diff --git a/easybuild/easyblocks/l/lammps.py b/easybuild/easyblocks/l/lammps.py index b1c34fb5b2..de95d3b34f 100644 --- a/easybuild/easyblocks/l/lammps.py +++ b/easybuild/easyblocks/l/lammps.py @@ -191,9 +191,14 @@ def configure_step(self, **kwargs): self.cfg.update('configopts', '-DPKG_USER-OMP=on') # FFTW - if get_software_root('FFTW'): + if get_software_root("imkl") or get_software_root("FFTW"): if '-DFFT=' not in self.cfg['configopts']: - self.cfg.update('configopts', '-DFFT=FFTW3') + if get_software_root("imkl"): + self.log.info("Using the MKL") + self.cfg.update('configopts', '-DFFT=MKL') + else: + self.log.info("Using FFTW") + self.cfg.update('configopts', '-DFFT=FFTW3') if '-DFFT_PACK=' not in self.cfg['configopts']: self.cfg.update('configopts', '-DFFT_PACK=array')