[CP2K-user] [CP2K:18388] Cp2K SLURM Install and Test

[Krack Matthias]

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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