Révision f43a1b4c modules/script_grandes_molecules+diss.sh
b/modules/script_grandes_molecules+diss.sh | ||
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354 | 354 |
sed -i 's/EPS_SCF/EPS_SCF\ 1E-07\ #/g' ${dir}/surf_${nom_de_la_molecule}.inp |
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# launches the calculation |
356 | 356 |
cd $dir/ |
357 |
qsub ${mol_dir}/relaunched_calculations/cp2k_gamma.j |
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new_job_id=$(qsub ${mol_dir}/relaunched_calculations/cp2k_gamma.j | awk '{print $3}') |
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echo "Submitted job $new_job_id" |
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jobs_owned+=($new_job_id) |
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358 | 360 |
cd - |
359 | 361 |
done |
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fi |
361 | 363 |
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### Attente jusqu'à ce que tous les calculs aient fini |
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go_on=true |
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while [ $go_on == true ]; do |
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all_jobs=`qstat | tail -n+3 | awk '{print $1}'` |
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for j1 in ${jobs_owned[@]} ; do |
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for j2 in ${all_jobs[@]}; do |
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if [ $j1 == $j2 ]; then |
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sleep 30 |
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continue 3 |
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fi |
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done |
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done |
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echo "loop finished" |
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go_on=false |
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done |
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363 | 379 |
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Formats disponibles : Unified diff