sokrypton / sokrypton/ColabFold

`colabfold_search` fails GPU search

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Description

TL;DR -> colabfold_search fails search on "GPU" DB setup

Error

INFO:colabfold.mmseqs.search:Running mmseqs align /home/ec2-user/result/prof_res /home/ec2-user/msa-work/db/uniref30_2302_db_seq /home/ec2-user/result/res_exp /home/ec2-user/result/res_exp_realign --db-load-mode 0 -e 10 --max-accept 100000 --threads 64 --alt-ali 10 -a
align /home/ec2-user/result/prof_res /home/ec2-user/msa-work/db/uniref30_2302_db_seq /home/ec2-user/result/res_exp /home/ec2-user/result/res_exp_realign --db-load-mode 0 -e 10 --max-accept 100000 --threads 64 --alt-ali 10 -a 

Input /home/ec2-user/result/prof_res does not exist
Traceback (most recent call last):
  File "/home/ec2-user/msa-work/localcolabfold/colabfold-conda/bin/colabfold_search", line 8, in <module>
    sys.exit(main())
  File "/home/ec2-user/msa-work/localcolabfold/colabfold-conda/lib/python3.10/site-packages/colabfold/mmseqs/search.py", line 461, in main
    mmseqs_search_monomer(
  File "/home/ec2-user/msa-work/localcolabfold/colabfold-conda/lib/python3.10/site-packages/colabfold/mmseqs/search.py", line 131, in mmseqs_search_monomer
    run_mmseqs(mmseqs, ["align", base.joinpath("prof_res"), dbbase.joinpath(f"{uniref_db}{dbSuffix1}"), base.joinpath("res_exp"), base.joinpath("res_exp_realign"), "--db-load-mode", str(db_load_mode), "-e", str(align_eval), "--max-accept", str(max_accept), "--threads", str(threads), "--alt-ali", "10", "-a"])
  File "/home/ec2-user/msa-work/localcolabfold/colabfold-conda/lib/python3.10/site-packages/colabfold/mmseqs/search.py", line 46, in run_mmseqs
    subprocess.check_call([mmseqs] + params)
  File "/home/ec2-user/msa-work/localcolabfold/colabfold-conda/lib/python3.10/subprocess.py", line 369, in check_call
    raise CalledProcessError(retcode, cmd)
subprocess.CalledProcessError: Command '[PosixPath('mmseqs'), 'align', PosixPath('/home/ec2-user/result/prof_res'), PosixPath('/home/ec2-user/msa-work/db/uniref30_2302_db_seq'), PosixPath('/home/ec2-user/result/res_exp'), PosixPath('/home/ec2-user/result/res_exp_realign'), '--db-load-mode', '0', '-e', '10', '--max-accept', '100000', '--threads', '64', '--alt-ali', '10', '-a']' returned non-zero exit status 1.

Steps to reproduce

1. DB setup

git clone https://github.com/sokrypton/ColabFold.git
GPU=1 ./setup_databases.sh /path/to/db_folder

2. Install mmseqs

wget https://mmseqs.com/latest/mmseqs-linux-gpu.tar.gz;
tar xvfz mmseqs-linux-gpu.tar.gz;
	# In ~/.bashrc
	export PATH=$(pwd)/mmseqs/bin/:$PATH
source ~/.bashrc

3. Install localcolabfold

### INSTALL colabfold ###
wget https://raw.githubusercontent.com/YoshitakaMo/localcolabfold/main/install_colabbatch_linux.sh
bash install_colabbatch_linux.sh
	# In ~/.bashrc
	export PATH="/path/to/your/localcolabfold/colabfold-conda/bin:$PATH"	
source ~/.bashrc

4. Running coldfold_search

colabfold_search --mmseqs mmseqs  --gpu 1 input_sequences.fasta /home/ec2-user/msa-work/db/ ~/result/

Infrastructure setup

  • Nvidia 1xL40S
  • 16 CPU cores (AMD EPYC 7R13 Processor)
  • 128GB Ram
  • 3TB SSD

Contributor guide

Open the contributing guide

First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

Start in colabfold/mmseqs/search.py, especially mmseqs_search_monomer and the run_mmseqs call that invokes align on prof_res. Reproduce the GPU database setup and colabfold_search command, then check why prof_res is absent before alignment. Done means GPU-backed search completes without the missing prof_res error.

Written by the indexing model from the issue text.

Assessment

Tech stack
bash, python
Domain
bioinformatics
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Mostly clear
Newbie friendliness
35/100

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