| 6 |
|
builtin(include, ac-tools/fortran90.m4) |
| 7 |
|
builtin(include, ac-tools/aclocal.m4) |
| 8 |
|
|
| 9 |
– |
|
| 9 |
|
AC_CONFIG_SRCDIR([src/oopse.cpp]) |
| 10 |
|
|
| 11 |
|
AC_PREFIX_DEFAULT("/usr/local") |
| 33 |
|
|
| 34 |
|
dnl Checks for C++ compiler |
| 35 |
|
AC_PROG_CXX([icpc icc xlC CC g++ c++]) |
| 36 |
+ |
|
| 37 |
|
dnl If we are not running g++ then we might need some other flags |
| 38 |
|
dnl to get the templates compiled correctly |
| 39 |
|
OOPSE_TEMPLATE_FLAGS="" |
| 69 |
|
echo 'void f(){}' > conftest.cc |
| 70 |
|
if test -z "`${CXX} -LANG:std -c conftest.cc 2>&1`"; then |
| 71 |
|
AC_MSG_RESULT(yes) |
| 72 |
+ |
|
| 73 |
+ |
|
| 74 |
|
EXTRA_CC_FLAG=${EXTRA_CC_FLAG}" -LANG:std" |
| 75 |
|
else |
| 76 |
|
AC_MSG_RESULT(no) |
| 81 |
|
|
| 82 |
|
dnl Fortran 90 compilation checks are next |
| 83 |
|
|
| 84 |
< |
AC_PROG_F90([ifc f90 xlf90 pgf90 epcf90 f95 xlf95 lf95 fort g95]) |
| 84 |
> |
AC_PROG_F90([ifort ifc f90 xlf90 pgf90 epcf90 f95 xlf95 lf95 fort g95]) |
| 85 |
|
dnl Check the flag for Fortran90 preprocessing |
| 86 |
|
ACX_PROG_F90_PREPFLAG |
| 87 |
|
dnl Check to see if a flag is required for preprocessing defines |
| 124 |
|
fi |
| 125 |
|
|
| 126 |
|
AC_MSG_CHECKING([for mpi-directory]) |
| 127 |
< |
AC_ARG_WITH(mpi_dir, |
| 128 |
< |
[ --with-mpi_dir=MPIDIR give the path for MPI [/usr/local]], |
| 127 |
> |
AC_ARG_WITH(mpi, |
| 128 |
> |
[ --with-mpi=MPIDIR give the path for MPI [/usr/local]], |
| 129 |
|
MPI_DIR="$withval", MPI_DIR="/usr/local") |
| 130 |
|
AC_MSG_RESULT([$MPI_DIR]) |
| 131 |
< |
AC_SUBST([mpi_dir]) |
| 131 |
> |
AC_SUBST([mpi]) |
| 132 |
|
|
| 133 |
|
AC_MSG_CHECKING([for mpi-lib-directory]) |
| 134 |
|
AC_ARG_WITH(mpi_libdir, |
| 138 |
|
AC_SUBST([MPI_LIBDIR]) |
| 139 |
|
|
| 140 |
|
AC_MSG_CHECKING([for mpi-inc-directory]) |
| 141 |
< |
AC_ARG_WITH(mpi_inc, |
| 142 |
< |
[ --with-mpi_inc=dir give the path for MPI-include-files [MPI_DIR/include]], |
| 141 |
> |
AC_ARG_WITH(mpi-inc, |
| 142 |
> |
[ --with-mpi-inc=dir give the path for MPI-include-files [MPI_DIR/include]], |
| 143 |
|
MPI_INC="$withval", MPI_INC="$MPI_DIR/include") |
| 144 |
|
AC_MSG_RESULT([$MPI_INC]) |
| 145 |
|
AC_SUBST([MPI_INC]) |
| 146 |
|
|
| 147 |
+ |
AC_MSG_CHECKING([for mpi.h]) |
| 148 |
+ |
HAVE_MPIDOTH_C="no" |
| 149 |
+ |
echo '#include <mpi.h>' > conftest.cc |
| 150 |
+ |
if test -z "`${CXX} -I${MPI_INC} -c conftest.cc 2>&1`"; then |
| 151 |
+ |
AC_MSG_RESULT(yes) |
| 152 |
+ |
HAVE_MPIDOTH_C="yes" |
| 153 |
+ |
else |
| 154 |
+ |
AC_MSG_RESULT(no! Check MPI include paths) |
| 155 |
+ |
fi |
| 156 |
+ |
rm -f conftest* |
| 157 |
|
|
| 158 |
< |
AC_MSG_CHECKING([for MPI library]) |
| 159 |
< |
MPI_LIB="" |
| 160 |
< |
case "$host" in |
| 161 |
< |
*-ibm-aix*) dnl IBM/SP2 machines |
| 162 |
< |
dnl checking whether to use signal-based MPI |
| 158 |
> |
AC_MSG_CHECKING([whether mpif.h is usable]) |
| 159 |
> |
HAVE_MPIFDOTH_F90="no" |
| 160 |
> |
rm -f conftest* |
| 161 |
> |
cat >conftest.f90 <<EOF |
| 162 |
> |
program main |
| 163 |
> |
include 'mpif.h' |
| 164 |
> |
end |
| 165 |
> |
EOF |
| 166 |
> |
if $F90 -I$MPI_INC -c conftest.f90 > conftest.out 2>&1 ; then |
| 167 |
> |
AC_MSG_RESULT(yes) |
| 168 |
> |
MPI_F90INC="$MPI_INC" |
| 169 |
> |
HAVE_MPIFDOTH_F90="yes" |
| 170 |
> |
else |
| 171 |
> |
if test -s conftest.out ; then cat conftest.out >> config.log ; fi |
| 172 |
> |
AC_MSG_RESULT([no! Check MPI include paths]) |
| 173 |
> |
fi |
| 174 |
> |
rm -f conftest* |
| 175 |
> |
AC_SUBST([MPI_F90INC]) |
| 176 |
|
|
| 177 |
< |
AC_MSG_CHECKING([whether to use signal-based MPI library]) |
| 178 |
< |
AC_MSG_RESULT([$PACX_SIGNAL]) |
| 179 |
< |
if test "x$PACX_SIGNAL" = "xyes" ; then |
| 155 |
< |
if test -f "$MPI_LIBDIR/libmpi.a" ; then |
| 156 |
< |
MPI_LIB="-lmpi" |
| 157 |
< |
elif test -f "$MPI_LIBDIR/libmpi.so" ; then |
| 158 |
< |
MPI_LIB="-lmpi" |
| 159 |
< |
elif test -f "$MPI_LIBDIR/libmpich.a" ; then |
| 160 |
< |
MPI_LIB="-lmpich" |
| 161 |
< |
else |
| 162 |
< |
AC_MSG_ERROR([neither libmpi nor libmpich found; check path for MPI package first...]) |
| 163 |
< |
fi |
| 164 |
< |
else |
| 165 |
< |
if test -f "$MPI_LIBDIR/libmpi_r.a" ; then |
| 166 |
< |
MPI_LIB="-lmpi_r" |
| 167 |
< |
else |
| 168 |
< |
AC_MSG_ERROR([libmpi_r not found; check path for MPI package...]) |
| 169 |
< |
fi |
| 170 |
< |
fi |
| 171 |
< |
AC_MSG_RESULT(found $MPI_LIB) |
| 172 |
< |
;; |
| 173 |
< |
*) dnl All other machines |
| 174 |
< |
if test -f "$MPI_LIBDIR/libmpi.a" ; then |
| 175 |
< |
MPI_LIB="-lmpi" |
| 176 |
< |
elif test -f "$MPI_LIBDIR/libmpi.so" ; then |
| 177 |
< |
MPI_LIB="-lmpi" |
| 178 |
< |
elif test -f "$MPI_LIBDIR/libmpich.a" ; then |
| 179 |
< |
MPI_LIB="-lmpich" |
| 180 |
< |
else |
| 181 |
< |
AC_MSG_ERROR([neither libmpi nor libmpich found; check path for MPI package first...]) |
| 182 |
< |
fi |
| 183 |
< |
AC_MSG_RESULT(found $MPI_LIB) |
| 184 |
< |
;; |
| 185 |
< |
esac |
| 186 |
< |
AC_SUBST(MPI_LIB) |
| 177 |
> |
AC_LANG_PUSH(C) |
| 178 |
> |
ac_save_LDFLAGS=$LDFLAGS |
| 179 |
> |
LDFLAGS="${LDFLAGS} -L${MPI_LIBDIR} " |
| 180 |
|
|
| 181 |
< |
ACX_MPI |
| 181 |
> |
if test x = x"$MPI_LIB"; then |
| 182 |
> |
AC_CHECK_LIB(mpi, MPI_Init, [MPI_LIB="-lmpi"]) |
| 183 |
> |
fi |
| 184 |
> |
if test x = x"$MPI_LIB"; then |
| 185 |
> |
AC_CHECK_LIB(mpich, MPI_Init, [MPI_LIB="-lmpich"]) |
| 186 |
> |
fi |
| 187 |
> |
$as_unset ac_cv_lib_mpi_MPI_Init |
| 188 |
> |
if test x = x"$MPI_LIB"; then |
| 189 |
> |
AC_CHECK_LIB(mpi, MPI_Init, [MPI_LIB="-lmpi -llam"], [], |
| 190 |
> |
"-llam") |
| 191 |
> |
fi |
| 192 |
|
|
| 193 |
< |
AC_CHECK_MPI_F90MOD |
| 193 |
> |
$as_unset ac_cv_lib_mpi_MPI_Init |
| 194 |
> |
if test x = x"$MPI_LIB"; then |
| 195 |
> |
AC_CHECK_LIB(mpi, MPI_Init, [MPI_LIB="-lmpi -llam -lpthread"], |
| 196 |
> |
[AC_MSG_ERROR([Didn't find liblam, libmpi, or libmpich; check path for MPI package first...])], |
| 197 |
> |
[-llam -lpthread]) |
| 198 |
> |
fi |
| 199 |
|
|
| 200 |
< |
if test "$HAVE_MPI_MOD" = 1; then |
| 201 |
< |
AC_DEFINE(MPI_MOD, 1, [have mpi module]) |
| 200 |
> |
AC_MSG_RESULT(found $MPI_LIB) |
| 201 |
> |
AC_SUBST(MPI_LIB) |
| 202 |
> |
|
| 203 |
> |
AC_MSG_CHECKING([for MPI Fortran library]) |
| 204 |
> |
MPI_F90LIB="" |
| 205 |
> |
if test -f "$MPI_LIBDIR/libfmpich.a" ; then |
| 206 |
> |
MPI_F90LIB="-lfmpich" |
| 207 |
> |
elif test -f "$MPI_LIBDIR/liblamf77mpi.a" ; then |
| 208 |
> |
MPI_F90LIB="-llamf77mpi" |
| 209 |
|
else |
| 210 |
< |
AC_LANG([Fortran 90]) |
| 211 |
< |
AC_CHECK_HEADERS(mpif.h) |
| 197 |
< |
AC_LANG_RESTORE() |
| 198 |
< |
AC_DEFINE(MPI_H, 1, [have mpi Fortran header file]) |
| 210 |
> |
# nothing special found, we'll assume that the C library is all we need |
| 211 |
> |
MPI_F90LIB=" " |
| 212 |
|
fi |
| 213 |
+ |
AC_MSG_RESULT([found $MPI_F90LIB]) |
| 214 |
+ |
AC_SUBST(MPI_F90LIB) |
| 215 |
|
|
| 216 |
+ |
dnl CHECK_MPI |
| 217 |
+ |
|
| 218 |
+ |
dnl I don't think this works right now: |
| 219 |
+ |
dnl ACX_MPI |
| 220 |
+ |
|
| 221 |
|
AM_PATH_SPRNG |
| 222 |
|
CHECK_MKL |
| 223 |
|
|
| 247 |
|
MKINSTALLDIRS=`pwd`/ac-tools/"shtool mkdir -p -f" |
| 248 |
|
|
| 249 |
|
dnl **** Final list of subdirs |
| 250 |
< |
SUBDIRS="libBASS libmdtools src forceFields samples utils utils/sysbuilder staticProps" |
| 250 |
> |
SUBDIRS="libBASS libmdtools src forceFields samples utils utils/sysbuilder staticProps third-party" |
| 251 |
|
|
| 252 |
|
dnl **** Define CFLAGS etc empty to prevent configure from setting them |
| 253 |
|
CFLAGS=${CFLAGS-""} |
| 288 |
|
libBASS/Makefile libmdtools/Makefile src/Makefile utils/Makefile |
| 289 |
|
utils/sysbuilder/Makefile forceFields/Makefile samples/Makefile |
| 290 |
|
staticProps/Makefile |
| 291 |
+ |
third-party/Makefile |
| 292 |
|
samples/alkane/Makefile samples/argon/Makefile |
| 293 |
|
samples/beadLipid/Makefile samples/lipid/Makefile |
| 294 |
|
samples/metals/Makefile samples/water/Makefile |
