<div>hi£¬everyone</div>
<div>Have you met the following error£¿I guess there is something missing when compiling the cp2k program,</div>
<div>but i'v no idea about what is wrong, would you please to help me with it? Thank you all !</div>
<div> </div>
<div>Best wishes</div>
<div>Liu Jing</div>
<div> </div>
<div>PS: Part 1 error message of runing a test job<br> *** ERROR in cp_fm_syevd_base (MODULE cp_fm_diag) ***<br> *** Matrix diagonalization failed ***<br> *** Program stopped at line number 311 of MODULE cp_fm_diag ***</div>
<div> ===== Routine Calling Stack =====</div>
<div> 13 cp_fm_syevd_base<br> 12 cp_fm_syevd<br> 11 cp_dbcsr_syevd<br> 10 subspace_eigenvalues_ks_dbcsr<br> 9 make_preconditioner<br> 8 init_scf_loop<br> 7 scf_env_do_scf<br>
6 qs_energies_scf<br> 5 qs_forces<br> 4 cp_eval_at<br> 3 geoopt_bfgs<br> 2 cp_geo_opt<br> 1 CP2K<br>Part 2 compile information: </div>
<div>1)arch file </div>
<div>LIBINT_INCL=/Soft/libint114/lib<br>FFTW_INC =/Soft/fftw322/include<br>CC = cc<br>CPP =<br>FC = mpif90 -FR<br>LD = mpif90 -i_dynamic -openmp<br>AR = ar -r<br>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<br>
CPPFLAGS = -I$(LIBINT_INCL) -D__Linux -D__PGI -DFFT_DEFAULT -DPOINTER8 -DLINUX_IFC -DPARALLEL -DMYRINET<br>FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -I$(FFTW3_INC) -O2 -xW -heap-arrays 64 -funroll-loops -fpp -free<br>FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -I$(FFTW3_INC) -O1 -xW -heap-arrays 64 -funroll-loops -fpp -free<br>
LDFLAGS = $(FCFLAGS) -I$(INTEL_INC) -L/opt/intel/mkl/<a href="http://10.0.5.025/lib/em64t">10.0.5.025/lib/em64t</a><br>LIBS = -L/opt/intel/mkl/<a href="http://10.0.5.025/lib/em64t">10.0.5.025/lib/em64t</a> -lmkl_scalapack -lmkl_em64t -lmkl_blacs_lp64 -lguide -lpthread \<br>
/Soft/fftw322/lib/libfftw3.a \<br>/Soft/cp2k-b/tools/hfx_tools/libint_tools/libint_cpp_wrapper.o \<br>/Soft/libint114/lib/libderiv.a \<br>/Soft/libint114/lib/libint.a\<br>-lstdc++<br></div>
<div>OBJECTS_ARCHITECTURE = machine_intel.o</div>
<div><br>graphcon.o: graphcon.F<br> $(FC) -c $(FCFLAGS2) $<<br></div>
<div>2) part of the last lines of the compliation</div>
<div>make -C /Soft/cp2k/makefiles/../obj/cp2k/tools -f /Soft/cp2k/makefiles/../makefiles/Makefile makedepf90<br>make[1]: Entering directory `/Soft/cp2k/obj/cp2k/tools'<br>make[1]: `makedepf90' is up to date.<br>make[1]: Leaving directory `/Soft/cp2k/obj/cp2k/tools'<br>
make -C /gc60/zfliu/jliu/Soft/cp2k/makefiles/../src -f /Soft/cp2k/makefiles/../makefiles/Makefile all.dep<br>make[1]: Entering directory `/Soft/cp2k/src'<br>make[1]: `/Soft/cp2k/makefiles/../obj/cp2k/popt/all.dep' is up to date.<br>
make[1]: Leaving directory `/gc60/zfliu/jliu/Soft/cp2k/src'<br>make -C /Soft/cp2k/makefiles/../src/lib -f /Soft/cp2k/makefiles/../makefiles/Makefile lib.dep<br>make[1]: Entering directory `/gc60/zfliu/jliu/Soft/cp2k/src/lib'<br>
make[1]: `/Soft/cp2k/makefiles/../obj/cp2k/popt/lib.dep' is up to date.<br>make[1]: Leaving directory `/Soft/cp2k/src/lib'<br>make -C /Soft/cp2k/makefiles/../obj/cp2k/popt -f /Soft/cp2k/makefiles/../makefiles/Makefile _progr<br>
make[1]: Entering directory `/Soft/cp2k/obj/cp2k/popt'<br>make[1]: Leaving directory `/Soft/cp2k/obj/cp2k/popt'</div>
<div> </div>
<div>3) intel :10.0.026</div>
<div> mkl:10.0.5.025</div>
<div> mpif90:mpich2-1.3.1</div>
<div> CP2K version 2.2.18<br></div>