Dear CP2K users, I am compiling the parallel version of cp2k (2.5.1) using mkl together with an ifort (13.1.1) wrapper (mpif90) built from openmpi. I installed the serial version but when it comes to the parallel version in my intel machine (24CPU): MKL_LIB=/opt/intel/composer_xe<div id=":10k" class="a3s">_2013.3.163/mkl CC = mpicc CPP = FC = mpif90 -openmp -I$(MKL_LIB)/include LD = mpif90 -openmp -I$(MKL_LIB)/include AR = ar -r LIBXC_LIB = /opt/etsf LIBXC_INC= /opt/etsf/include LIBINT_DIR =/usr/local/libint/1.1.5-stable INTEL_MKL=$(MKL_LIB)/lib/intel64 INTEL_INC=$(MKL_LIB)/include LIBINT_INC=/usr/local/libint/1.1.5-stable/include/libint FFTW_INC=$(MKL_LIB)/include/fftw DFLAGS = -D__INTEL -D__FFTSG -D__FFTW3 -DFFT_MKL -D__parallel -D__BLACS -D__SCALAPACK -D__LIBXC2 CPPFLAGS = FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) -no-ipo -O3 -xHost -heap-arrays 64 -funroll-loops -fpp -free FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) -no-ipo -O1 -xHost -heap-arrays 64 -fpp -free LDFLAGS = $(FCFLAGS) -static-intel LIBS=-L$(MKL_LIB)/interfaces/fftw3xf -lfftw3xf_intel\ -L$(MKL_LIB)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_intel_thread -lmkl_blacs_openmpi_lp64 -lpthread -lm\ $(LIBINT_DIR)/lib/libderiv.a $(LIBINT_DIR)/lib/libint.a -lstdc++ \ $(LIBXC_LIB)/lib/libxc.a graphcon.o: graphcon.F $(FC) -c $(FCFLAGS2) $< external_potential_types.o: external_potential_types.F $(FC) -c $(FCFLAGS2) $< qs_linres_current.o: qs_linres_current.F $(FC) -c $(FCFLAGS2) $< qs_dispersion_nonloc.o: qs_dispersion_nonloc.F $(FC) -c $(FCFLAGS2) $< qs_vxc_atom.o: qs_vxc_atom.F $(FC) -c $(FCFLAGS2) $< et_coupling.o: et_coupling.F $(FC) -c $(FCFLAGS2) $< cp_lbfgs_optimizer_gopt.o: cp_lbfgs_optimizer_gopt.F $(FC) -c $(FCFLAGS2) $< when I make make ARCH=Linux-x86-64-intel VERSION=popt I get: make[1]: Entering directory `/home/sa1170/cp2k-par/obj/Linux-x86-64-intel/popt' <div id=":10k" class="a3s"> mpif90 -openmp -I/opt/intel/composer_xe_2013.3.163/mkl/include -D__INTEL -D__FFTSG -D__FFTW3 -DFFT_MKL -D__parallel -D__BLACS -D__SCALAPACK -D__LIBXC2 -I/opt/intel/composer_xe_2013.3.163/mkl/include -I/opt/intel/composer_xe_2013.3.163/mkl/include/fftw -I/usr/local/libint/1.1.5-stable/include/libint -I/opt/etsf/include -no-ipo -O3 -xHost -heap-arrays 64 -funroll-loops -fpp -free -D__COMPILE_ARCH="\"Linux-x86-64-intel\"" -D__COMPILE_DATE="\"Fri Aug 15 17:20:44 BST 2014\"" -D__COMPILE_HOST="\"sa1170-virtual-machine\"" -D__COMPILE_REVISION="\"svn:13632\"" -static-intel -o /home/sa1170/cp2k-par/makefiles/../exe/Linux-x86-64-intel/cp2k.popt cp2k.o /home/sa1170/cp2k-par/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_lib.a /home/sa1170/cp2k-par/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_dbcsr_lib.a /home/sa1170/cp2k-par/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_fft_lib.a /home/sa1170/cp2k-par/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_base_lib.a /home/sa1170/cp2k-par/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_ma_lib.a /home/sa1170/cp2k-par/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_lib.a(library_tests.o): In function `library_tests_mp_matmul_test_..0': /home/sa1170/cp2k-par/makefiles/../src/library_tests.F:(.text+0x219f): undefined reference to `dgemm_' And whatever the change I make in the Makefile concerning LIBS I have the same error!!!. So I don't really see where my problem is...but the LIBS path may not be taken correctly!!! Many many thanks, Samir </div> </div>