Error in workflow when ZINC15 natural-products is used
Dear Christian,
I used the workflow for Screening of natural-products from ZINC15 but I get an error. here is the bath of my folder "/lustre/project/m2_jgu-smitt\Docking\Mona\DSC7 I used version 0.4.16-foss-2021b-Python-3.9.6 Here is the error Submitted job 45 with external jobid '11514822'. [Tue Sep 20 21:58:26 2022] Error in rule docking: jobid: 45 output: /lustre/project/m2_jgu-smitt/Docking/Mona/DSC7/result/output/DSC3/subsets/DSC3.txt_ZINC_subsets_natural-products_0.txt.pdbqt.gz shell: (mkdir -p /lustre/project/m2_jgu-smitt/Docking/Mona/DSC7/result/output/DSC3/subsets cd /lustre/project/m2_jgu-smitt/Docking/Mona/DSC7/result/output/DSC3/subsets cp /lustre/project/m2_jgu-smitt/Docking/Mona/DSC7/result/receptor/DSC3.txt . cp /lustre/project/m2_jgu-smitt/Docking/Mona/DSC7/result/grid/DSC3_grid.txt . cp /lustre/project/m2_jgu-smitt/Docking/Mona/DSC7/result/library/ZINC_subsets_natural-products_0.txt . space=$(grep 'spacing' /lustre/project/m2_jgu-smitt/Docking/Mona/DSC7/GRID/DSC3.gpf | cut -f2 -d' ') srun vinalc --recList DSC3.txt --ligList ZINC_subsets_natural-products_0.txt --geoList DSC3_grid.txt --granularity $space cd -) (one of the commands exited with non-zero exit code; note that snakemake uses bash strict mode!) cluster_jobid: 11514822
Error executing rule docking on cluster (jobid: 45, external: 11514822, jobscript: /lustre/miifs01/project/m2_jgu-smitt/Docking/Mona/DSC7/.snakemake/tmp.37jm2qq0/snakejob.docking.45.sh). For error details see the cluster log and the log files of the involved rule(s).
Thank you so much in advance cordial regards Mona