='test -s conftest$ac_exeext'
6165 >  { (eval echo "$as_me:$LINENO: \"$ac_try\"") >&5
6166 >  (eval $ac_try) 2>&5
6167 >  ac_status=$?
6168 >  echo "$as_me:$LINENO: \$? = $ac_status" >&5
6169 >  (exit $ac_status); }; }; then
6170 >  ac_cv_lib_mpi_MPI_Init=yes
6171 > else
6172 >  echo "$as_me: failed program was:" >&5
6173 > sed 's/^/| /' conftest.$ac_ext >&5
6174 >
6175 > ac_cv_lib_mpi_MPI_Init=no
6176 > fi
6177 > rm -f conftest.err conftest.$ac_objext \
6178 >      conftest$ac_exeext conftest.$ac_ext
6179 > LIBS=$ac_check_lib_save_LIBS
6180 > fi
6181 > echo "$as_me:$LINENO: result: $ac_cv_lib_mpi_MPI_Init" >&5
6182 > echo "${ECHO_T}$ac_cv_lib_mpi_MPI_Init" >&6
6183 > if test $ac_cv_lib_mpi_MPI_Init = yes; then
6184 >  MPI_LIB="-lmpi -llam -lpthread"
6185 > else
6186 >
6187 >             { { echo "$as_me:$LINENO: error: Didn't find liblam, libmpi, or libmpich; check path for MPI package first..." >&5
6188 > echo "$as_me: error: Didn't find liblam, libmpi, or libmpich; check path for MPI package first..." >&2;}
6189     { (exit 1); exit 1; }; }
6190 <    fi
5930 <    echo "$as_me:$LINENO: result: found $MPI_LIB" >&5
5931 < echo "${ECHO_T}found $MPI_LIB" >&6
5932 <  ;;
5933 < esac
6190 >             USE_MPI="no"
6191  
6192 + fi
6193  
6194 + fi
6195  
6196 +
6197 +
6198 + echo "$as_me:$LINENO: checking for MPI Fortran library" >&5
6199 + echo $ECHO_N "checking for MPI Fortran library... $ECHO_C" >&6
6200 + MPI_F90_LIB=""
6201 + if test -f "$MPI_LIB_DIR/libfmpich.a" ; then
6202 +        MPI_F90_LIB="-lfmpich"
6203 + elif test -f "$MPI_LIB_DIR/liblamf77mpi.a" ; then
6204 +        MPI_F90_LIB="-llamf77mpi"
6205 + else
6206 +                        MPI_F90_LIB="  "
6207 + fi
6208 + echo "$as_me:$LINENO: result: found $MPI_F90_LIB" >&5
6209 + echo "${ECHO_T}found $MPI_F90_LIB" >&6
6210 +
6211 +
6212 + fi
6213 +
6214 +
6215 +
6216   ac_ext=c
6217   ac_cpp='$CPP $CPPFLAGS'
6218   ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
# Line 6713 | Line 6992 | fi
6992  
6993    CPPFLAGS=$ac_save_CPPFLAGS
6994    LDFLAGS=$ac_save_LDFLAGS
6995 <  ac_ext=f90
6996 < ac_compile='$F90 -c $F90FLAGS conftest.$ac_ext >&5'
6997 < ac_link='$F90 -o conftest$ac_exeext $F90FLAGS $LD90FLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
6998 < ac_compiler_gnu=$ac_cv_f90_compiler_gnu
6995 >  ac_ext=c
6996 > ac_cpp='$CPP $CPPFLAGS'
6997 > ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
6998 > ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
6999 > ac_compiler_gnu=$ac_cv_c_compiler_gnu
7000  
7001  
7002    if test x_$HAVE_SPRNG != x_yes; then
# Line 6737 | Line 7017 | echo "${ECHO_T}yes" >&6
7017    withval="$with_mkl"
7018       echo "$as_me:$LINENO: result: yes" >&5
7019   echo "${ECHO_T}yes" >&6
7020 <    for dir in $withval /usr/local/intel/mkl60 /opt/intel/mkl60; do
7020 >    for dir in $withval /usr/local/intel/mkl61 /opt/intel/mkl61; do
7021          mkldir="$dir"
7022          if test -f "$dir/include/mkl.h"; then
7023              found_mkl="yes";
# Line 6981 | Line 7261 | fi
7261  
7262    CPPFLAGS=$ac_save_CPPFLAGS
7263    LDFLAGS=$ac_save_LDFLAGS
7264 <  ac_ext=f90
7265 < ac_compile='$F90 -c $F90FLAGS conftest.$ac_ext >&5'
7266 < ac_link='$F90 -o conftest$ac_exeext $F90FLAGS $LD90FLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
7267 < ac_compiler_gnu=$ac_cv_f90_compiler_gnu
7264 >  ac_ext=c
7265 > ac_cpp='$CPP $CPPFLAGS'
7266 > ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
7267 > ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
7268 > ac_compiler_gnu=$ac_cv_c_compiler_gnu
7269  
7270  
7271    if test x_$HAVE_MKL != x_yes; then
# Line 7031 | Line 7312 | MKINSTALLDIRS=`pwd`/ac-tools/"shtool mkdir -p -f"
7312  
7313   MKINSTALLDIRS=`pwd`/ac-tools/"shtool mkdir -p -f"
7314  
7315 < SUBDIRS="libBASS libmdtools src forceFields samples utils utils/sysbuilder staticProps third-party"
7315 > SUBDIRS="libBASS libmdtools src forceFields samples utils utils/sysbuilder staticProps third-party "
7316  
7317   CFLAGS=${CFLAGS-""}
7318   CXXFLAGS=${CXXFLAGS-""}
# Line 7066 | Line 7347 | esac
7347  
7348  
7349  
7350 <          ac_config_headers="$ac_config_headers libmdtools/config.h"
7350 >                    ac_config_headers="$ac_config_headers libBASS/config.h libmdtools/config.h"
7351  
7352                                                                                                                                                                  ac_config_files="$ac_config_files Makefile libBASS/Makefile libmdtools/Makefile src/Makefile utils/Makefile utils/sysbuilder/Makefile forceFields/Makefile samples/Makefile staticProps/Makefile third-party/Makefile samples/alkane/Makefile samples/argon/Makefile samples/beadLipid/Makefile samples/lipid/Makefile samples/metals/Makefile samples/water/Makefile"
7353  
# Line 7612 | Line 7893 | do
7893    "samples/lipid/Makefile" ) CONFIG_FILES="$CONFIG_FILES samples/lipid/Makefile" ;;
7894    "samples/metals/Makefile" ) CONFIG_FILES="$CONFIG_FILES samples/metals/Makefile" ;;
7895    "samples/water/Makefile" ) CONFIG_FILES="$CONFIG_FILES samples/water/Makefile" ;;
7896 +  "libBASS/config.h" ) CONFIG_HEADERS="$CONFIG_HEADERS libBASS/config.h" ;;
7897    "libmdtools/config.h" ) CONFIG_HEADERS="$CONFIG_HEADERS libmdtools/config.h" ;;
7898    *) { { echo "$as_me:$LINENO: error: invalid argument: $ac_config_target" >&5
7899   echo "$as_me: error: invalid argument: $ac_config_target" >&2;}
# Line 7743 | Line 8025 | s,@AR@,$AR,;t t
8025   s,@LEXLIB@,$LEXLIB,;t t
8026   s,@LEX_OUTPUT_ROOT@,$LEX_OUTPUT_ROOT,;t t
8027   s,@AR@,$AR,;t t
8028 < s,@mpi@,$mpi,;t t
8029 < s,@MPI_LIBDIR@,$MPI_LIBDIR,;t t
8030 < s,@MPI_INC@,$MPI_INC,;t t
8028 > s,@MPI_LIB_DIR@,$MPI_LIB_DIR,;t t
8029 > s,@MPI_INC_DIR@,$MPI_INC_DIR,;t t
8030 > s,@MPI_F90_INC@,$MPI_F90_INC,;t t
8031   s,@MPI_LIB@,$MPI_LIB,;t t
8032 + s,@MPI_F90_LIB@,$MPI_F90_LIB,;t t
8033 + s,@USE_MPI@,$USE_MPI,;t t
8034   s,@CPP@,$CPP,;t t
8035   s,@EGREP@,$EGREP,;t t
8036   s,@SPRNG_LIBDIR@,$SPRNG_LIBDIR,;t t

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