<div dir="ltr">Hi all,<br><br>I've succesfully compiled cp2k.popt with intel openmpi/1.6.5, mkl/11.0.1, libint/1.1.4 <br><br>my arch file (Linux-x86-64-intel.popt):<br><br><br>INTEL_LIB = $(INTEL_MKL)/lib/intel64<br>INTEL_INC = -I$(INTEL_MKL)/include -I$(INTEL_MKL)/include/fftw<br>INTEL_SCALAPACK = -L$(INTEL_LIB) -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core<br><br>LIBINT_PATH = <my_path to libint-1.1.4><br>LIBINT_LIB  = <my_path to cp2k-2.4.0>/tools/hfx_tools/libint_tools/libint_cpp_wrapper.o $(LIBINT_PATH)/lib/libderiv.a $(LIBINT_PATH)/lib/libint.a -lstdc++<br><br><br>CC       = icc<br>CPP      =<br>FC       = mpif90<br>LD       = mpif90<br>AR       = ar -r<br>DFLAGS   = -D__HAS_NO_ISO_C_BINDING -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTW3 -D__LIBINT -D__FFTMKL<br>CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC)<br>FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -O1 -heap-arrays 64 -fpp -free<br>FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1 -heap-arrays 64 -fpp -free<br>LDFLAGS  = $(FCFLAGS)<br>LIBS     = -L$(INTEL_LIB) -mkl $(LIBINT_LIB) $(INTEL_SCALAPACK)<br><br>OBJECTS_ARCHITECTURE = machine_intel.o<br><br><br>graphcon.o: graphcon.F<br>        $(FC) -c $(FCFLAGS2) $<<br><br>but when I run my test with input file<br><br>&GLOBAL<br>  PROJECT test01<br>  RUN_TYPE MD<br>  PRINT_LEVEL LOW<br>&END GLOBAL<br>&FORCE_EVAL<br>  METHOD QS<br>  &DFT<br>    BASIS_SET_FILE_NAME ../../BASIS_MOLOPT<br>    POTENTIAL_FILE_NAME ../../GTH_POTENTIALS<br>    &MGRID<br>      CUTOFF 400<br>      NGRIDS 5<br>    &END MGRID<br>    &QS<br>    &END QS<br>    &SCF<br>      CHOLESKY OFF<br>      MAX_SCF 40<br>      SCF_GUESS ATOMIC<br>      &OT<br>        ENERGY_GAP 0.001<br>        MINIMIZER CG<br>        PRECONDITIONER FULL_ALL<br>      &END OT<br>      &OUTER_SCF ON<br>        EPS_SCF 1.0E-6<br>        MAX_SCF 10<br>      &END OUTER_SCF<br>      &PRINT<br>        &RESTART<br>        &END<br>        &RESTART_HISTORY<br>        &END<br>      &END PRINT<br>    &END SCF<br>    &XC<br>      &XC_FUNCTIONAL PBE<br>      &END XC_FUNCTIONAL<br>      &VDW_POTENTIAL<br>        POTENTIAL_TYPE PAIR_POTENTIAL<br>        &PAIR_POTENTIAL<br>           REFERENCE_FUNCTIONAL PBE<br>           PARAMETER_FILE_NAME my_parameter.dat<br>           TYPE DFTD3<br>           R_CUTOFF [angstrom] 30<br>        &END PAIR_POTENTIAL<br>     &END VDW_POTENTIAL<br>   &END XC<br>    &END DFT<br>   &SUBSYS<br>     &CELL<br>       ABC 16.826 16.136 30.0<br>     &END CELL<br>     &TOPOLOGY<br>       COORDINATE XYZ<br>       COORD_FILE_NAME ./test01_ini.xyz<br>       CONNECTIVITY OFF<br>     &END TOPOLOGY <br>       ...<br>       ...<br>       ...<br>   &END SUBSYS<br>&END FORCE_EVAL<br>&MOTION<br>  &MD<br>    ENSEMBLE NVE<br>    STEPS 10000<br>    TIMESTEP 0.5<br>    TEMPERATURE 310.0<br>    TEMP_TOL 50.0<br>  &END MD<br>  &PRINT<br>    &RESTART<br>      &EACH<br>        MD 1<br>      &END<br>    &END<br>    &TRAJECTORY<br>      &EACH<br>        MD 1<br>      &END EACH<br>    &END TRAJECTORY<br>  &END PRINT<br>&END MOTION<br><br>cp2k.popt exit with:<br><br> *************************************************************************<br> *** 11:26:10 ERRORL2 in cp_dbcsr_cholesky:cp_dbcsr_cholesky_decompose ***<br> *** processor 0  :: err=-300 condition FAILED at line 123             ***<br> *************************************************************************<br><br><br> ===== Routine Calling Stack =====<br><br>           11 cp_dbcsr_cholesky_decompose<br>           10 qs_ot_get_derivative<br>            9 ot_mini<br>            8 ot_scf_mini<br>            7 qs_scf_loop_do_ot<br>            6 scf_env_do_scf_inner_loop<br>            5 scf_env_do_scf<br>            4 qs_energies_scf<br>            3 qs_forces<br>            2 qs_mol_dyn_low<br>            1 CP2K<br><br>but the same run goes fine with a cp2k.popt compiled with intel openmpi/1.4.4, mkl/10.2.2, libint/1.1.4<br><br>does anyone know if cp2k/2.4 dosen't work fine with openmpi/1.6.5?<br>any <span id="result_box" class="short_text" lang="en"><span class="hps trans-target-highlight">suggestions?<br><br>thanks for help!!!!<br><br>Cristiano<br></span></span></div>