Thursday, August 4, 2022

alphafold-2 firefly run, error


[hqin@firefly02 alphafold-2]$ bash alphafold-singularity-run.sh --fasta_paths T1050.fasta 

Mounting /scr -> /mnt/data_dir

Mounting /scr/alphafold-data/uniref90 -> /mnt/uniref90_database_path

Mounting /scr/alphafold-data/mgnify -> /mnt/mgnify_database_path

Mounting /scr/alphafold-data/bfd -> /mnt/bfd_database_path

Mounting /scr/alphafold-data/uniclust30/uniclust30_2018_08 -> /mnt/uniclust30_database_path

Mounting 


-> /mnt/pdb70_database_path

Mounting /scr/alphafold-data/pdb_mmcif -> /mnt/template_mmcif_dir

Mounting /scr/alphafold-data/pdb_mmcif -> /mnt/obsolete_pdbs_path

Mounting /home/hqin/alphafold-2 -> /mnt/fasta_path_0

--data_dir=/mnt/data_dir/alphafold-data --uniref90_database_path=/mnt/uniref90_database_path/uniref90.fasta --mgnify_database_path=/mnt/mgnify_database_path/mgy_clusters_2018_12.fa --bfd_database_path=/mnt/bfd_database_path/bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt --uniclust30_database_path=/mnt/uniclust30_database_path/uniclust30_2018_08 --pdb70_database_path=/mnt/pdb70_database_path/pdb70 --template_mmcif_dir=/mnt/template_mmcif_dir/mmcif_files --obsolete_pdbs_path=/mnt/obsolete_pdbs_path/obsolete.dat --fasta_paths=/mnt/fasta_path_0/T1050.fasta --output_dir=/mnt/output --benchmark=0 --logtostderr --max_template_date=2021-12-31

/scr:/mnt/data_dir,/scr/alphafold-data/uniref90:/mnt/uniref90_database_path,/scr/alphafold-data/mgnify:/mnt/mgnify_database_path,/scr/alphafold-data/bfd:/mnt/bfd_database_path,/scr/alphafold-data/uniclust30/uniclust30_2018_08:/mnt/uniclust30_database_path,/scr/alphafold-data/pdb70:/mnt/pdb70_database_path,/scr/alphafold-data/pdb_mmcif:/mnt/template_mmcif_dir,/scr/alphafold-data/pdb_mmcif:/mnt/obsolete_pdbs_path,/home/hqin/alphafold-2:/mnt/fasta_path_0,/home/hqin/alphafold-2:/mnt/output

I0804 20:07:16.598631 140258065744832 templates.py:857] Using precomputed obsolete pdbs /mnt/obsolete_pdbs_path/obsolete.dat.

I0804 20:07:16.809164 140258065744832 xla_bridge.py:244] Unable to initialize backend 'tpu_driver': NOT_FOUND: Unable to find driver in registry given worker: 

I0804 20:07:17.299607 140258065744832 xla_bridge.py:244] Unable to initialize backend 'tpu': INVALID_ARGUMENT: TpuPlatform is not available.

I0804 20:07:21.937146 140258065744832 run_alphafold.py:385] Have 5 models: ['model_1', 'model_2', 'model_3', 'model_4', 'model_5']

I0804 20:07:21.937372 140258065744832 run_alphafold.py:397] Using random seed 1266311393757702950 for the data pipeline

I0804 20:07:21.937706 140258065744832 run_alphafold.py:150] Predicting T1050

I0804 20:07:21.938605 140258065744832 jackhmmer.py:130] Launching subprocess "/usr/bin/jackhmmer -o /dev/null -A /tmp/tmp8lfb38hd/output.sto --noali --F1 0.0005 --F2 5e-05 --F3 5e-07 --incE 0.0001 -E 0.0001 --cpu 8 -N 1 /mnt/fasta_path_0/T1050.fasta /mnt/uniref90_database_path/uniref90.fasta"

I0804 20:07:21.984835 140258065744832 utils.py:36] Started Jackhmmer (uniref90.fasta) query

I0804 20:13:41.682038 140258065744832 utils.py:40] Finished Jackhmmer (uniref90.fasta) query in 379.697 seconds

I0804 20:13:44.308897 140258065744832 jackhmmer.py:130] Launching subprocess "/usr/bin/jackhmmer -o /dev/null -A /tmp/tmpqgyb_oib/output.sto --noali --F1 0.0005 --F2 5e-05 --F3 5e-07 --incE 0.0001 -E 0.0001 --cpu 8 -N 1 /mnt/fasta_path_0/T1050.fasta /mnt/mgnify_database_path/mgy_clusters_2018_12.fa"

I0804 20:13:44.343975 140258065744832 utils.py:36] Started Jackhmmer (mgy_clusters_2018_12.fa) query

I0804 20:20:40.947294 140258065744832 utils.py:40] Finished Jackhmmer (mgy_clusters_2018_12.fa) query in 416.603 seconds

I0804 20:21:01.298550 140258065744832 hhsearch.py:85] Launching subprocess "/usr/bin/hhsearch -i /tmp/tmpwk1zvn0h/query.a3m -o /tmp/tmpwk1zvn0h/output.hhr -maxseq 1000000 -d /mnt/pdb70_database_path/pdb70"

I0804 20:21:01.353056 140258065744832 utils.py:36] Started HHsearch query

I0804 20:21:01.404658 140258065744832 utils.py:40] Finished HHsearch query in 0.051 seconds

Traceback (most recent call last):

  File "/app/alphafold/run_alphafold.py", line 427, in <module>

    app.run(main)

  File "/opt/conda/lib/python3.7/site-packages/absl/app.py", line 312, in run

    _run_main(main, args)

  File "/opt/conda/lib/python3.7/site-packages/absl/app.py", line 258, in _run_main

    sys.exit(main(argv))

  File "/app/alphafold/run_alphafold.py", line 412, in main

    is_prokaryote=is_prokaryote)

  File "/app/alphafold/run_alphafold.py", line 164, in predict_structure

    msa_output_dir=msa_output_dir)

  File "/app/alphafold/alphafold/data/pipeline.py", line 179, in process

    pdb_templates_result = self.template_searcher.query(uniref90_msa_as_a3m)

  File "/app/alphafold/alphafold/data/tools/hhsearch.py", line 96, in query

    stdout.decode('utf-8'), stderr[:100_000].decode('utf-8')))

RuntimeError: HHSearch failed:

stdout:



stderr:

- 20:21:01.404 ERROR: In /tmp/hh-suite/src/ffindexdatabase.cpp:11: FFindexDatabase:


- 20:21:01.404 ERROR: could not open file '/mnt/pdb70_database_path/pdb70_cs219.ffdata'


 



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