#SBATCH --partition=gpu2080
#SBATCH --nodes=1
#SBATCH --gres=gpu:4
#SBATCH --cpus-per-task=24
#SBATCH --mem=170G
#SBATCH --time=12:00:00
#SBATCH --job-name=alphafold
module load AlphaFold/2.0.0-singularity
singularity run \
--env TF_FORCE_UNIFIED_MEMORY=1,XLA_PYTHON_CLIENT_MEM_FRACTION=4.0 \
-B /Applic.HPC/data/alphafold:/data \
-B .:/etc \
-B ./results:/results \
-B ./fasta:/fasta \
--pwd /app/alphafold \
--nv $ALPHAFOLD_SIFIMAGE \
--fasta_paths /fasta/Chitin-synthase-deacetylase.fasta \
--output_dir /results/ \
--max_template_date 2021-07-31 \
--data_dir /data/ \
--uniref90_database_path /data/uniref90/uniref90.fasta \
--mgnify_database_path /data/mgnify/mgy_clusters.fa \
--uniclust30_database_path /data/uniclust30/uniclust30_2018_08/uniclust30_2018_08 \
--bfd_database_path /data/bfd/bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt \
--pdb70_database_path /data/pdb70/pdb70 \
--template_mmcif_dir /data/pdb_mmcif/mmcif_files \
--obsolete_pdbs_path /data/pdb_mmcif/obsolete.dat \
--model_names model_1,model_2,model_3,model_4,model_5 |