bytedance / bytedance/Protenix

Using Local Colabfold_search to Generate Protenix-Compatible MSA raise no a3m file error

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Description

https://github.com/bytedance/Protenix/blob/main/docs/colabfold_compatiable_msa.md

I follow the above url to perform the msa search

python3 scripts/colabfold_msa.py examples/dimer.fasta /data/colabfold_db dimer_colabfold_msa --db1 uniref30_2302_db --db3 colabfold_envdb_202108_db --mmseqs_path /home/cadd/programs/protenix/MMseqs2-16-747c6/build/bin/mmseqs

it raise an error,

Merging the results to dimer_colabfold_msa/res
[=================================================================] 100.00% 2 0s 0ms
Time for merging to res: 0h 0m 0s 0ms
Time for processing: 0h 0m 0s 1ms
rmdb dimer_colabfold_msa/tmp/17567987179003700171/aln_1

Time for processing: 0h 0m 0s 0ms
rmdb dimer_colabfold_msa/tmp/17567987179003700171/aln_tmp_2

Time for processing: 0h 0m 0s 0ms
mvdb dimer_colabfold_msa/tmp/latest/profile_1 dimer_colabfold_msa/prof_res

MMseqs Version: bd0fb80cfa0467953d3a6e07b31edc0b840108f4
Verbosity 3

Time for processing: 0h 0m 0s 0ms
lndb dimer_colabfold_msa/qdb_h dimer_colabfold_msa/prof_res_h

MMseqs Version: bd0fb80cfa0467953d3a6e07b31edc0b840108f4
Verbosity 3

Time for processing: 0h 0m 0s 0ms
expandaln dimer_colabfold_msa/qdb /data/colabfold_db/uniref30_2302_db_seq dimer_colabfold_msa/res /data/colabfold_db/uniref30_2302_db_aln dimer_colabfold_msa/res_exp --db-load-mode 0 --threads 64 --expansion-mode 0 -e inf --expand-filter-clusters 1 --max-seq-id 0.95

MMseqs Version: bd0fb80cfa0467953d3a6e07b31edc0b840108f4
Expansion mode 0
Substitution matrix aa:blosum62.out,nucl:nucleotide.out
Gap open cost aa:11,nucl:5
Gap extension cost aa:1,nucl:2
Max sequence length 65535
Score bias 0
Compositional bias 1
Compositional bias 1
E-value threshold inf
Seq. id. threshold 0
Coverage threshold 0
Coverage mode 0
Pseudo count mode 0
Pseudo count a substitution:1.100,context:1.400
Pseudo count b substitution:4.100,context:5.800
Expand filter clusters 1
Use filter only at N seqs 0
Maximum seq. id. threshold 0.95
Minimum seq. id. 0.0
Minimum score per column -20
Minimum coverage 0
Select N most diverse seqs 1000
Preload mode 0
Compressed 0
Threads 64
Verbosity 3

[=================================================================] 100.00% 2 0s 95ms
free(): invalid next size (normal)
Traceback (most recent call last):
File "/home/cadd/.conda/envs/proteinix/bin/colabfold_search", line 8, in
sys.exit(main())
File "/home/cadd/.conda/envs/proteinix/lib/python3.10/site-packages/colabfold/mmseqs/search.py", line 319, in main
mmseqs_search_monomer(
File "/home/cadd/.conda/envs/proteinix/lib/python3.10/site-packages/colabfold/mmseqs/search.py", line 94, in mmseqs_search_monomer
run_mmseqs(mmseqs, ["expandaln", base.joinpath("qdb"), dbbase.joinpath(f"{uniref_db}{dbSuffix1}"), base.joinpath("res"), dbbase.joinpath(f"{uniref_db}{dbSuffix2}"), base.joinpath("res_exp"), "--db-load-mode", str(db_load_mode), "--threads", str(threads)] + expand_param)
File "/home/cadd/.conda/envs/proteinix/lib/python3.10/site-packages/colabfold/mmseqs/search.py", line 25, in run_mmseqs
subprocess.check_call([mmseqs] + params)
File "/home/cadd/.conda/envs/proteinix/lib/python3.10/subprocess.py", line 369, in check_call
raise CalledProcessError(retcode, cmd)
subprocess.CalledProcessError: Command '[PosixPath('/home/cadd/programs/protenix/MMseqs2-16-747c6/build/bin/mmseqs'), 'expandaln', PosixPath('dimer_colabfold_msa/qdb'), PosixPath('/data/colabfold_db/uniref30_2302_db_seq'), PosixPath('dimer_colabfold_msa/res'), PosixPath('/data/colabfold_db/uniref30_2302_db_aln'), PosixPath('dimer_colabfold_msa/res_exp'), '--db-load-mode', '0', '--threads', '64', '--expansion-mode', '0', '-e', 'inf', '--expand-filter-clusters', '1', '--max-seq-id', '0.95']' died with .
Traceback (most recent call last):
File "/home/cadd/programs/protenix/scripts/colabfold_msa.py", line 277, in
results_a3m = run_colabfold_search(config)
File "/home/cadd/programs/protenix/scripts/colabfold_msa.py", line 217, in run_colabfold_search
raise FileNotFoundError(f"No .a3m files found in {config.results_dir}")
FileNotFoundError: No .a3m files found in dimer_colabfold_msa

Contributor guide

Open the contributing guide

Research direction

Start with scripts/colabfold_msa.py, especially run_colabfold_search, and trace the colabfold/mmseqs/search.py call to MMseqs expandaln shown in the report. Reproduce the command with the reported MMseqs version and inspect why it aborts before creating .a3m files. Done means the documented workflow completes and produces the expected A3M output, or the failure is reported with a clear compatibility requirement.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
machine-learning
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
35/100

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