Configure with -DGMX_EXTERNAL_BLAS=OFF -DGMX_EXTERNAL_LAPACK=OFF Cheers, -- Szilárd
On Fri, Apr 17, 2020 at 2:07 PM Mahmood Naderan <nt_mahm...@yahoo.com> wrote: > Hi > How can I disable MKL while building gromacs? With this configure command > > cmake .. -DGMX_BUILD_OWN_FFTW=ON -DGMX_GPU=on -DGMX_FFT_LIBRARY=fftw3 > > > > I see > > -- The GROMACS-managed build of FFTW 3 will configure with the following > optimizations: --enable-sse2;--enable-avx;--enable-avx2 > -- Using external FFT library - FFTW3 build managed by GROMACS > -- Looking for sgemm_ > -- Looking for sgemm_ - not found > -- Looking for sgemm_ > -- Looking for sgemm_ - found > -- Found BLAS: > /share/binary/intel/composer_xe_2015.0.090/mkl/lib/intel64/libmkl_intel_lp64.so;/share/binary/intel/composer_xe_2015.0.090/mkl/lib/intel64/libmkl_intel_thread.so;/share/binary/intel/composer_xe_2015.0.090/mkl/lib/intel64/libmkl_core.so;/opt/intel/lib/intel64/libguide.so;-lpthread;-lm;-ldl > > > > > > Then I get these errors > > [100%] Linking CXX executable ../../bin/gmx > [100%] Linking CXX executable ../../bin/template > /bin/ld: warning: libmkl_intel_lp64.so, needed by > ../../lib/libgromacs.so.4.0.0, not found (try using -rpath or -rpath-link) > /bin/ld: warning: libmkl_intel_thread.so, needed by > ../../lib/libgromacs.so.4.0.0, not found (try using -rpath or -rpath-link) > /bin/ld: warning: libmkl_core.so, needed by ../../lib/libgromacs.so.4.0.0, > not found (try using -rpath or -rpath-link) > /bin/ld: warning: libguide.so, needed by ../../lib/libgromacs.so.4.0.0, > not found (try using -rpath or -rpath-link) > ../../lib/libgromacs.so.4.0.0: undefined reference to `ssteqr_' > ../../lib/libgromacs.so.4.0.0: undefined reference to `dsteqr_' > ../../lib/libgromacs.so.4.0.0: undefined reference to `sger_' > > > > > > > Regards, > Mahmood > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
