ERRORL2 in qs_loc_methods:centers_spreads_berry processor

berosek ber... at gmail.com
Fri Jul 31 15:04:49 UTC 2009


Dear all,
I got this message "ERRORL2 in qs_loc_methods:centers_spreads_berry"
when I was running do_reg_test. It repeat approximately 103 times. For
error reconstruction it first occurred during running test: QS/regtest-
gapw-4/CO_xastpxfh.inp. Output can be seen here:
http://groups.google.com/group/cp2k/web/CO_xastpxfh.inp.out and
error_summary: http://groups.google.com/group/cp2k/web/error_summary .

I have no idea how to solve this problem.
I'm using intel compiler version 11.0.081 with mkl, fftw 3.2.1, libint
1.1.4 and openmpi 1.3.3. This is arch file I'm using:

FFTW    = /home/install/cp2k/fftw-3.2.1/
done
FFTW_INC = $(FFTW)/
include
FFTW_LIB = $(FFTW)/
lib
MKLPATH = /opt/intel/Compiler/11.0/081/mkl/lib/
em64t
INTPATH = /opt/intel/Compiler/11.0/081/lib/
em64t
LIBINT  = /home/install/cp2k/libint-1.1.4/done/
lib
LIBINT_WRAPPER = /home/install/cp2k/test/cp2k/libint_tools/
libint_cpp_wrapper.o
MPI = /home/install/
openmpi-1.3.3
MPI_INC = $(MPI)/
include
MPI_LIB = $(MPI)/
lib
CC       = $(MPI)/bin/mpicc
FC       = $(MPI)/bin/mpif77
LD       = $(MPI)/bin/mpif77
AR       = ar -r
DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -
D__LIBINT -D__FFTW3
CPPFLAGS =
FCFLAGS  = $(DFLAGS) -I$(FFTW_INC) -I$(INCLUDE) -I$(MPI_INC) -O3 -heap-
arrays 64 -unroll -fpp -free -pc64 -march=pentium3 -mtune=core2
FCFLAGS2  = $(DFLAGS) -I$(FFTW_INC) -I$(INCLUDE) -I$(MPI_INC) -O1 -
heap-arrays 64 -fpp -free -unroll -pc64 -march=pentium3 -mtune=core2
LDFLAGS  = $(FCFLAGS) -L$(MPI_LIB) -static-intel
LIBS     = -L$(LIBRARY_PATH) -L$(MKLPATH) -L$(INTPATH) \
           -lmkl_scalapack_lp64                        \
           -lmkl_blacs_openmpi_lp64                    \
           -lmkl_intel_lp64                            \
           -lmkl_sequential                            \
           -lmkl_core                                  \
           $(LIBINT_WRAPPER)                          \
           $(LIBINT)/libderiv.a                       \
           $(LIBINT)/libint.a                         \
           -lstdc++                                    \
           $(FFTW_LIB)/libfftw3.a                      \
           $(MPI_LIB)/libmpi.a                          \
           $(MPI_LIB)/libmpi_f77.a
OBJECTS_ARCHITECTURE = machine_intel.o
graphcon.o: graphcon.F
        $(FC) -c $(FCFLAGS2) $<

I would be glad for any suggestions.
Thanks Berosek


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