[gmx-users] Disabling MKL

[Mahmood Naderan]

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