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Update job script #341

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9 changes: 6 additions & 3 deletions docs/software-packages/cp2k.md
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Expand Up @@ -57,11 +57,14 @@ with 2 OpenMP threads per MPI process:
module load cp2k

# Source the environment setup script generated by CP2K's install toolchain
source $CP2K/tools/toolchain/install/setup
source $CP2K_DIR/tools/toolchain/install/setup

# Set the number of threads to the value specified for --cpus-per-task above
# Set the number of OpenMP threads to the Slurm value specified for --cpus-per-task above
export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK

# Ensure srun launches CP2K respecting --cpus-per-task
export SRUN_CPUS_PER_TASK=$SLURM_CPUS_PER_TASK

# Run using input in test.inp
srun cp2k.psmp -i test.inp
srun --distribution=block:block --cpu-bind=cores cp2k.psmp -i test.inp
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@aturner-epcc aturner-epcc Jun 26, 2024

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Is the --cpu-bind=cores preferred to the --hint=nomultithread option that we usually recommend to get correct placement (I have not compared the difference)?