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