Our local CP2K expert, Dr. Thomas Müller, has a number of remonstrances about easybuild’s cp2k build- Perhaps it would be interesting if he join the discussion, so I’m CC’ing him.
> On 5. Oct 2021, at 09:32, Alan O'Cais <[email protected]> wrote: > > I think Åke is right from looking at > https://groups.google.com/g/cp2k/c/H7K8vR3vEto > <https://groups.google.com/g/cp2k/c/H7K8vR3vEto> . You probably need that > flag to trigger the linking to the fftw3_threads library. > > On Tue, 5 Oct 2021 at 09:16, Åke Sandgren <[email protected] > <mailto:[email protected]>> wrote: > You do know that there is a CP2K-7.1-foss-2020b-psmp.eb available already? > > that one also have toolchainopts openmp=true > > On 10/5/21 8:58 AM, Loris Bennett wrote: > > Hi, > > > > I am trying to build CP2K 7.1 via > > > > CP2K-7.1-foss-2020b.eb > > > > whereby we use the following in a hook > > > > # Build PSMP variant of CP2K > > ################################################## > > > > if self.name <http://self.name/> == 'CP2K': > > self.cfg['type'] = 'psmp' > > self.log.info <http://self.log.info/>("[pre-configure hook] Added > > type =\"=psmp\"") > > return > > > > I get the following error: > > > > > > /trinity/shared/easybuild/build/CP2K/7.1/foss-2020b/cp2k-7.1/lib/Linux-x86-64-foss/psmp/libcp2kfft.a(fftw3_lib.o):fftw3_lib.F90:function > > __fftw3_lib_MOD_fftw3_create_plan_3d: error: undefined reference to > > 'dfftw_plan_with_nthreads_' > > > > Any ideas what might be causing this? > > > > Cheers, > > > > Loris > > > > -- > Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden > Internet: [email protected] <mailto:[email protected]> Phone: +46 90 > 7866134 Fax: +46 90-580 14 > Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se <http://www.hpc2n.umu.se/> > > > -- > Dr. Alan O'Cais > E-CAM Software Manager > Juelich Supercomputing Centre > Forschungszentrum Juelich GmbH > 52425 Juelich, Germany > > Phone: +49 2461 61 5213 > Fax: +49 2461 61 6656 > E-mail: [email protected] <mailto:[email protected]> > WWW: http://www.fz-juelich.de/ias/jsc/EN > <http://www.fz-juelich.de/ias/jsc/EN> > > > ------------------------------------------------------------------------------------------------ > ------------------------------------------------------------------------------------------------ > Forschungszentrum Juelich GmbH > 52425 Juelich > Sitz der Gesellschaft: Juelich > Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498 > Vorsitzender des Aufsichtsrats: MinDir Volker Rieke > Geschaeftsfuehrung: Prof. Dr.-Ing. Wolfgang Marquardt (Vorsitzender), > Karsten Beneke (stellv. Vorsitzender), Dr. Astrid Lambrecht, > Prof. Dr. Frauke Melchior > ------------------------------------------------------------------------------------------------ > ------------------------------------------------------------------------------------------------ >
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