<div dir="ltr"><div dir="ltr"><div>Hi all,</div><div><br></div><div> OS :CENTOS 6 64</div><div>compiler: intel ifort 11.1.072</div><div>MKL 10.2.6.038</div><div>FFTW fftw-3.3.3</div><div>libint : libint-1.1.4</div><div>openmpi-1.6.5</div><div><br></div><div>when run in terminal $ mpirun -np 4 ../../cp2k.popt -i he-cp2k-10gcm-3-10000K-64.inp -o he-cp2k-10gcm-3-10000K-64.out &</div><div>Then, there are some errors informations in terminal.</div><div>ASSERTION FAILED: F</div><div> dbcsr_error_print_stack</div><div> error%msg=</div><div> Matrix not initialized                                                         </div><div>  </div><div> error%routine=</div><div> dbcsr_release                                                                  </div><div>  </div><div> error%etype=           1</div><div> error%level=           1</div><div> error%line=         422</div><div> error%stack%level=           0</div><div> dbcsr_error_stack_size=          30</div><div> ASSERTION FAILED: F</div><div> dbcsr_error_print_stack</div><div> error%msg=</div><div> Matrix not initialized                                                         </div><div>  </div><div> error%routine=</div><div> dbcsr_release                                                                  </div><div>  </div><div> error%etype=           1</div><div> error%level=           1</div><div> error%line=         422</div><div> error%stack%level=           0</div><div> dbcsr_error_stack_size=          30</div><div> ASSERTION FAILED: F</div><div> dbcsr_error_print_stack</div><div> error%msg=</div><div> Matrix not initialized                                                         </div><div>  </div><div> error%routine=</div><div> dbcsr_release                                                                  </div><div>  </div><div> error%etype=           1</div><div> error%level=           1</div><div> error%line=         422</div><div> error%stack%level=           0</div><div> dbcsr_error_stack_size=          30</div><div> ASSERTION FAILED: F</div><div> dbcsr_error_print_stack</div><div> error%msg=</div><div> Matrix not initialized                                                         </div><div>  </div><div> error%routine=</div><div> dbcsr_release                                                                  </div><div>  </div><div> error%etype=           1</div><div> error%level=           1</div><div> error%line=         422</div><div> error%stack%level=           0</div><div> dbcsr_error_stack_size=          30</div><div><br></div><div>And, in the file 64He-MD_localLog_p1.out</div><div>##############################<wbr>####################</div><div><div> *** Local logger file of MPI task 1 in communicator 0 ***</div><div> *** PID      = 15658</div><div> *** Hostname = node03</div><div><br></div><div> ===== Routine Calling Stack =====</div><div><br></div><div>            7 cp_dbcsr_deallocate_matrix</div><div>            6 deallocate_dbcsr_matrix_set</div><div>            5 qs_energies_scf</div><div>            4 qs_forces</div><div>            3 velocity_verlet</div><div>            2 qs_mol_dyn_low</div><div>            1 CP2K</div><div><br></div><div> *** 11:26:19 WARNING in cp_dbcsr_deallocate_matrix :: You should not    ***</div><div> *** "deallocate" a referenced matrix. Avoid pointers to DBCSR matrices. ***</div></div><div>##############################<wbr>#################### <br></div><div><br></div><div>This is the file Linux-x86-64-intel.popt</div><div>##############################<wbr>#################### <br></div><div><div>CC       = /opt/intel/Compiler/11.1/072/<wbr>bin/intel64/icc</div><div>CPP      =</div><div>FC       = mpif90</div><div>LD       = mpif90</div><div>AR       = ar -r</div><div>INTEL_MKL=/opt/intel/mkl/<a href="http://10.2.6.038" target="_blank">10.2.<wbr>6.038</a></div><div>INTEL_INC = -I$(INTEL_MKL)/include -I$(INTEL_MKL)/include/em64t/<wbr>lp64 -I/home/local/fzj/cp2k/<wbr>fftw333/include</div><div>INTEL_LIB = $(INTEL_MKL)/lib/em64t</div><div>DFLAGS   = -D__HAS_NO_ISO_C_BINDING -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTW3 -D__LIBINT -D__ELPA</div><div>CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC)</div><div>FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -O2 -msse2 -heap-arrays 64 -funroll-loops -fpp -free</div><div>FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1 -msse2 -heap-arrays 64 -fpp -free</div><div>LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC)</div><div>LIBS     = -Wl,--start-group -L${INTEL_LIB}  -lmkl_blacs_openmpi_lp64 -lmkl_lapack95_lp64 \</div><div>-lmkl_scalapack_lp64 -lmkl_sequential -lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread \</div><div>/home/local/fzj/cp2k/fftw333/<wbr>lib/libfftw3_mpi.a -Wl,--end-group \</div><div>/home/local/fzj/cp2k/cp2k-2.4.<wbr>0/tools/hfx_tools/libint_<wbr>tools/libint_cpp_wrapper.o \</div><div>/home/local/fzj/cp2k/<wbr>libint114/lib/libderiv.a \</div><div>/home/local/fzj/cp2k/<wbr>libint114/lib/libint.a \</div><div>-lstdc++ -lm -lpthread  -liomp5</div><div><br></div><div>OBJECTS_ARCHITECTURE = machine_intel.o</div><div><br></div><div>graphcon.o: graphcon.F</div><div>        $(FC) -c $(FCFLAGS2) $<</div></div><div>##############################<wbr>#################### <br></div><div><br></div><div>any <span lang="en">suggestions?<br>thanks for help!!!</span> <br></div><div><br></div></div></div>