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21 lines
499 B
21 lines
499 B
#!/bin/bash
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#SBATCH --job-name=CrBr_relax
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#SBATCH --nodes=1
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#SBATCH --ntasks=52
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#SBATCH --ntasks-per-node=52
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#SBATCH --cpus-per-task=2
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#SBATCH --time=24:00:00
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#SBATCH --mem-per-cpu 2000
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#SBATCH --partition=cpu
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source ~/.bashrc
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module purge
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module load intel/tbb/latest intel/compiler-rt/latest intel/mkl/latest PrgEnv-gnu cray-netcdf cray-pals
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export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
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export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
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srun /home/c_magtz/c_magex/SIESTA/bin/siesta CrBr.fdf > out
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