--- trunk/OOPSE/configure 2004/05/27 16:20:36 1202 +++ trunk/OOPSE/configure 2004/06/04 02:38:23 1233 @@ -311,7 +311,7 @@ ac_subst_vars='SHELL PATH_SEPARATOR PACKAGE_NAME PACKA # include #endif" -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_F90INC MPI_LIB MPI_F90LIB 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' +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' ac_subst_files='' # Initialize some variables set by options. @@ -870,9 +870,7 @@ Optional Packages: Optional Packages: --with-PACKAGE[=ARG] use PACKAGE [ARG=yes] --without-PACKAGE do not use PACKAGE (same as --with-PACKAGE=no) - --with-mpi=MPIDIR give the path for MPI /usr/local - --with-mpi-libdir=dir give the path for MPI-libraries MPI_DIR/lib - --with-mpi-inc=dir give the path for MPI-include-files MPI_DIR/include + --with-mpi= compile with MPI libraries in [default=no] --with-sprng_prefix=PREFIX Prefix where SPRNG is installed --with-sprng-libdir=PREFIX SPRNG library directory @@ -1836,7 +1834,6 @@ ac_configure="$SHELL $ac_aux_dir/configure" # This sho - # set program name PROGNAME="oopse" @@ -3357,7 +3354,7 @@ F90FLAGS="$F90FLAGS $ac_verb" ac_save_F90FLAGS=$F90FLAGS F90FLAGS="$F90FLAGS $ac_verb" -(eval echo $as_me:3360: \"$ac_link\") >&5 +(eval echo $as_me:3357: \"$ac_link\") >&5 ac_f90_v_output=`eval $ac_link 5>&1 2>&1 | grep -v 'Driving:'` echo "$ac_f90_v_output" >&5 F90FLAGS=$ac_save_F90FLAGS @@ -3434,7 +3431,7 @@ F90FLAGS="$F90FLAGS $ac_cv_prog_f90_v" ac_save_F90FLAGS=$F90FLAGS F90FLAGS="$F90FLAGS $ac_cv_prog_f90_v" -(eval echo $as_me:3437: \"$ac_link\") >&5 +(eval echo $as_me:3434: \"$ac_link\") >&5 ac_f90_v_output=`eval $ac_link 5>&1 2>&1 | grep -v 'Driving:'` echo "$ac_f90_v_output" >&5 F90FLAGS=$ac_save_F90FLAGS @@ -5579,84 +5576,88 @@ echo "$as_me:$LINENO: checking for mpi-directory" >&5 exit 1 fi -echo "$as_me:$LINENO: checking for mpi-directory" >&5 -echo $ECHO_N "checking for mpi-directory... $ECHO_C" >&6 + # Check whether --with-mpi or --without-mpi was given. if test "${with_mpi+set}" = set; then withval="$with_mpi" - MPI_DIR="$withval" + with_mpi=$withval else - MPI_DIR="/usr/local" + with_mpi="no" fi; -echo "$as_me:$LINENO: result: $MPI_DIR" >&5 -echo "${ECHO_T}$MPI_DIR" >&6 - -echo "$as_me:$LINENO: checking for mpi-lib-directory" >&5 -echo $ECHO_N "checking for mpi-lib-directory... $ECHO_C" >&6 +case "x$with_mpi" in + xyes | "x") USE_MPI=yes;; + xno) USE_MPI=no ;; + *) MPI="$with_mpi"; USE_MPI=yes ;; +esac +if test "$USE_MPI" = "yes" -a -z "$with_mpi"; then + MPI="/usr/local" +fi +if test "$USE_MPI" = "yes"; then + echo "MPI = $MPI" -# Check whether --with-mpi_libdir or --without-mpi_libdir was given. -if test "${with_mpi_libdir+set}" = set; then - withval="$with_mpi_libdir" - MPI_LIBDIR="$withval" -else - MPI_LIBDIR="$MPI_DIR/lib" -fi; -echo "$as_me:$LINENO: result: $MPI_LIBDIR" >&5 -echo "${ECHO_T}$MPI_LIBDIR" >&6 - -echo "$as_me:$LINENO: checking for mpi-inc-directory" >&5 -echo $ECHO_N "checking for mpi-inc-directory... $ECHO_C" >&6 +# Set variables... +MPI_LIB_DIR="$MPI/lib" +MPI_INC_DIR="$MPI/include" -# Check whether --with-mpi-inc or --without-mpi-inc was given. -if test "${with_mpi_inc+set}" = set; then - withval="$with_mpi_inc" - MPI_INC="$withval" -else - MPI_INC="$MPI_DIR/include" -fi; -echo "$as_me:$LINENO: result: $MPI_INC" >&5 -echo "${ECHO_T}$MPI_INC" >&6 echo "$as_me:$LINENO: checking for mpi.h" >&5 echo $ECHO_N "checking for mpi.h... $ECHO_C" >&6 -HAVE_MPIDOTH_C="no" +have_mpi_h=0 echo '#include ' > conftest.cc -if test -z "`${CXX} -I${MPI_INC} -c conftest.cc 2>&1`"; then - echo "$as_me:$LINENO: result: yes" >&5 +if test -z "`${CXX} -I${MPI_INC_DIR} -c conftest.cc 2>&1`"; then + echo "$as_me:$LINENO: result: yes" >&5 echo "${ECHO_T}yes" >&6 - HAVE_MPIDOTH_C="yes" + have_mpi_h=1 else - echo "$as_me:$LINENO: result: no! Check MPI include paths" >&5 + echo "$as_me:$LINENO: result: no! Check MPI include paths" >&5 echo "${ECHO_T}no! Check MPI include paths" >&6 + USE_MPI="no" fi rm -f conftest* +if test "$have_mpi_h" = 1; then +cat >>confdefs.h <<\_ACEOF +#define HAVE_MPI_H 1 +_ACEOF + +fi + echo "$as_me:$LINENO: checking whether mpif.h is usable" >&5 echo $ECHO_N "checking whether mpif.h is usable... $ECHO_C" >&6 -HAVE_MPIFDOTH_F90="no" +have_mpif_h=0 rm -f conftest* cat >conftest.f90 < conftest.out 2>&1 ; then - echo "$as_me:$LINENO: result: yes" >&5 -echo "${ECHO_T}yes" >&6 - MPI_F90INC="$MPI_INC" - HAVE_MPIFDOTH_F90="yes" +if $F90 -I$MPI_INC_DIR -c conftest.f90 > conftest.out 2>&1 ; then + echo "$as_me:$LINENO: result: yes" >&5 +echo "${ECHO_T}yes" >&6 + MPI_F90_INC="$MPI_INC" + have_mpif_h=1 else - if test -s conftest.out ; then cat conftest.out >> config.log ; fi - echo "$as_me:$LINENO: result: no! Check MPI include paths" >&5 + if test -s conftest.out ; then + cat conftest.out >> config.log + fi + echo "$as_me:$LINENO: result: no! Check MPI include paths" >&5 echo "${ECHO_T}no! Check MPI include paths" >&6 + USE_MPI="no" fi rm -f conftest* +if test "$have_mpif_h" = 1; then +cat >>confdefs.h <<\_ACEOF +#define HAVE_MPIF_H 1 +_ACEOF + +fi + ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' @@ -5664,10 +5665,10 @@ LDFLAGS="${LDFLAGS} -L${MPI_LIBDIR} " ac_compiler_gnu=$ac_cv_c_compiler_gnu ac_save_LDFLAGS=$LDFLAGS -LDFLAGS="${LDFLAGS} -L${MPI_LIBDIR} " +LDFLAGS="${LDFLAGS} -L${MPI_LIB_DIR} " if test x = x"$MPI_LIB"; then - echo "$as_me:$LINENO: checking for MPI_Init in -lmpi" >&5 + echo "$as_me:$LINENO: checking for MPI_Init in -lmpi" >&5 echo $ECHO_N "checking for MPI_Init in -lmpi... $ECHO_C" >&6 if test "${ac_cv_lib_mpi_MPI_Init+set}" = set; then echo $ECHO_N "(cached) $ECHO_C" >&6 @@ -5727,7 +5728,7 @@ if test x = x"$MPI_LIB"; then fi if test x = x"$MPI_LIB"; then - echo "$as_me:$LINENO: checking for MPI_Init in -lmpich" >&5 + echo "$as_me:$LINENO: checking for MPI_Init in -lmpich" >&5 echo $ECHO_N "checking for MPI_Init in -lmpich... $ECHO_C" >&6 if test "${ac_cv_lib_mpich_MPI_Init+set}" = set; then echo $ECHO_N "(cached) $ECHO_C" >&6 @@ -5788,7 +5789,7 @@ if test x = x"$MPI_LIB"; then fi $as_unset ac_cv_lib_mpi_MPI_Init if test x = x"$MPI_LIB"; then - echo "$as_me:$LINENO: checking for MPI_Init in -lmpi" >&5 + echo "$as_me:$LINENO: checking for MPI_Init in -lmpi" >&5 echo $ECHO_N "checking for MPI_Init in -lmpi... $ECHO_C" >&6 if test "${ac_cv_lib_mpi_MPI_Init+set}" = set; then echo $ECHO_N "(cached) $ECHO_C" >&6 @@ -5850,7 +5851,7 @@ if test x = x"$MPI_LIB"; then $as_unset ac_cv_lib_mpi_MPI_Init if test x = x"$MPI_LIB"; then - echo "$as_me:$LINENO: checking for MPI_Init in -lmpi" >&5 +echo "$as_me:$LINENO: checking for MPI_Init in -lmpi" >&5 echo $ECHO_N "checking for MPI_Init in -lmpi... $ECHO_C" >&6 if test "${ac_cv_lib_mpi_MPI_Init+set}" = set; then echo $ECHO_N "(cached) $ECHO_C" >&6 @@ -5907,34 +5908,36 @@ else if test $ac_cv_lib_mpi_MPI_Init = yes; then MPI_LIB="-lmpi -llam -lpthread" else - { { echo "$as_me:$LINENO: error: Didn't find liblam, libmpi, or libmpich; check path for MPI package first..." >&5 + + { { echo "$as_me:$LINENO: error: Didn't find liblam, libmpi, or libmpich; check path for MPI package first..." >&5 echo "$as_me: error: Didn't find liblam, libmpi, or libmpich; check path for MPI package first..." >&2;} { (exit 1); exit 1; }; } + USE_MPI="no" + fi fi -echo "$as_me:$LINENO: result: found $MPI_LIB" >&5 -echo "${ECHO_T}found $MPI_LIB" >&6 echo "$as_me:$LINENO: checking for MPI Fortran library" >&5 echo $ECHO_N "checking for MPI Fortran library... $ECHO_C" >&6 -MPI_F90LIB="" -if test -f "$MPI_LIBDIR/libfmpich.a" ; then - MPI_F90LIB="-lfmpich" -elif test -f "$MPI_LIBDIR/liblamf77mpi.a" ; then - MPI_F90LIB="-llamf77mpi" +MPI_F90_LIB="" +if test -f "$MPI_LIB_DIR/libfmpich.a" ; then + MPI_F90_LIB="-lfmpich" +elif test -f "$MPI_LIB_DIR/liblamf77mpi.a" ; then + MPI_F90_LIB="-llamf77mpi" else - # nothing special found, we'll assume that the C library is all we need - MPI_F90LIB=" " -fi -echo "$as_me:$LINENO: result: found $MPI_F90LIB" >&5 -echo "${ECHO_T}found $MPI_F90LIB" >&6 + MPI_F90_LIB=" " +fi +echo "$as_me:$LINENO: result: found $MPI_F90_LIB" >&5 +echo "${ECHO_T}found $MPI_F90_LIB" >&6 +fi + ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' @@ -6983,7 +6986,7 @@ SUBDIRS="libBASS libmdtools src forceFields samples ut MKINSTALLDIRS=`pwd`/ac-tools/"shtool mkdir -p -f" -SUBDIRS="libBASS libmdtools src forceFields samples utils utils/sysbuilder staticProps third-party shapes" +SUBDIRS="libBASS libmdtools src forceFields samples utils utils/sysbuilder staticProps third-party " CFLAGS=${CFLAGS-""} CXXFLAGS=${CXXFLAGS-""} @@ -7018,9 +7021,9 @@ esac - ac_config_headers="$ac_config_headers libmdtools/config.h" + ac_config_headers="$ac_config_headers libBASS/config.h libmdtools/config.h" - ac_config_files="$ac_config_files Makefile libBASS/Makefile libmdtools/Makefile src/Makefile utils/Makefile utils/sysbuilder/Makefile forceFields/Makefile samples/Makefile staticProps/Makefile third-party/Makefile samples/alkane/Makefile samples/argon/Makefile samples/beadLipid/Makefile samples/lipid/Makefile samples/metals/Makefile samples/water/Makefile shapes/Makefile" + ac_config_files="$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" cat >confcache <<\_ACEOF @@ -7563,7 +7566,7 @@ do "samples/lipid/Makefile" ) CONFIG_FILES="$CONFIG_FILES samples/lipid/Makefile" ;; "samples/metals/Makefile" ) CONFIG_FILES="$CONFIG_FILES samples/metals/Makefile" ;; "samples/water/Makefile" ) CONFIG_FILES="$CONFIG_FILES samples/water/Makefile" ;; - "shapes/Makefile" ) CONFIG_FILES="$CONFIG_FILES shapes/Makefile" ;; + "libBASS/config.h" ) CONFIG_HEADERS="$CONFIG_HEADERS libBASS/config.h" ;; "libmdtools/config.h" ) CONFIG_HEADERS="$CONFIG_HEADERS libmdtools/config.h" ;; *) { { echo "$as_me:$LINENO: error: invalid argument: $ac_config_target" >&5 echo "$as_me: error: invalid argument: $ac_config_target" >&2;} @@ -7695,12 +7698,12 @@ s,@mpi@,$mpi,;t t s,@LEXLIB@,$LEXLIB,;t t s,@LEX_OUTPUT_ROOT@,$LEX_OUTPUT_ROOT,;t t s,@AR@,$AR,;t t -s,@mpi@,$mpi,;t t -s,@MPI_LIBDIR@,$MPI_LIBDIR,;t t -s,@MPI_INC@,$MPI_INC,;t t -s,@MPI_F90INC@,$MPI_F90INC,;t t +s,@MPI_LIB_DIR@,$MPI_LIB_DIR,;t t +s,@MPI_INC_DIR@,$MPI_INC_DIR,;t t +s,@MPI_F90_INC@,$MPI_F90_INC,;t t s,@MPI_LIB@,$MPI_LIB,;t t -s,@MPI_F90LIB@,$MPI_F90LIB,;t t +s,@MPI_F90_LIB@,$MPI_F90_LIB,;t t +s,@USE_MPI@,$USE_MPI,;t t s,@CPP@,$CPP,;t t s,@EGREP@,$EGREP,;t t s,@SPRNG_LIBDIR@,$SPRNG_LIBDIR,;t t