<div dir="ltr">Small update: Looking at old threads I tried to modify the arch file (be careful, last line begin with a tab, not several spaces): ## Begin test.ssmp ## MKLROOT = /opt/intel/compilers_and_libraries_2016.0.109/linux/mkl MKLLIB = $(MKLROOT)/lib/intel64 FFTW3ROOT = $(HOME)/cp2k_build/src/fftw3_vanilla/fftw-3.3.5/installazione CC = gcc CPP = FC = mpif90 LD = mpif90 AR = ar -r ALLFLAGS = -D__MKL -D__FFTW3 -O2 -I$(MKLROOT)/include -I$(FFTW3ROOT)/include FCFLAGS = $(ALLFLAGS) -ffree-form -fopenmp FCFLAGS2 = $(ALLFLAGS) -ffree-form CFLAGS = $(ALLFLAGS) -fopenmp LDFLAGS = -L$(FFTW3ROOT)/lib -fopenmp LIBS = -Wl,--start-group $(MKLLIB)/libmkl_gf_lp64.a $(MKLLIB)/libmkl_sequential.a $(MKLLIB)/libmkl_core.a -Wl,--end-group -lpthread -lm -ldl -lstdc++ -lfftw3 fftw3_lib.o: pw/fft/fftw3_lib.F $(FC) -c $(FCFLAGS2) $<dfontanari@orval02:~/cp2k/cp2k/makefiles$ ## End test.ssmp ## and regtest is working. Am I losing a lot of performance with this workaround (fftw3 not multithreaded)? Moreover It was suggested to use libmkl_sequential.a instead of libmkl_gnu_thread.a care to comment on this? However I'd appreciate is someone can point out possible reasons for my previous error Thanks! Daniele Il giorno martedì 1 novembre 2016 18:31:18 UTC+1, Daniele Fontanari ha scritto:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hello everyone 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. 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) The runtime error for the smp version is the following: 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 <a href="http://www.fftw.org" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.fftw.org\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHV7XTyb8wZxmBSNJ1hS5JlbbY2Kw';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.fftw.org\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHV7XTyb8wZxmBSNJ1hS5JlbbY2Kw';return true;">www.fftw.org</a> or a newer version of MKL. Now exiting... 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) 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. the arch file I am using is the following: (the fftw libraries are in $(FFTW3ROOT)/lib ) ## Begin test.ssmp ## MKLROOT = /opt/intel/compilers_and_libraries_2016.0.109/linux/mkl MKLLIB = $(MKLROOT)/lib/intel64 FFTW3ROOT = $(HOME)/cp2k_build/src/fftw3_vanilla/fftw-3.3.5/installazione CC = gcc CPP = FC = mpif90 LD = mpif90 AR = ar -r ALLFLAGS = -D__MKL -D__FFTW3 -O2 -fopenmp -I$(MKLROOT)/include -I$(FFTW3ROOT)/include FCFLAGS = $(ALLFLAGS) -ffree-form CFLAGS = $(ALLFLAGS) LDFLAGS = -L$(FFTW3ROOT)/lib -fopenmp 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 ## End test.ssmp ## 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? Thanks Daniele <a name="8dc2cf28-4c26-47f9-b1b7-17266db25a64@googlegroups.com_l00124"></a></div></blockquote></div>