erroe in workflow 0.4.11
Hello I used the version 0.4.11 to run screening, I always get the same error. Once it works with samll tranch from zinc15 and then it dinot work when i have a big tranch. [Tue Feb 15 14:07:59 2022] Error in rule dockingResults: jobid: 9 output: /lustre/project/m2_jgu-smitt/Docking/Mona/nectinnp/result/results/4JJH_1.pdbqt
RuleException: CalledProcessError in line 79 of /cluster/easybuild/broadwell/software/mflow/0.4.11-foss-2019b-Python-3.7.4/workflows/life-science/StructureBasedScreening/workflows/analyse.smk: Command 'module purge && module load lang/Python/3.7.4-GCCcore-8.3.0; python /lustre/miifs01/project/m2_jgu-smitt/Docking/Mona/nectinnp/.snakemake/scripts/tmpytmuqqvr.sortResult.py' returned non-zero exit status 1. File "/cluster/easybuild/broadwell/software/mflow/0.4.11-foss-2019b-Python-3.7.4/workflows/life-science/StructureBasedScreening/workflows/analyse.smk", line 79, in __rule_dockingResults File "/cluster/easybuild/broadwell/software/Python/3.7.4-GCCcore-8.3.0/lib/python3.7/concurrent/futures/thread.py", line 57, in run Shutting down, this might take some time. Exiting because a job execution failed. Look above for error message
[Tue Feb 15 15:09:01 2022] Finished job 0. 11 of 11 steps (100%) done Complete log: /lustre/miifs01/project/m2_jgu-smitt/Docking/Mona/nectinp/.snakemake/log/2022-02-15T150112.073070.snakemake.log
[Wed Feb 16 09:53:08 2022] Error in rule dockingResults: jobid: 9 output: /lustre/project/m2_jgu-smitt/Docking/Mona/nectinnpp/result/results/4JJH_0.5.pdbqt
RuleException: CalledProcessError in line 79 of /cluster/easybuild/broadwell/software/mflow/0.4.11-foss-2019b-Python-3.7.4/workflows/life-science/StructureBasedScreening/workflows/analyse.smk: Command 'module purge && module load lang/Python/3.7.4-GCCcore-8.3.0; python /lustre/miifs01/project/m2_jgu-smitt/Docking/Mona/nectinnpp/.snakemake/scripts/tmpt8t3k7jh.sortResult.py' returned non-zero exit status 1. File "/cluster/easybuild/broadwell/software/mflow/0.4.11-foss-2019b-Python-3.7.4/workflows/life-science/StructureBasedScreening/workflows/analyse.smk", line 79, in __rule_dockingResults File "/cluster/easybuild/broadwell/software/Python/3.7.4-GCCcore-8.3.0/lib/python3.7/concurrent/futures/thread.py", line 57, in run cluster_jobid: 10372550
[Thu Feb 17 11:15:21 2022] Error executing rule docking on cluster (jobid: 12, external: 10372550, jobscript: /lustre/miifs01/project/m2_jgu-smitt/Docking/Mona/m30/.snakemake/tmp.fwn5prip/snakejob.docking.12.sh). For error details see the cluster log and the log files of the involved rule(s). Error in rule dockingResults: jobid: 164 output: /lustre/project/m2_jgu-smitt/Docking/Mona/pee/result/results/7PEE_0.5.pdbqt RuleException: CalledProcessError in line 79 of /cluster/easybuild/broadwell/software/mflow/0.4.11-foss-2019b-Python-3.7.4/workflows/life-science/StructureBasedScreening/workflows/analyse.smk: Command 'module purge && module load lang/Python/3.7.4-GCCcore-8.3.0; python /lustre/miifs01/project/m2_jgu-smitt/Docking/Mona/pee/.snakemake/scripts/tmpfbd15j_i.sortResult.py' returned non-zero exit status 137. File "/cluster/easybuild/broadwell/software/mflow/0.4.11-foss-2019b-Python-3.7.4/workflows/life-science/StructureBasedScreening/workflows/analyse.smk", line 79, in __rule_dockingResults File "/cluster/easybuild/broadwell/software/Python/3.7.4-GCCcore-8.3.0/lib/python3.7/concurrent/futures/thread.py", line 57, in run
Thank you so much in advance