[CP2K-user] [CP2K:18389] Cp2K SLURM Install and Test

[Sebastian Muraru]

Matthias many thanks for your answer!

Running *make -j 40 ARCH=local_cuda VERSION="psmp" TESTOPTS=’--mpiexec
srun’ test*
eventually ends up with
*Discovering programs ...*
*make: *** No rule to make target 'srun’'.  Stop.*

On Thu, Jan 26, 2023 at 3:14 PM Krack Matthias <matthias.krack at psi.ch>
wrote:

> Hi
>
>
>
> Did you try already to use “srun” instead of “mpiexec” with slurm?
>
>
>
> make -j 40 ARCH=local_cuda VERSION=psmp TESTOPTS=’--mpiexec srun’ test
>
>
>
> *From: *cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of
> Sebastian Muraru <sebmuraru at gmail.com>
> *Date: *Thursday, 26 January 2023 at 13:54
> *To: *cp2k <cp2k at googlegroups.com>
> *Subject: *[CP2K:18388] Cp2K SLURM Install and Test
>
> Hi,
>
>
>
> I have now attempted to install cp2k on a slurm HPC with K40ms.
>
> I used:
>
> *./install_cp2k_toolchain.sh --with-openmpi=system --with-openblas
> --enable-cuda --gpu-ver=K40 --with-cmake=system --with-libxc
> --with-pexsi=no --with-ptscotch=no --with-superlu=no --with-quip
> --with-plumed --with-elpa=no --with-sirius=no --with-libxsmm
> --with-fftw=system *
>
>
>
> Also, using
>
>
>
> *---------------------------- Modules
> ------------------------------------- Currently Loaded Modulefiles:  1)
> libraries/cuda-11.4   2) mpi/openmpi-x86_64   3) pmi/pmix-x86_64  *
>
>
>
> Installation works fine, no errors reported for local_cuda psmp.
>
>
>
> Then I tried the testing:
>
> *make -j 40 ARCH=local_cuda VERSION=psmp test*
>
> I guess it never properly starts. I have attached the output I get in a
> text file here.
>
>
>
> Could anyone highlight a possible cause? Is it in the manner I might have
> used "salloc" / "srun" on SLURM?
>
>
>
> Thanks!
>
>
>
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