57 lines
1.1 KiB
Bash
Executable File
57 lines
1.1 KiB
Bash
Executable File
#!/bin/bash
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# jobname:
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#SBATCH -J D
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# initial working directory:
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#SBATCH -D ./
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# standard output and error:
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#SBATCH -o ./test.out.%j
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#SBATCH -e ./test.err.%j
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# queue or partition:
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#SBATCH --partition=p.48h
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# Number of nodes and cores:
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#SBATCH --nodes=1
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#SBATCH --ntasks=1
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#SBATCH --tasks-per-node=1
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#SBATCH --cpus-per-task=40
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# mail:
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#SBATCH --mail-type=end,fail
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#SBATCH --mail-user=e.giner@fkf.mpg.de
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# wall clock limit:
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#SBATCH --time=47:58:00
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# run the program:
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module purge
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source ~/.bashrc
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. ~/qp2/quantum_package.rc
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#export OMP_NUM_THREADS=1
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export OMP_NUM_THREADS=40 # 40 coeurs
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export OMP_PROC_BIND=false
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############################################################################
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for i in *ezfio
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do
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ezfio=$i
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qp_run scf $ezfio | tee ${ezfio}.scf_1.out
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qp_set_frozen_core ${ezfio}
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qp_run cis $ezfio | tee ${ezfio}.cis.out
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qp_run save_natorb $ezfio | tee ${ezfio}.natorb.out
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qp_run scf $ezfio | tee ${ezfio}.scf_1.out
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qp_run scf $ezfio | tee ${ezfio}.scf_2.out
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qp_run all_mu_of_r_corrections ${ezfio} | tee ${ezfio}.DFT.out
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done
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