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The exciting
module depends on intel/2021.2
and impi/2021.7.1
.
Under construction
Example Jobscripts
Codeblock | ||
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#!/bin/bash #SBATCH --time 12:00:00 #SBATCH --nodes=1 #SBATCH --ntasks-per-node=24 #SBATCH --cpus-per-task=4 #SBATCH --job-name=exciting module load impi/2021.7.1 module load exciting/009-fluorine # Set the number of OpenMP threads as given by the SLURM parameter "cpus-per-task" export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} # Adjust the maximum stack size of OpenMP threads export OMP_STACKSIZE=512m # Do not use the CPU binding provided by slurm export SLURM_CPU_BIND=none # Binding OpenMP threads export OMP_PLACES=cores export OMP_PROC_BIND=close # Binding MPI tasks export I_MPI_PIN=yes export I_MPI_PIN_DOMAIN=omp export I_MPI_PIN_CELL=core mpirun exciting |
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