[gmx-users] Disabling MKL

[Szilárd Páll]

Configure with -DGMX_EXTERNAL_BLAS=OFF -DGMX_EXTERNAL_LAPACK=OFF

Cheers,
--
Szilárd


On Fri, Apr 17, 2020 at 2:07 PM Mahmood Naderan <nt_mahmood at 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-request at gromacs.org.