The threaded part of MKL includes multithreaded BLAS, LAPACK, FFT, etc. This is the default if the option is specified with no lib.( -mkl=parallel is equivalent to -mkl) Tells the compiler to link using the threaded part of MKL. The flag -mkl tells the compiler to link to certain parts of MKL, where lib can be one of three values shown in the table. General forms of linking to the MKL library using the -mkl flag, with options of linking to the MKL BLAS95/LAPACK95 Fortran libraries, are as follows: In this user guide, we focus only on dynamic linking using the -mkl compiler option, with consideration of the commonly used BLAS95/LAPACK95 static libraries. Linking to the MKL library can be much involved if all possible usage senarios are considered. Our discussion below is based on the Intel compilers. However, the options required by each brand of compilers are different. The Intel MKL library can be used by various compilers, including the Intel compilers, the GNU compilers, and the PGI compilers. ![]() It sets the $MKLROOT environment variable that will be used in our examples. This command loads the default MKL library and all the modules that imkl depends on or is associated with, including icc, ifort, and impi. This page will show you how to use MKL on terra, with examples to demonstrate its common use.īefore using the MKL library, you need to load the MKL module file: So try putting -lfftw3 -lfftw3_omp before the MKL libs and rebuild.The Intel Math Kernel Library (MKL) is a library of optimized and threaded math routines such as BLAS, LAPACK, sparse solvers, fast fourier transforms, vector math, and more for all the latest Intel architectures. You should also be able to continue using threaded MKL ( libmkl_gnu_thread.a) for other parts of MKL (LAPACK etc.) What I think you missed is that you need to link the fftw3_omp library before the MKL stuff in your LIBS variable, so that the genuine FFTW code gets linked, rather than the MKL-FFTW interface. You should be able to workaround this by building FFTW3 with threading enabled. However, with if compiling with gfortran and using MKL, we can’t make this check so have to fail safe with the error message you found. We need this in order to check we have an MKL version where the multi-threaded FFT works correctly (older than 11.1.0 gave wrong results). The problem here lies in fact that Intel only ship an mkl_version.h header with the MKL version using intel’s proprietary preprocessor syntax. ![]() Just recently I noticed that the installation wiki on the website might be saying that if I compile with GNU+MKL I cannot have openmp? Is this the case? ![]() ![]() LIBS = -Wl,-start-group $(MKLLIB)/libmkl_gf_lp64.a $(MKLLIB)/libmkl_gnu_thread.a $(MKLLIB)/libmkl_core.a -Wl,-end-group -lpthread -lm -ldl -lstdc++ -lfftw3 -lfftw3_omp MKLROOT = /opt/intel/compilers_and_libraries_2016.0.109/linux/mklįFTW3ROOT = $(HOME)/cp2k_build/src/fftw3_vanilla/fftw-3.3.5/installazioneĪLLFLAGS = -D_MKL -D_FFTW3 -O2 -fopenmp -I$(MKLROOT)/include -I$(FFTW3ROOT)/include (the fftw libraries are in $(FFTW3ROOT)/lib ) The arch file I am using is the following: However if I try to install the "vanilla" version of fftw3 and try to install with the configure option "-enable-openmp" and thus linking the libraries "libfftw3.a" and "libfftw3_omp.a" I get the same error. This is quite strange since my version of MKL should be newer than 11.1.0 (I am not the sysadmin, the intel folder is referred as "2016.0.109", a quick search suggests that the 11.3 version should be installed, but I'd like to know a way to check this for sure) STOP Intel's FFTW3 interface to MKL is not thread-safe prior to MKL 11.1.0! Please rebuild CP2K, linking against FFTW 3 from or a newer version of MKL. The runtime error for the smp version is the following: I can access the linear algebra routines through a MKL library, which provide also a wrapper for FFTW3 (but I DON'T have access to the intel compilers, I use the GNU ones) I have now a cp2k version which is running smoothly if I compile the *opt versions, however I have problems (in term of runtime failures) with the *smp version.
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