Hi, "Strube, Alexandre" <[email protected]> writes:
> 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 . 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]> wrote: > > You do know that there is a CP2K-7.1-foss-2020b-psmp.eb available already? > > that one also have toolchainopts openmp=true Yes, I had seen that, although I missed openmp=true. However, as it is the only EC with that variant, it seemed more elegant to add 'psmp' via a hook, since we are probably always going to want 'psmp'. I changed my parse hook to: if self.name == 'CP2K': self.cfg['toolchainopts']['openmp'] = True self.log.info("[pre-configure hook] Added toolchain option \"{openmp: True}\"") self.cfg['type'] = 'psmp' self.log.info("[pre-configure hook] Added type =\"=psmp\"") return but still got the same error: mpifort -fopenmp -O2 -ftree-vectorize -march=native -fno-math-errno -fPIC -ffree-form -ffree-line-length-none -fPIC -D__parallel -D__BLACS -D__SCALAPACK -D__FFTSG -D__LIBXSMM -D__LIBINT -D__LIBXC -D__GFORTRAN -D__FFTW3 -D__PLUMED2 -O\ 2 -ftree-vectorize -march=native -fno-math-errno -fPIC -I/trinity/shared/easybuild/software/PLUMED/2.6.2-foss-2020b/include -I/trinity/shared/easybuild/software/FFTW/3.3.8-gompi-2020b/include -I/trinity/shared/easybuild/software/libxsmm/\ 1.16.1-GCC-10.2.0/include -I/trinity/shared/easybuild/software/libxc/4.3.4-GCC-10.2.0/include -I/trinity/shared/easybuild/software/Libint/2.6.0-GCC-10.2.0-lmax-6-cp2k/include -I/trinity/shared/easybuild/software/flex/2.6.4-GCCcore-10.2.0\ /include -I/trinity/shared/easybuild/software/OpenBLAS/0.3.12-GCC-10.2.0/include -L/trinity/shared/easybuild/software/PLUMED/2.6.2-foss-2020b/lib64 -L/trinity/shared/easybuild/software/PLUMED/2.6.2-foss-2020b/lib -L/trinity/shared/easybu\ ild/software/FFTW/3.3.8-gompi-2020b/lib64 -L/trinity/shared/easybuild/software/FFTW/3.3.8-gompi-2020b/lib -L/trinity/shared/easybuild/software/libxsmm/1.16.1-GCC-10.2.0/lib64 -L/trinity/shared/easybuild/software/libxsmm/1.16.1-GCC-10.2.0\ /lib -L/trinity/shared/easybuild/software/libxc/4.3.4-GCC-10.2.0/lib64 -L/trinity/shared/easybuild/software/libxc/4.3.4-GCC-10.2.0/lib -L/trinity/shared/easybuild/software/Libint/2.6.0-GCC-10.2.0-lmax-6-cp2k/lib64 -L/trinity/shared/easyb\ uild/software/Libint/2.6.0-GCC-10.2.0-lmax-6-cp2k/lib -L/trinity/shared/easybuild/software/Bison/3.7.1-GCCcore-10.2.0/lib64 -L/trinity/shared/easybuild/software/Bison/3.7.1-GCCcore-10.2.0/lib -L/trinity/shared/easybuild/software/flex/2.6\ .4-GCCcore-10.2.0/lib64 -L/trinity/shared/easybuild/software/flex/2.6.4-GCCcore-10.2.0/lib -L/trinity/shared/easybuild/software/ScaLAPACK/2.1.0-gompi-2020b/lib64 -L/trinity/shared/easybuild/software/ScaLAPACK/2.1.0-gompi-2020b/lib -L/tri\ nity/shared/easybuild/software/OpenBLAS/0.3.12-GCC-10.2.0/lib64 -L/trinity/shared/easybuild/software/OpenBLAS/0.3.12-GCC-10.2.0/lib -L/trinity/shared/easybuild/software/GCCcore/10.2.0/lib64 -L/trinity/shared/easybuild/software/GCCcore/10\ .2.0/lib -fPIC -fmax-stack-var-size=32768 -fallow-argument-mismatch -I/trinity/shared/easybuild/software/Libint/2.6.0-GCC-10.2.0-lmax-6-cp2k/include -D__COMPILE_ARCH="\"Linux-x86-64-foss\"" -D__COMPILE_DATE="\"Tue 5 Oct 13:37:18 CEST\ 2021\"" -D__COMPILE_HOST="\"admin.curta.zedat.fu-berlin.de\"" -D__COMPILE_REVISION="\"git:e635599\"" -D__DATA_DIR="\"/trinity/shared/easybuild/software/CP2K/7.1-foss-2020b/data\"" -L/trinity/shared/easybuild/build/CP2K/7.1/foss-2020b/c\ p2k-7.1/lib/Linux-x86-64-foss/psmp -o /trinity/shared/easybuild/build/CP2K/7.1/foss-2020b/cp2k-7.1/exe/Linux-x86-64-foss/cp2k.psmp cp2k.o -lcp2kstart -lcp2kmc -lcp2kswarm -lcp2kmotion -lcp2kthermostat -lcp2kemd -lcp2ktmc -lcp2kmain -lcp\ 2kgrid -ldbcsrarnoldi -ldbcsrx -lcp2kshg_int -lcp2keri_mme -lcp2kminimax -lcp2khfxbase -lcp2ksubsys -lcp2kxc -lcp2kao -lcp2kpw_env -lcp2kinput -lcp2kpw -lcp2kfft -lcp2kfpga -lcp2kfm -lcp2kcommon -lcp2kmpiwrap -lcp2kbase -L/trinity/shared\ /easybuild/build/CP2K/7.1/foss-2020b/cp2k-7.1/lib/Linux-x86-64-foss/psmp/exts/dbcsr -ldbcsr -Wl,--start-group -lm -lpthread /trinity/shared/easybuild/software/Libint/2.6.0-GCC-10.2.0-lmax-6-cp2k/lib/libint2.a -lstdc++ -L/trinity/shared/\ easybuild/software/libxc/4.3.4-GCC-10.2.0/lib -lxcf03 -lxc -lxsmm -lxsmmf -lopenblas -lgfortran -L/trinity/shared/easybuild/software/FFTW/3.3.8-gompi-2020b/lib -lfftw3 -lpthread -lopenblas -lgfortran -lpthread -lscalapack -lopenblas -lgf\ ortran -lplumed -Wl,--end-group /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_' But perhaps my hook is not working in the way I expect. Cheers, Loris > > 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 > Internet: [email protected] Phone: +46 90 7866134 Fax: +46 90-580 14 > Mobile: +46 70 7716134 WWW: 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] > WWW: 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 > > ------------------------------------------------------------------------------------------------ > > ------------------------------------------------------------------------------------------------ > -- Dr. Loris Bennett (Hr./Mr.) ZEDAT, Freie Universität Berlin Email [email protected]
