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 == 'CP2K':
> self.cfg['type'] = 'psmp'
> 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
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