mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-08-29 23:43:43 +02:00
32 lines
757 B
Bash
32 lines
757 B
Bash
#!/bin/bash
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#
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#SBATCH --job-name=QMC_n20_2h2
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#SBATCH --output=%x_%j.out
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#
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#SBATCH --mail-type=ALL
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#SBATCH --mail-user=aammar@irsamc.ups-tlse.fr
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#
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#SBATCH -N 1
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#SBATCH -n 32
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#SBATCH -c 1
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#SBATCH -t 24:00:00
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#SBATCH -p xeonv4
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#SBATCH --exclusive
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#
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#
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#
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srun hostname
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echo "Running on `hostname`"
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#
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echo "Kicking off $SLURM_NPROCS compute servers on $SLURM_NNODES nodes"
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echo "Nodes are\n `scontrol show hostname`"
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#
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source ~/qmcchem/qmcchemrc
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#
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##qmcchem edit -c -j None -l 10 -t 120 h2o_631g >> qmcchem_h2o_631g.out
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#qmcchem edit -c -j None -l 600 -t 10000 h2o_631g >> qmcchem_h2o_631g.out
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#qmcchem run h2o_631g_frez_Jopt_nsvd10_iter2postsvd >> qmcchem_h2o_631g_frez_Jopt_nsvd10_iter2postsvd.out
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#
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qmcchem run 2h2_work/2h2_cisd_nsvd20 >> QMC_2h2_nsvd20.out
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#
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