diff --git a/downloads-generation/data_mass_spec_benchmark/GENERATE.WITH_HPC_CLUSTER.sh b/downloads-generation/data_mass_spec_benchmark/GENERATE.WITH_HPC_CLUSTER.sh index 7be4347050fe1cbfb77c4b6286bcec6b5d9740f8..e57f235498823232536a8670e6c4125e09d1a677 100755 --- a/downloads-generation/data_mass_spec_benchmark/GENERATE.WITH_HPC_CLUSTER.sh +++ b/downloads-generation/data_mass_spec_benchmark/GENERATE.WITH_HPC_CLUSTER.sh @@ -27,6 +27,7 @@ cd $SCRATCH_DIR/$DOWNLOAD_NAME cp $SCRIPT_DIR/write_proteome_peptides.py . cp $SCRIPT_DIR/run_mhcflurry.py . +cp $SCRIPT_DIR/run_thirdparty_predictors.py . cp $SCRIPT_DIR/write_allele_list.py . PEPTIDES=$(mhcflurry-downloads path data_mass_spec_annotated)/annotated_ms.csv.bz2 @@ -100,7 +101,7 @@ python write_proteome_peptides.py \ python run_thirdparty_predictors.py \ proteome_peptides.all.csv \ --predictor netmhcpan4 \ - --chunk-size 100000 \ + --chunk-size 10000 \ --allele $(cat alleles.txt) \ --out "predictions/all.netmhcpan4" \ --worker-log-dir "$SCRATCH_DIR/$DOWNLOAD_NAME" \ @@ -108,9 +109,7 @@ python run_thirdparty_predictors.py \ --cluster-max-retries 15 \ --cluster-submit-command bsub \ --cluster-results-workdir ~/mhcflurry-scratch \ - --cluster-script-prefix-path $SCRIPT_DIR/cluster_submit_script_header.mssm_hpc.lsf - - + --cluster-script-prefix-path cluster_submit_script_header.mssm_hpc.nogpu.lsf bzip2 proteome_peptides.chr1.csv diff --git a/downloads-generation/data_mass_spec_benchmark/cluster_submit_script_header.mssm_hpc.nogpu.lsf b/downloads-generation/data_mass_spec_benchmark/cluster_submit_script_header.mssm_hpc.nogpu.lsf new file mode 100644 index 0000000000000000000000000000000000000000..7b85917f4bb6dd1d1e0627dac98a841a07e4cdd1 --- /dev/null +++ b/downloads-generation/data_mass_spec_benchmark/cluster_submit_script_header.mssm_hpc.nogpu.lsf @@ -0,0 +1,32 @@ +#!/bin/bash +#BSUB -J MHCf-{work_item_num} # Job name +#BSUB -P acc_nkcancer # allocation account or Unix group +#BSUB -q express # queue +#BSUB -R span[hosts=1] # one node +#BSUB -n 1 # number of compute cores +#BSUB -W 46:00 # walltime in HH:MM +#BSUB -R rusage[mem=30000] # mb memory requested +#BSUB -o {work_dir}/%J.stdout # output log (%J : JobID) +#BSUB -eo {work_dir}/STDERR # error log +#BSUB -L /bin/bash # Initialize the execution environment +# + +set -e +set -x + +echo "Subsequent stderr output redirected to stdout" >&2 +exec 2>&1 + +export TMPDIR=/local/JOBS/mhcflurry-{work_item_num} +export PATH=$HOME/.conda/envs/py36b/bin/:$PATH +export PYTHONUNBUFFERED=1 +export KMP_SETTINGS=1 +export NETMHC_BUNDLE_HOME=$HOME/sinai/git/netmhc-bundle +export NETMHC_BUNDLE_TMPDIR=/local/JOBS/netmhctmp-{work_item_num} +export PATH=$NETMHC_BUNDLE_HOME/bin:$PATH + +free -m +env + +cd {work_dir} +