ERROR in cp_fm_syevd_base

jing liu jsha... at gmail.com
Mon Dec 13 03:58:56 CET 2010


hi,everyone
Have you met the following error?I guess there is something missing  when
compiling the cp2k program,
but i'v no idea about what is wrong, would you please to help me with it?
Thank you all !

Best wishes
Liu Jing

PS: Part 1 error message of runing a test job
 *** ERROR in cp_fm_syevd_base (MODULE cp_fm_diag)  ***
 *** Matrix diagonalization failed  ***
 *** Program stopped at line number 311 of MODULE cp_fm_diag  ***
 ===== Routine Calling Stack =====
           13 cp_fm_syevd_base
           12 cp_fm_syevd
           11 cp_dbcsr_syevd
           10 subspace_eigenvalues_ks_dbcsr
            9 make_preconditioner
            8 init_scf_loop
            7 scf_env_do_scf
            6 qs_energies_scf
            5 qs_forces
            4 cp_eval_at
            3 geoopt_bfgs
            2 cp_geo_opt
            1 CP2K
Part 2 compile information:
1)arch file
LIBINT_INCL=/Soft/libint114/lib
FFTW_INC =/Soft/fftw322/include
CC       = cc
CPP      =
FC       = mpif90 -FR
LD       = mpif90 -i_dynamic -openmp
AR       = ar -r
DFLAGS = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTW3
-D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5
-D__HAS_NO_ISO_C_BINDING
CPPFLAGS = -I$(LIBINT_INCL) -D__Linux -D__PGI -DFFT_DEFAULT -DPOINTER8
-DLINUX_IFC -DPARALLEL -DMYRINET
FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -I$(FFTW3_INC) -O2 -xW -heap-arrays 64
-funroll-loops -fpp -free
FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -I$(FFTW3_INC) -O1 -xW -heap-arrays 64
-funroll-loops -fpp -free
LDFLAGS = $(FCFLAGS) -I$(INTEL_INC) -L/opt/intel/mkl/10.0.5.025/lib/em64t
LIBS = -L/opt/intel/mkl/10.0.5.025/lib/em64t -lmkl_scalapack -lmkl_em64t
-lmkl_blacs_lp64 -lguide -lpthread \
/Soft/fftw322/lib/libfftw3.a \
/Soft/cp2k-b/tools/hfx_tools/libint_tools/libint_cpp_wrapper.o \
/Soft/libint114/lib/libderiv.a \
/Soft/libint114/lib/libint.a\
-lstdc++
OBJECTS_ARCHITECTURE = machine_intel.o

graphcon.o: graphcon.F
        $(FC) -c $(FCFLAGS2) $<
2) part of the last lines of the compliation
make -C /Soft/cp2k/makefiles/../obj/cp2k/tools -f
/Soft/cp2k/makefiles/../makefiles/Makefile makedepf90
make[1]: Entering directory `/Soft/cp2k/obj/cp2k/tools'
make[1]: `makedepf90' is up to date.
make[1]: Leaving directory `/Soft/cp2k/obj/cp2k/tools'
make -C /gc60/zfliu/jliu/Soft/cp2k/makefiles/../src -f
/Soft/cp2k/makefiles/../makefiles/Makefile all.dep
make[1]: Entering directory `/Soft/cp2k/src'
make[1]: `/Soft/cp2k/makefiles/../obj/cp2k/popt/all.dep' is up to date.
make[1]: Leaving directory `/gc60/zfliu/jliu/Soft/cp2k/src'
make -C /Soft/cp2k/makefiles/../src/lib -f
/Soft/cp2k/makefiles/../makefiles/Makefile lib.dep
make[1]: Entering directory `/gc60/zfliu/jliu/Soft/cp2k/src/lib'
make[1]: `/Soft/cp2k/makefiles/../obj/cp2k/popt/lib.dep' is up to date.
make[1]: Leaving directory `/Soft/cp2k/src/lib'
make -C /Soft/cp2k/makefiles/../obj/cp2k/popt -f
/Soft/cp2k/makefiles/../makefiles/Makefile _progr
make[1]: Entering directory `/Soft/cp2k/obj/cp2k/popt'
make[1]: Leaving directory `/Soft/cp2k/obj/cp2k/popt'

3) intel :10.0.026
   mkl:10.0.5.025
   mpif90:mpich2-1.3.1
  CP2K version 2.2.18
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