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https://gitlab.com/scemama/qp_plugins_scemama.git
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36 lines
1003 B
Bash
36 lines
1003 B
Bash
#!/bin/bash
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#
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##SBATCH --job-name=buildpsi_h2o_pv
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#SBATCH --job-name=diag_f2
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#SBATCH --output=%x_%j.out
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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 1
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#SBATCH -c 32
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##SBATCH -c 1
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#SBATCH -t 72:00:00
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#SBATCH -p xeonv2
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#SBATCH --exclusive
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#
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srun hostname
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echo "Running on `hostname`"
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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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#qp create_ezfio -b 6-31g h2o.xyz -o h2o_631g
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#qp create_ezfio -p bfd -b cc-pvdz_ecp_bfd h2o.xyz -o h2o_pseudo
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#
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~/qp2/bin/qpsh
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#
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#qp_run scf h2o_631g >> scf_h2o_631g.out
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#qp_run cisd h2o_631g >> cisd_h2o_631g.out
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#
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#qp_run buildpsi_postsvd_pv h2o_work/h2o_631g_frez_cisd >> buildpsi_postsvd_h2o_631g_frez_cisd.dat
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#
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#qp_run diag_H_npostsvd h2o_work/h2o_631g_frez_fci >> diag_H_npostsvd.dat
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qp_run diag_H_npostsvd_pv f2_work/f2_cisd >> diag_H_npostsvd_pv_f2.dat
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#qp_run diag_H_npostsvd_pv h2o_work/h2o_631g_frez_cisd >> diag_H_npostsvd_pv_h2o.dat
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#
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