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Program za paraleliziranje i automatiziranje pokretanja softvera Structure, fastStructure, MavericK i ALStructure.
Dostupne verzije
Vrančić() |
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1.0 | scientific/structure_threader/1.0 | | |
Primjer korištenja
- structure_threader je dopremljen sa apptainerom tako da se mora koristiti structure_threader.sh wraper
- za flag -st potrebno je dati putanju za željeni structure
Code Block |
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language | bash |
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theme | Midnight |
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title | st.pbs |
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#!/bin/bash
#PBS -N structure_threader-ex
#PBS -l select=1:ncpus=64:mem=40GB16GB
#PBS -j oe
#PBS -q cpu_180
cd $PBS_O_WORKDIR
module load scientific/structure_threader/1.0
str_bin=/usr/local/bin/structure
structure_threader.sh structure_threader run -i scilla_m10/scillastructureisabella_EDITED.txt -K 8 -R 10 --params scilla_m10/scillastructureisabella_mainparams.txt -o scilla_m10/results_edited_10 -t $NCPUS -st ${str_bin} |