diff --git a/easybuild/easyblocks/g/gromacs.py b/easybuild/easyblocks/g/gromacs.py index 445f171ba0..ac2a089278 100644 --- a/easybuild/easyblocks/g/gromacs.py +++ b/easybuild/easyblocks/g/gromacs.py @@ -326,12 +326,14 @@ def configure_step(self): else: self.cfg.update('configopts', "-DGMX_OPENMP=OFF") - if get_software_root('imkl'): + imkl_root = get_software_root('imkl') + if imkl_root: # using MKL for FFT, so it will also be used for BLAS/LAPACK - self.cfg.update('configopts', '-DGMX_FFT_LIBRARY=mkl -DMKL_INCLUDE_DIR="$EBROOTMKL/mkl/include" ') + imkl_include = os.path.join(imkl_root, 'mkl', 'include') + self.cfg.update('configopts', '-DGMX_FFT_LIBRARY=mkl -DMKL_INCLUDE_DIR="%s" ' % imkl_include) libs = os.getenv('LAPACK_STATIC_LIBS').split(',') mkl_libs = [os.path.join(os.getenv('LAPACK_LIB_DIR'), lib) for lib in libs if lib != 'libgfortran.a'] - mkl_libs = ['-Wl,--start-group'] + mkl_libs + ['-Wl,--end-group'] + mkl_libs = ['-Wl,--start-group'] + mkl_libs + ['-Wl,--end-group -lpthread -lm -ldl'] self.cfg.update('configopts', '-DMKL_LIBRARIES="%s" ' % ';'.join(mkl_libs)) else: for libname in ['BLAS', 'LAPACK']: