problem of recompiling cp2k

[Jun]

Thanks a lot, Teo.

Jun

On Aug 3, 3:14 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> Dear Jun,
>
> with some recent changes to mpi, the only way to compile cp2k is with
> MPI 2.0.
> There was already a message on this topic from Axel:
>
> http://groups.google.com/group/cp2k/browse_thread/thread/7da466187cd1...
>
> Teo
>
> Jun wrote:
> > Dear all,
>
> > I am trying to update cp2k to the latest version, and recompiling it.
> > But I failed using the same arch file, compiler (fce/11.0.074) and
> > libraries (cmkl/10.1.0.015). The error appears at compiling
> > message_passing.F:
> > *************************************************************************
> > mpif90 -c -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -
> > D__FFTW3 -I//usr/local/Cluster-Apps/intel/cmkl/10.2.1.017/include/ -I//
> > usr/local/Cluster-Apps/fftw/intel/64/3.2/include/ -O3 -xW -heap-arrays
> > 64 -funroll-loops -fpp -free -D__COMPILE_ARCH="\"Linux-x86-64-intel
> > \""  /home/jc590/cp2k/makefiles/../src/message_passing.F
> > /home/jc590/cp2k/makefiles/../src/reference_manager.F(214): (col. 8)
> > remark: LOOP WAS VECTORIZED.
> > /home/jc590/cp2k/makefiles/../src/reference_manager.F(217): (col. 11)
> > remark: LOOP WAS VECTORIZED.
> > /home/jc590/cp2k/makefiles/../src/reference_manager.F(222): (col. 8)
> > remark: LOOP WAS VECTORIZED.
> > mpif90 -c -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -
> > D__FFTW3 -I//usr/local/Cluster-Apps/intel/cmkl/10.2.1.017/include/ -I//
> > usr/local/Cluster-Apps/fftw/intel/64/3.2/include/ -O3 -xW -heap-arrays
> > 64 -funroll-loops -fpp -free -D__COMPILE_ARCH="\"Linux-x86-64-intel
> > \""  /home/jc590/cp2k/makefiles/../src/cp_files.F
> > /home/jc590/cp2k/makefiles/../src/message_passing.F(5111): error
> > #6404: This name does not have a type, and must have an explicit
> > type.   [MPI_LOCK_EXCLUSIVE]
> >     exclusivity = MPI_LOCK_EXCLUSIVE
> > ------------------^
> > /home/jc590/cp2k/makefiles/../src/message_passing.F(5113): error
> > #6404: This name does not have a type, and must have an explicit
> > type.   [MPI_LOCK_SHARED]
> >        IF (shared) exclusivity = MPI_LOCK_SHARED
> > ---------------------------------^
> > /home/jc590/cp2k/makefiles/../src/message_passing.F(5117): error
> > #6404: This name does not have a type, and must have an explicit
> > type.   [MPI_MODE_NOCHECK]
> >        IF (nocheck) assertion = MPI_MODE_NOCHECK
> > --------------------------------^
> > /home/jc590/cp2k/makefiles/../src/message_passing.F(5193): error
> > #6404: This name does not have a type, and must have an explicit
> > type.   [MPI_MODE_NOSTORE]
> >        IF (nothing_stored) assertion = assertion + MPI_MODE_NOSTORE
> > ---------------------------------------------------^
> > /home/jc590/cp2k/makefiles/../src/message_passing.F(5196): error
> > #6404: This name does not have a type, and must have an explicit
> > type.   [MPI_MODE_NOPUT]
> >        IF (no_put_follows) assertion = assertion + MPI_MODE_NOPUT
> > ---------------------------------------------------^
> > /home/jc590/cp2k/makefiles/../src/message_passing.F(5199): error
> > #6404: This name does not have a type, and must have an explicit
> > type.   [MPI_MODE_NOPRECEDE]
> >        IF (no_pre_access) assertion = assertion + MPI_MODE_NOPRECEDE
> > --------------------------------------------------^
> > /home/jc590/cp2k/makefiles/../src/message_passing.F(5202): error
> > #6404: This name does not have a type, and must have an explicit
> > type.   [MPI_MODE_NOSUCCEED]
> >        IF (no_post_access) assertion = assertion + MPI_MODE_NOSUCCEED
> > ---------------------------------------------------^
> > compilation aborted for /home/jc590/cp2k/makefiles/../src/
> > message_passing.F (code 1)
> > make[1]: *** [message_passing.o] Error 1
> > make[1]: *** Waiting for unfinished jobs....
> > *************************************************************************
>
> > my arch file is
>
> > CC       = icc
> > CPP      =
> > FC       = mpif90
> > LD       = mpif90
> > AR       = ar -r
> > DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -
> > D__FFTW3
> > CPPFLAGS =
> > FCFLAGS  = $(DFLAGS) -O3 -xT -funroll-loops -fpp -free
> > LDFLAGS  = $(FCFLAGS)
> > INTEL_LIB = /usr/local/Cluster-Apps/intel/cmkl/10.1.0.015/lib/em64t
> > FFTW_LIB = /usr/local/Cluster-Apps/fftw/intel/64/3.2/lib
> > LIBS     = $(INTEL_LIB)/libmkl_scalapack.a \
> >            $(INTEL_LIB)/libmkl_blacs_lp64.a \
> >            $(INTEL_LIB)/libmkl_lapack.a \
> >            $(INTEL_LIB)/libmkl_em64t.a \
> >            $(INTEL_LIB)/libguide.a \
> >            $(FFTW_LIB)/libfftw3.a
>
> > OBJECTS_ARCHITECTURE = machine_intel.o
> > *************************************************************************
>
> > I noticed message_passing.F was changed after my last successful
> > compilation. Not sure if it is relevant. Has anyone seen similar
> > errors before? Any suggestion will be appreciated.
>
> > Regards,
> > Jun