gfortran error compiling with libint/PM6 question

radsci2008 9srh8rw... at jetable.org
Tue Mar 11 23:34:34 UTC 2008


Hi All-

I get the following sorts of errors when I try to compile using gcc/
gfortran 4.2-4.4 on both i686 and x86_64 linux.  Working binary is
obtained for the same sources without libint.  Arch-file appended.

In binaries compiled without libint, PM6 gives errors for structures
with many of the elements for which there are parameters, with the
traceback indicating a sourcefile with "_exchange" in its name.  As I
recall cp2k depends on libint for exchange; is lack of libint the
reason for the PM6 error, or is it unrelated?


[libint_wrapper.F-get_eris, get_derivs-Symbol has no IMPLICIT type]


gfortran -c -O2 -ffast-math -funroll-loops -ftree-vectorize -
march=native -ffree-form -D__GFORTRAN -D__FFTSG -D__LIBINT -
D__COMPILE_ARCH="\"Linux-i686-gfortran-libint\"" -
D__COMPILE_DATE="\"Tue Mar 11 06:58:53 EDT 2008\"" -
D__COMPILE_HOST="\"Knoppix\"" -D__COMPILE_LASTCVS="\"/library_tests.F/
1.76/Mon Mar 10 23:07:02 2008//\"" /media/hda2/cp2k.20080310/
makefiles/../src/ai_overlap_new.F
/media/hda2/cp2k.20080310/makefiles/../src/libint_wrapper.F:41.17:

         get_eris, get_derivs
                1
Error: Symbol 'get_eris' at (1) has no IMPLICIT type
/media/hda2/cp2k.20080310/makefiles/../src/libint_wrapper.F:41.29:

         get_eris, get_derivs
                            1
Error: Symbol 'get_derivs' at (1) has no IMPLICIT type
/media/hda2/cp2k.20080310/makefiles/../src/libint_wrapper.F:40.28:

         initialize_libderiv, lib_deriv, prim_data,&
                           1
Error: Symbol 'initialize_libderiv' at (1) has no IMPLICIT type
/media/hda2/cp2k.20080310/makefiles/../src/libint_wrapper.F:40.39:

         initialize_libderiv, lib_deriv, prim_data,&
                                      1
Error: Symbol 'lib_deriv' at (1) has no IMPLICIT type
/media/hda2/cp2k.20080310/makefiles/../src/libint_wrapper.F:39.26:

  PUBLIC initialize_libint, lib_int, terminate_libint,&
                         1
Error: Symbol 'initialize_libint' at (1) has no IMPLICIT type
/media/hda2/cp2k.20080310/makefiles/../src/libint_wrapper.F:39.35:

  PUBLIC initialize_libint, lib_int, terminate_libint,&
                                  1
Error: Symbol 'lib_int' at (1) has no IMPLICIT type
/media/hda2/cp2k.20080310/makefiles/../src/libint_wrapper.F:40.50:

         initialize_libderiv, lib_deriv, prim_data,&
                                                 1
Error: Symbol 'prim_data' at (1) has no IMPLICIT type
/media/hda2/cp2k.20080310/makefiles/../src/libint_wrapper.F:39.53:

  PUBLIC initialize_libint, lib_int, terminate_libint,&
                                                    1
Error: Symbol 'terminate_libint' at (1) has no IMPLICIT type
make[2]: *** [libint_wrapper.o] Error 1
make[2]: *** Waiting for unfinished jobs....
make[2]: Leaving directory `/media/hda2/cp2k.20080310/obj/Linux-i686-
gfortran-libint/sopt'
make[1]: *** [build] Error 2
make[1]: Leaving directory `/media/hda2/cp2k.20080310/makefiles'
make: *** [sopt] Error 2


=================================

knoppix at Knoppix:/media/hda2/cp2k.20080310/makefiles$ gfortran -v
Using built-in specs.
Target: i486-linux-gnu
Configured with: ../src/configure -v --enable-languages=c,c+
+,fortran,objc,obj-c++,treelang --prefix=/usr --enable-shared --with-
system-zlib --libexecdir=/usr/lib --without-included-gettext --enable-
threads=posix --enable-nls --with-gxx-include-dir=/usr/include/c++/4.2
--program-suffix=-4.2 --enable-clocale=gnu --enable-libstdcxx-debug --
enable-mpfr --disable-libmudflap --enable-targets=all --enable-
checking=release --build=i486-linux-gnu --host=i486-linux-gnu --
target=i486-linux-gnu
Thread model: posix
gcc version 4.2.3 20080114 (prerelease) (Debian 4.2.2-7)
knoppix at Knoppix:/media/hda2/cp2k.20080310/makefiles$ uname -a
Linux Knoppix 2.6.24 #8 SMP PREEMPT Tue Feb 5 16:10:12 CET 2008 i686
GNU/Linux


=================================
Linux-i686-gfortran-libint.sopt
========

# status on http://gcc.gnu.org/bugzilla/show_bug.cgi?id=29975
#
#
#export FORT_C_NAME=gfortran-libint
CC       = cc
CPP      =

FC       = gfortran
LD       = gfortran

AR       = ar -r

CPPFLAGS =
DFLAGS   = -D__GFORTRAN -D__FFTSG -D__LIBINT
#DFLAGS   = -D__G95 -D__FFTSG -D__FFTW3 -D__LIBINT
#DFLAGS   = -D__GFORTRAN -D__FFTSG -D__FFTW3
FCFLAGS  = -O2 -ffast-math -funroll-loops -ftree-vectorize -
march=native -ffree-form $(DFLAGS)
LDFLAGS  = $(FCFLAGS)
LIBS     = -L/usr/lib/ /usr/lib/libblas.so  /usr/lib/liblapack.so.3 /
usr/lib/liblapack_atlas.so /usr/lib/libatlas.so /media/hda2/
libint-1.1.2/gcc42/gcc42/lib/libderiv.a /media/hda2/libint-1.1.2/
gcc42/
gcc42/lib/libint.a
#LIBS     = -llapack -lblas -lfftw3

OBJECTS_ARCHITECTURE = machine_gfortran.o




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