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42 lines
1.1 KiB
Bash
42 lines
1.1 KiB
Bash
#!/bin/bash
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# This is a sample PBS script
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# temps CPU a ajuster au calcul
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#PBS -l cput=2000:00:00
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#PBS -l nodes=1:ppn=16
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# memoire a ajuster au calcul
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#PBS -l vmem=100gb
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# a changer
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# Pour savoir sur quel noeud on est
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#echo $HOSTNAME
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# Startdir = ou sont les fichiers d'input, par defaut HOMEDIR
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#
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StartDir=$PBS_O_WORKDIR
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echo $StartDir
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#
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# SCRATCHDIR = espace temporaire (local au noeud et a vider apres le calcul)
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# NE PAS MODIFIER
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ulimit -s unlimited
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export SCRATCHDIR=/scratch/$USER/$PBS_JOBID
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#
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cd $StartDir
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############################################################################
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#### EXAMPLE OF SCRIPT TO RUN A CIPSI CALCULATION ON 5 STATES ON THE Ne^+ CATION
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#### USING NATURAL ORBITALS OF A SMALL CIPSI AS MOS
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#### ALL STATES WILL HAVE THE SAME SPIN SIMETRY : A DOUBLET
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####### YOU PUT THE PATH TO YOUR
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QP_ROOT=/home_lct/eginer/programs/qp2
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source ${QP_ROOT}/quantum_package.rc
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####### YOU LOAD SOME LIBRARIES
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alias python3='/programmes/installation/Python/3.7.1/bin/python3'
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type -a python3
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export OMP_NUM_THREADS=16
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module load intel2016_OMPI-V2
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source ~/programs/qp2/quantum_package.rc
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./script.sh h2o dz O 1
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