ERROR in cp_fm_syevd_base
jing liu
jsha... at gmail.com
Mon Dec 13 02:58:56 UTC 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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