311 |
|
# include <unistd.h> |
312 |
|
#endif" |
313 |
|
|
314 |
< |
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' |
314 |
> |
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' |
315 |
|
ac_subst_files='' |
316 |
|
|
317 |
|
# Initialize some variables set by options. |
870 |
|
Optional Packages: |
871 |
|
--with-PACKAGE[=ARG] use PACKAGE [ARG=yes] |
872 |
|
--without-PACKAGE do not use PACKAGE (same as --with-PACKAGE=no) |
873 |
< |
--with-mpi=MPIDIR give the path for MPI /usr/local |
874 |
< |
--with-mpi-libdir=dir give the path for MPI-libraries MPI_DIR/lib |
875 |
< |
--with-mpi-inc=dir give the path for MPI-include-files MPI_DIR/include |
873 |
> |
--with-mpi=<prefix> compile with MPI libraries in <prefix> [default=no] |
874 |
|
--with-sprng_prefix=PREFIX |
875 |
|
Prefix where SPRNG is installed |
876 |
|
--with-sprng-libdir=PREFIX SPRNG library directory |
1834 |
|
|
1835 |
|
|
1836 |
|
|
1839 |
– |
|
1837 |
|
# set program name |
1838 |
|
PROGNAME="oopse" |
1839 |
|
|
3354 |
|
ac_save_F90FLAGS=$F90FLAGS |
3355 |
|
F90FLAGS="$F90FLAGS $ac_verb" |
3356 |
|
|
3357 |
< |
(eval echo $as_me:3360: \"$ac_link\") >&5 |
3357 |
> |
(eval echo $as_me:3357: \"$ac_link\") >&5 |
3358 |
|
ac_f90_v_output=`eval $ac_link 5>&1 2>&1 | grep -v 'Driving:'` |
3359 |
|
echo "$ac_f90_v_output" >&5 |
3360 |
|
F90FLAGS=$ac_save_F90FLAGS |
3431 |
|
ac_save_F90FLAGS=$F90FLAGS |
3432 |
|
F90FLAGS="$F90FLAGS $ac_cv_prog_f90_v" |
3433 |
|
|
3434 |
< |
(eval echo $as_me:3437: \"$ac_link\") >&5 |
3434 |
> |
(eval echo $as_me:3434: \"$ac_link\") >&5 |
3435 |
|
ac_f90_v_output=`eval $ac_link 5>&1 2>&1 | grep -v 'Driving:'` |
3436 |
|
echo "$ac_f90_v_output" >&5 |
3437 |
|
F90FLAGS=$ac_save_F90FLAGS |
5576 |
|
exit 1 |
5577 |
|
fi |
5578 |
|
|
5579 |
< |
echo "$as_me:$LINENO: checking for mpi-directory" >&5 |
5583 |
< |
echo $ECHO_N "checking for mpi-directory... $ECHO_C" >&6 |
5579 |
> |
|
5580 |
|
|
5581 |
|
# Check whether --with-mpi or --without-mpi was given. |
5582 |
|
if test "${with_mpi+set}" = set; then |
5583 |
|
withval="$with_mpi" |
5584 |
< |
MPI_DIR="$withval" |
5584 |
> |
with_mpi=$withval |
5585 |
|
else |
5586 |
< |
MPI_DIR="/usr/local" |
5586 |
> |
with_mpi="no" |
5587 |
|
fi; |
5592 |
– |
echo "$as_me:$LINENO: result: $MPI_DIR" >&5 |
5593 |
– |
echo "${ECHO_T}$MPI_DIR" >&6 |
5588 |
|
|
5589 |
< |
|
5590 |
< |
echo "$as_me:$LINENO: checking for mpi-lib-directory" >&5 |
5591 |
< |
echo $ECHO_N "checking for mpi-lib-directory... $ECHO_C" >&6 |
5589 |
> |
case "x$with_mpi" in |
5590 |
> |
xyes | "x") USE_MPI=yes;; |
5591 |
> |
xno) USE_MPI=no ;; |
5592 |
> |
*) MPI="$with_mpi"; USE_MPI=yes ;; |
5593 |
> |
esac |
5594 |
> |
if test "$USE_MPI" = "yes" -a -z "$with_mpi"; then |
5595 |
> |
MPI="/usr/local" |
5596 |
> |
fi |
5597 |
> |
if test "$USE_MPI" = "yes"; then |
5598 |
> |
echo "MPI = $MPI" |
5599 |
|
|
5599 |
– |
# Check whether --with-mpi_libdir or --without-mpi_libdir was given. |
5600 |
– |
if test "${with_mpi_libdir+set}" = set; then |
5601 |
– |
withval="$with_mpi_libdir" |
5602 |
– |
MPI_LIBDIR="$withval" |
5603 |
– |
else |
5604 |
– |
MPI_LIBDIR="$MPI_DIR/lib" |
5605 |
– |
fi; |
5606 |
– |
echo "$as_me:$LINENO: result: $MPI_LIBDIR" >&5 |
5607 |
– |
echo "${ECHO_T}$MPI_LIBDIR" >&6 |
5600 |
|
|
5601 |
< |
|
5602 |
< |
echo "$as_me:$LINENO: checking for mpi-inc-directory" >&5 |
5603 |
< |
echo $ECHO_N "checking for mpi-inc-directory... $ECHO_C" >&6 |
5601 |
> |
# Set variables... |
5602 |
> |
MPI_LIB_DIR="$MPI/lib" |
5603 |
> |
MPI_INC_DIR="$MPI/include" |
5604 |
|
|
5613 |
– |
# Check whether --with-mpi-inc or --without-mpi-inc was given. |
5614 |
– |
if test "${with_mpi_inc+set}" = set; then |
5615 |
– |
withval="$with_mpi_inc" |
5616 |
– |
MPI_INC="$withval" |
5617 |
– |
else |
5618 |
– |
MPI_INC="$MPI_DIR/include" |
5619 |
– |
fi; |
5620 |
– |
echo "$as_me:$LINENO: result: $MPI_INC" >&5 |
5621 |
– |
echo "${ECHO_T}$MPI_INC" >&6 |
5605 |
|
|
5606 |
|
|
5607 |
|
echo "$as_me:$LINENO: checking for mpi.h" >&5 |
5608 |
|
echo $ECHO_N "checking for mpi.h... $ECHO_C" >&6 |
5609 |
< |
HAVE_MPIDOTH_C="no" |
5609 |
> |
have_mpi_h=0 |
5610 |
|
echo '#include <mpi.h>' > conftest.cc |
5611 |
< |
if test -z "`${CXX} -I${MPI_INC} -c conftest.cc 2>&1`"; then |
5612 |
< |
echo "$as_me:$LINENO: result: yes" >&5 |
5611 |
> |
if test -z "`${CXX} -I${MPI_INC_DIR} -c conftest.cc 2>&1`"; then |
5612 |
> |
echo "$as_me:$LINENO: result: yes" >&5 |
5613 |
|
echo "${ECHO_T}yes" >&6 |
5614 |
< |
HAVE_MPIDOTH_C="yes" |
5614 |
> |
have_mpi_h=1 |
5615 |
|
else |
5616 |
< |
echo "$as_me:$LINENO: result: no! Check MPI include paths" >&5 |
5616 |
> |
echo "$as_me:$LINENO: result: no! Check MPI include paths" >&5 |
5617 |
|
echo "${ECHO_T}no! Check MPI include paths" >&6 |
5618 |
+ |
USE_MPI="no" |
5619 |
|
fi |
5620 |
|
rm -f conftest* |
5621 |
+ |
if test "$have_mpi_h" = 1; then |
5622 |
|
|
5623 |
+ |
cat >>confdefs.h <<\_ACEOF |
5624 |
+ |
#define HAVE_MPI_H 1 |
5625 |
+ |
_ACEOF |
5626 |
+ |
|
5627 |
+ |
fi |
5628 |
+ |
|
5629 |
|
echo "$as_me:$LINENO: checking whether mpif.h is usable" >&5 |
5630 |
|
echo $ECHO_N "checking whether mpif.h is usable... $ECHO_C" >&6 |
5631 |
< |
HAVE_MPIFDOTH_F90="no" |
5631 |
> |
have_mpif_h=0 |
5632 |
|
rm -f conftest* |
5633 |
|
cat >conftest.f90 <<EOF |
5634 |
|
program main |
5635 |
< |
include 'mpif.h' |
5635 |
> |
include 'mpif.h' |
5636 |
|
end |
5637 |
|
EOF |
5638 |
< |
if $F90 -I$MPI_INC -c conftest.f90 > conftest.out 2>&1 ; then |
5639 |
< |
echo "$as_me:$LINENO: result: yes" >&5 |
5640 |
< |
echo "${ECHO_T}yes" >&6 |
5641 |
< |
MPI_F90INC="$MPI_INC" |
5642 |
< |
HAVE_MPIFDOTH_F90="yes" |
5638 |
> |
if $F90 -I$MPI_INC_DIR -c conftest.f90 > conftest.out 2>&1 ; then |
5639 |
> |
echo "$as_me:$LINENO: result: yes" >&5 |
5640 |
> |
echo "${ECHO_T}yes" >&6 |
5641 |
> |
MPI_F90_INC="$MPI_INC" |
5642 |
> |
have_mpif_h=1 |
5643 |
|
else |
5644 |
< |
if test -s conftest.out ; then cat conftest.out >> config.log ; fi |
5645 |
< |
echo "$as_me:$LINENO: result: no! Check MPI include paths" >&5 |
5644 |
> |
if test -s conftest.out ; then |
5645 |
> |
cat conftest.out >> config.log |
5646 |
> |
fi |
5647 |
> |
echo "$as_me:$LINENO: result: no! Check MPI include paths" >&5 |
5648 |
|
echo "${ECHO_T}no! Check MPI include paths" >&6 |
5649 |
+ |
USE_MPI="no" |
5650 |
|
fi |
5651 |
|
rm -f conftest* |
5652 |
|
|
5653 |
+ |
if test "$have_mpif_h" = 1; then |
5654 |
|
|
5655 |
+ |
cat >>confdefs.h <<\_ACEOF |
5656 |
+ |
#define HAVE_MPIF_H 1 |
5657 |
+ |
_ACEOF |
5658 |
+ |
|
5659 |
+ |
fi |
5660 |
+ |
|
5661 |
|
ac_ext=c |
5662 |
|
ac_cpp='$CPP $CPPFLAGS' |
5663 |
|
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' |
5665 |
|
ac_compiler_gnu=$ac_cv_c_compiler_gnu |
5666 |
|
|
5667 |
|
ac_save_LDFLAGS=$LDFLAGS |
5668 |
< |
LDFLAGS="${LDFLAGS} -L${MPI_LIBDIR} " |
5668 |
> |
LDFLAGS="${LDFLAGS} -L${MPI_LIB_DIR} " |
5669 |
|
|
5670 |
|
if test x = x"$MPI_LIB"; then |
5671 |
< |
echo "$as_me:$LINENO: checking for MPI_Init in -lmpi" >&5 |
5671 |
> |
echo "$as_me:$LINENO: checking for MPI_Init in -lmpi" >&5 |
5672 |
|
echo $ECHO_N "checking for MPI_Init in -lmpi... $ECHO_C" >&6 |
5673 |
|
if test "${ac_cv_lib_mpi_MPI_Init+set}" = set; then |
5674 |
|
echo $ECHO_N "(cached) $ECHO_C" >&6 |
5728 |
|
|
5729 |
|
fi |
5730 |
|
if test x = x"$MPI_LIB"; then |
5731 |
< |
echo "$as_me:$LINENO: checking for MPI_Init in -lmpich" >&5 |
5731 |
> |
echo "$as_me:$LINENO: checking for MPI_Init in -lmpich" >&5 |
5732 |
|
echo $ECHO_N "checking for MPI_Init in -lmpich... $ECHO_C" >&6 |
5733 |
|
if test "${ac_cv_lib_mpich_MPI_Init+set}" = set; then |
5734 |
|
echo $ECHO_N "(cached) $ECHO_C" >&6 |
5789 |
|
fi |
5790 |
|
$as_unset ac_cv_lib_mpi_MPI_Init |
5791 |
|
if test x = x"$MPI_LIB"; then |
5792 |
< |
echo "$as_me:$LINENO: checking for MPI_Init in -lmpi" >&5 |
5792 |
> |
echo "$as_me:$LINENO: checking for MPI_Init in -lmpi" >&5 |
5793 |
|
echo $ECHO_N "checking for MPI_Init in -lmpi... $ECHO_C" >&6 |
5794 |
|
if test "${ac_cv_lib_mpi_MPI_Init+set}" = set; then |
5795 |
|
echo $ECHO_N "(cached) $ECHO_C" >&6 |
5851 |
|
|
5852 |
|
$as_unset ac_cv_lib_mpi_MPI_Init |
5853 |
|
if test x = x"$MPI_LIB"; then |
5854 |
< |
echo "$as_me:$LINENO: checking for MPI_Init in -lmpi" >&5 |
5854 |
> |
echo "$as_me:$LINENO: checking for MPI_Init in -lmpi" >&5 |
5855 |
|
echo $ECHO_N "checking for MPI_Init in -lmpi... $ECHO_C" >&6 |
5856 |
|
if test "${ac_cv_lib_mpi_MPI_Init+set}" = set; then |
5857 |
|
echo $ECHO_N "(cached) $ECHO_C" >&6 |
5908 |
|
if test $ac_cv_lib_mpi_MPI_Init = yes; then |
5909 |
|
MPI_LIB="-lmpi -llam -lpthread" |
5910 |
|
else |
5911 |
< |
{ { echo "$as_me:$LINENO: error: Didn't find liblam, libmpi, or libmpich; check path for MPI package first..." >&5 |
5911 |
> |
|
5912 |
> |
{ { echo "$as_me:$LINENO: error: Didn't find liblam, libmpi, or libmpich; check path for MPI package first..." >&5 |
5913 |
|
echo "$as_me: error: Didn't find liblam, libmpi, or libmpich; check path for MPI package first..." >&2;} |
5914 |
|
{ (exit 1); exit 1; }; } |
5915 |
+ |
USE_MPI="no" |
5916 |
+ |
|
5917 |
|
fi |
5918 |
|
|
5919 |
|
fi |
5920 |
|
|
5917 |
– |
echo "$as_me:$LINENO: result: found $MPI_LIB" >&5 |
5918 |
– |
echo "${ECHO_T}found $MPI_LIB" >&6 |
5921 |
|
|
5922 |
|
|
5923 |
|
echo "$as_me:$LINENO: checking for MPI Fortran library" >&5 |
5924 |
|
echo $ECHO_N "checking for MPI Fortran library... $ECHO_C" >&6 |
5925 |
< |
MPI_F90LIB="" |
5926 |
< |
if test -f "$MPI_LIBDIR/libfmpich.a" ; then |
5927 |
< |
MPI_F90LIB="-lfmpich" |
5928 |
< |
elif test -f "$MPI_LIBDIR/liblamf77mpi.a" ; then |
5929 |
< |
MPI_F90LIB="-llamf77mpi" |
5925 |
> |
MPI_F90_LIB="" |
5926 |
> |
if test -f "$MPI_LIB_DIR/libfmpich.a" ; then |
5927 |
> |
MPI_F90_LIB="-lfmpich" |
5928 |
> |
elif test -f "$MPI_LIB_DIR/liblamf77mpi.a" ; then |
5929 |
> |
MPI_F90_LIB="-llamf77mpi" |
5930 |
|
else |
5931 |
< |
# nothing special found, we'll assume that the C library is all we need |
5932 |
< |
MPI_F90LIB=" " |
5933 |
< |
fi |
5934 |
< |
echo "$as_me:$LINENO: result: found $MPI_F90LIB" >&5 |
5933 |
< |
echo "${ECHO_T}found $MPI_F90LIB" >&6 |
5931 |
> |
MPI_F90_LIB=" " |
5932 |
> |
fi |
5933 |
> |
echo "$as_me:$LINENO: result: found $MPI_F90_LIB" >&5 |
5934 |
> |
echo "${ECHO_T}found $MPI_F90_LIB" >&6 |
5935 |
|
|
5936 |
|
|
5937 |
+ |
fi |
5938 |
|
|
5939 |
|
|
5940 |
+ |
|
5941 |
|
ac_ext=c |
5942 |
|
ac_cpp='$CPP $CPPFLAGS' |
5943 |
|
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' |
6986 |
|
|
6987 |
|
MKINSTALLDIRS=`pwd`/ac-tools/"shtool mkdir -p -f" |
6988 |
|
|
6989 |
< |
SUBDIRS="libBASS libmdtools src forceFields samples utils utils/sysbuilder staticProps third-party shapes" |
6989 |
> |
SUBDIRS="libBASS libmdtools src forceFields samples utils utils/sysbuilder staticProps third-party " |
6990 |
|
|
6991 |
|
CFLAGS=${CFLAGS-""} |
6992 |
|
CXXFLAGS=${CXXFLAGS-""} |
7021 |
|
|
7022 |
|
|
7023 |
|
|
7024 |
< |
ac_config_headers="$ac_config_headers libmdtools/config.h" |
7024 |
> |
ac_config_headers="$ac_config_headers libBASS/config.h libmdtools/config.h" |
7025 |
|
|
7026 |
< |
ac_config_files="$ac_config_files Makefile libBASS/Makefile libmdtools/Makefile src/Makefile utils/Makefile utils/sysbuilder/Makefile forceFields/Makefile samples/Makefile staticProps/Makefile third-party/Makefile samples/alkane/Makefile samples/argon/Makefile samples/beadLipid/Makefile samples/lipid/Makefile samples/metals/Makefile samples/water/Makefile shapes/Makefile" |
7026 |
> |
ac_config_files="$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" |
7027 |
|
|
7028 |
|
|
7029 |
|
cat >confcache <<\_ACEOF |
7566 |
|
"samples/lipid/Makefile" ) CONFIG_FILES="$CONFIG_FILES samples/lipid/Makefile" ;; |
7567 |
|
"samples/metals/Makefile" ) CONFIG_FILES="$CONFIG_FILES samples/metals/Makefile" ;; |
7568 |
|
"samples/water/Makefile" ) CONFIG_FILES="$CONFIG_FILES samples/water/Makefile" ;; |
7569 |
< |
"shapes/Makefile" ) CONFIG_FILES="$CONFIG_FILES shapes/Makefile" ;; |
7569 |
> |
"libBASS/config.h" ) CONFIG_HEADERS="$CONFIG_HEADERS libBASS/config.h" ;; |
7570 |
|
"libmdtools/config.h" ) CONFIG_HEADERS="$CONFIG_HEADERS libmdtools/config.h" ;; |
7571 |
|
*) { { echo "$as_me:$LINENO: error: invalid argument: $ac_config_target" >&5 |
7572 |
|
echo "$as_me: error: invalid argument: $ac_config_target" >&2;} |
7698 |
|
s,@LEXLIB@,$LEXLIB,;t t |
7699 |
|
s,@LEX_OUTPUT_ROOT@,$LEX_OUTPUT_ROOT,;t t |
7700 |
|
s,@AR@,$AR,;t t |
7701 |
< |
s,@mpi@,$mpi,;t t |
7702 |
< |
s,@MPI_LIBDIR@,$MPI_LIBDIR,;t t |
7703 |
< |
s,@MPI_INC@,$MPI_INC,;t t |
7701 |
< |
s,@MPI_F90INC@,$MPI_F90INC,;t t |
7701 |
> |
s,@MPI_LIB_DIR@,$MPI_LIB_DIR,;t t |
7702 |
> |
s,@MPI_INC_DIR@,$MPI_INC_DIR,;t t |
7703 |
> |
s,@MPI_F90_INC@,$MPI_F90_INC,;t t |
7704 |
|
s,@MPI_LIB@,$MPI_LIB,;t t |
7705 |
< |
s,@MPI_F90LIB@,$MPI_F90LIB,;t t |
7705 |
> |
s,@MPI_F90_LIB@,$MPI_F90_LIB,;t t |
7706 |
> |
s,@USE_MPI@,$USE_MPI,;t t |
7707 |
|
s,@CPP@,$CPP,;t t |
7708 |
|
s,@EGREP@,$EGREP,;t t |
7709 |
|
s,@SPRNG_LIBDIR@,$SPRNG_LIBDIR,;t t |