[CP2K-user] [CP2K:14361] CP2K-7.1 Toolchain crash at ELPA instalation

[Tiziano Müller]

Hi Krzysztof,

I assume you used the `ssmp` (or the deprecated `sopt`) VERSION?
SIRIUS and ELPA are only available when built with MPI support.
So, you have to run:

   make ARCH=local VERSION=psmp

Best,
Tiziano

On 12/9/20 7:19 PM, Krzysztof Kolman wrote:
> Hi Tiziano,
> 
> Thank you for your help! This time it worked :) I have one more 
> question. After the compilation I performed the regression testing. In 
> the beginning I got following message:
> 
> CP2K supports:  cp2kflags: omp libint fftw3 libxc acc pw_cuda xsmm 
> dbcsr_acc spglib libvori libbqb grid_cuda
> Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : parallel
> Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1
> Skipping SIRIUS/regtest-1 : missing required feature : sirius
> Skipping QS/regtest-elpa-2 : missing required feature : elpa
> Skipping QMMM/QS/regtest-cdft : missing required feature : parallel
> Skipping QMMM/QS/regtest-cdft : missing required feature : 
> mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24
> Skipping QS/regtest-rma : missing required feature : mpi3
> Skipping QS/regtest-rma : missing required feature : mpiranks==4
> Skipping QS/regtest-cdft-3 : missing required feature : parallel
> Skipping QS/regtest-cdft-3 : missing required feature : 
> mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24
> Skipping QS/regtest-pexsi : missing required feature : pexsi
> Skipping QS/regtest-rma-3D : missing required feature : mpi3
> Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8
> Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel
> Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2
> Skipping TMC/regtest : missing required feature : parallel
> Skipping TMC/regtest : missing required feature : mpiranks>1
> Skipping QS/regtest-elpa-qr : missing required feature : elpa
> Skipping TMC/regtest_ana_post_proc : missing required feature : parallel
> Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1
> Skipping QS/regtest-elpa : missing required feature : elpa
> Skipping Fist/regtest-quip : missing required feature : quip
> Skipping Fist/regtest-plumed2 : missing required feature : plumed2
> 
> Here it claims that ELPA and SIRIUS are missing. Do you know maybe why?
> 
> Best regards,
> Krzysztof
> 
> On Wednesday, December 9, 2020 at 4:14:07 PM UTC+1 
> tiz... at chem.uzh.ch wrote:
> 
>     Hi Krzysztof,
> 
>     please use the latest git-master of CP2K if you want to try out a
>     CUDA-enabled ELPA. In that version you should not only be able to build
>     ELPA with support for a CUDA-kernel, but CP2K should actually be
>     able to
>     use it.
> 
>     Best regards,
>     Tiziano
> 
> 
>     On 12/9/20 12:15 PM, Krzysztof Kolman wrote:
>      > Hello,
>      >
>      > I have encounter a problem while trying to compile cp2k at Ubuntu
>     20.04
>      > with CUDA support. When I use following toolchain command:
>      > ./install_cp2k_toolchain.sh --with-libxsmm=install
>      > --with-openblas=install --with-fftw=install --with-reflapack=no
>      > --enable-cuda --enable-omp --gpu-ver=V100 --with-cmake=system
>      > --with-openmpi=install
>      >
>      > I get such error:
>      > ==================== Installing ELPA ====================
>      > elpa-2019.05.001.tar.gz is found
>      > Installing from scratch into
>      > /cp2k-7.1/tools/toolchain/install/elpa-2019.05.001
>      > ERROR: (./scripts/install_elpa.sh, line 103) Non-zero exit code
>     detected.
>      >
>      > From the make.log located at /build/elpa-2019.05.00/obj_no_thread
>     I can
>      > see that nvcc crashes:
>      > nvcc fatal   : Unknown option 'Wl,-rpath'
>      >
>      > Please find attached the make. log file as well as config.log and
>      > configure.log located at /build/elpa-2019.05.00/obj_no_threa.
>      >
>      > I think it is also worth to mention that I manage to compile cp2k
>     with
>      > flag --with-elpa=no.
>      >
>      > Thank you in advance for your help!
>      >
>      > Best regards,
>      > Krzysztof
>      >
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> 
>     -- 
>     Tiziano Müller
>     University of Zurich
>     Department of Chemistry
>     Winterthurerstrasse 190
>     CH-8057 Zürich
> 
>     Tel: +41 44 63 54234
>     www.chem.uzh.ch <http://www.chem.uzh.ch>
>     tiz... at chem.uzh.ch
> 
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-- 
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano... at chem.uzh.ch