problem of recompiling cp2k

[Jun]

Hi,

I have compiled cp2k using openmpi successfully. However, the
executable cannot pass any single test.
It complained unknown keywards in input files:

            2 section_vals_parse
            1 create_cp2k_input_reading
 **** file created by ****
 *
 *** 17:53:38 ERRORL2 in input_parsing:section_vals_parse err=-300
found  ***
 *** an unknown keyword **** in section
__ROOT__                           ***

But I am very sure there is no problem with the input file. I also
tried the test input files in cp2k/tests.
It should be the problem in executable.

I am using
intel/cce/11.0.081 (11.1 doesn't work with cp2k, I saw a post in intel
forum talking about this problem)
intel/fce/11.0.081
intel/cmkl/10.2.1.017
fftw/intel/64/3.2.1
openmpi/1.3.1

Here is my arch file
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 -i_dynamic
LDFLAGS  = $(FCFLAGS)
INTEL_LIB = /usr/local/Cluster-Apps/intel/cmkl/10.2.1.017/lib/em64t
FFTW_LIB = /usr/local/Cluster-Apps/fftw/intel/64/3.2.1/lib
LIBS     = -L$(INTEL_LIB)              \
           -lmkl_scalapack_lp64        \
           -lmkl_blacs_openmpi_lp64    \
           -lmkl_lapack                \
           -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_lapack -lmkl_core
\
           -lguide -lpthread           \
           -L$(FFTW_LIB)               \
           -lfftw3
OBJECTS_ARCHITECTURE = machine_intel.o

Thanks in advance.

Regards,
Jun


On Aug 3, 4:44 pm, Jun <chen... at googlemail.com> wrote:
> 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