sokrypton / sokrypton/ColabFold

`Could not get MSA/templates for ENSP00000359211_132T_S_543I_V: list index out of range`

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Description

Input file: an MSA created using colabfold with the reference sequence, and then mutating a single amino acid in the first sequence (1023P>S). Both sequences are exactly 1042 residues long.

Command and output:

[schilder@bamgpu16 ENST00000370192]$ colabfold_batch --save-single-representations --save-pair-representations af2_sameMSA/ af2_sameMSA/

WARNING: All log messages before absl::InitializeLog() is called are written to STDERR
E0000 00:00:1754084082.623474 2594776 cuda_dnn.cc:8579] Unable to register cuDNN factory: Attempting to register factory for plugin cuDNN when one has already been registered
E0000 00:00:1754084082.760501 2594776 cuda_blas.cc:1407] Unable to register cuBLAS factory: Attempting to register factory for plugin cuBLAS when one has already been registered
W0000 00:00:1754084083.571507 2594776 computation_placer.cc:177] computation placer already registered. Please check linkage and avoid linking the same target more than once.
W0000 00:00:1754084083.571551 2594776 computation_placer.cc:177] computation placer already registered. Please check linkage and avoid linking the same target more than once.
W0000 00:00:1754084083.571552 2594776 computation_placer.cc:177] computation placer already registered. Please check linkage and avoid linking the same target more than once.
W0000 00:00:1754084083.571554 2594776 computation_placer.cc:177] computation placer already registered. Please check linkage and avoid linking the same target more than once.
2025-08-01 17:35:27,720 Running colabfold 1.5.5 (d1b8ec153b65a6b90e75a8d12f058ee292473962)
2025-08-01 17:35:54,118 non-fasta/a3m file in input directory: af2_sameMSA/log.txt
2025-08-01 17:35:56,290 Running on GPU
2025-08-01 17:35:59,805 Found 5 citations for tools or databases
2025-08-01 17:35:59,805 Query 1/162: ENSP00000359211_1023P_S (length 1025)
2025-08-01 17:36:36,992 Could not get MSA/templates for ENSP00000359211_1023P_S: list index out of range
Traceback (most recent call last):
  File "/grid/koo/home/schilder/projects/localcolabfold/colabfold-conda/lib/python3.10/site-packages/colabfold/batch.py", line 1286, in run
    = unserialize_msa(a3m_lines, query_sequence)
  File "/grid/koo/home/schilder/projects/localcolabfold/colabfold-conda/lib/python3.10/site-packages/colabfold/batch.py", line 926, in unserialize_msa
    seq = a3m_lines[i + 1]
IndexError: list index out of range
2025-08-01 17:36:37,031 Query 2/162: ENSP00000359211_1023P_T (length 1025)
2025-08-01 17:37:13,212 Could not get MSA/templates for ENSP00000359211_1023P_T: list index out of range
Traceback (most recent call last):
  File "/grid/koo/home/schilder/projects/localcolabfold/colabfold-conda/lib/python3.10/site-packages/colabfold/batch.py", line 1286, in run
    = unserialize_msa(a3m_lines, query_sequence)
  File "/grid/koo/home/schilder/projects/localcolabfold/colabfold-conda/lib/python3.10/site-packages/colabfold/batch.py", line 926, in unserialize_msa
    seq = a3m_lines[i + 1]
IndexError: list index out of range
2025-08-01 17:37:13,233 Query 3/162: ENSP00000359211_132T_S_543I_V (length 1025)
2025-08-01 17:37:46,905 Could not get MSA/templates for ENSP00000359211_132T_S_543I_V: list index out of range
Traceback (most recent call last):
  File "/grid/koo/home/schilder/projects/localcolabfold/colabfold-conda/lib/python3.10/site-packages/colabfold/batch.py", line 1286, in run
    = unserialize_msa(a3m_lines, query_sequence)
  File "/grid/koo/home/schilder/projects/localcolabfold/colabfold-conda/lib/python3.10/site-packages/colabfold/batch.py", line 926, in unserialize_msa
    seq = a3m_lines[i + 1]
IndexError: list index out of range
2025-08-01 17:37:46,926 Query 4/162: ENSP00000359211_142L_V (length 1025)
E0801 17:37:57.026062 2594776 ptx_compiler_helpers.cc:88] *** WARNING *** Invoking ptxas with version 12.3.52, which corresponds to a CUDA version <=12.6.2. CUDA versions 12.x.y up to and including 12.6.2 miscompile certain edge cases around clamping.
Please upgrade to CUDA 12.6.3 or newer.
WARNING: All log messages before absl::InitializeLog() is called are written to STDERR
I0000 00:00:1754084280.982313 2594776 mlir_graph_optimization_pass.cc:425] MLIR V1 optimization pass is not enabled
2025-08-01 17:40:01,962 alphafold2_ptm_model_1_seed_000 recycle=0 pLDDT=80.6 pTM=0.75
2025-08-01 17:40:14,397 alphafold2_ptm_model_1_seed_000 recycle=1 pLDDT=84.8 pTM=0.825 tol=2.03
2025-08-01 17:40:26,853 alphafold2_ptm_model_1_seed_000 recycle=2 pLDDT=86.1 pTM=0.828 tol=7.76
2025-08-01 17:40:39,406 alphafold2_ptm_model_1_seed_000 recycle=3 pLDDT=90.1 pTM=0.885 tol=0.727
2025-08-01 17:40:39,407 alphafold2_ptm_model_1_seed_000 took 154.3s (3 recycles)
2025-08-01 17:40:52,480 alphafold2_ptm_model_2_seed_000 recycle=0 pLDDT=84.2 pTM=0.82
2025-08-01 17:41:04,984 alphafold2_ptm_model_2_seed_000 recycle=1 pLDDT=87 pTM=0.863 tol=1.29
2025-08-01 17:41:17,665 alphafold2_ptm_model_2_seed_000 recycle=2 pLDDT=91.1 pTM=0.899 tol=7.57
2025-08-01 17:41:30,387 alphafold2_ptm_model_2_seed_000 recycle=3 pLDDT=91.9 pTM=0.915 tol=0.429
2025-08-01 17:41:30,389 alphafold2_ptm_model_2_seed_000 took 50.3s (3 recycles)
2025-08-01 17:41:43,606 alphafold2_ptm_model_3_seed_000 recycle=0 pLDDT=88.6 pTM=0.887
2025-08-01 17:41:56,190 alphafold2_ptm_model_3_seed_000 recycle=1 pLDDT=87.9 pTM=0.859 tol=1.82
2025-08-01 17:42:09,040 alphafold2_ptm_model_3_seed_000 recycle=2 pLDDT=92.9 pTM=0.92 tol=6.86
2025-08-01 17:42:22,007 alphafold2_ptm_model_3_seed_000 recycle=3 pLDDT=93.8 pTM=0.928 tol=0.734
2025-08-01 17:42:22,007 alphafold2_ptm_model_3_seed_000 took 51.0s (3 recycles)
2025-08-01 17:42:35,121 alphafold2_ptm_model_4_seed_000 recycle=0 pLDDT=87.1 pTM=0.854
2025-08-01 17:42:47,769 alphafold2_ptm_model_4_seed_000 recycle=1 pLDDT=86.5 pTM=0.806 tol=3.57
2025-08-01 17:43:00,486 alphafold2_ptm_model_4_seed_000 recycle=2 pLDDT=92.2 pTM=0.904 tol=5.89
2025-08-01 17:43:13,319 alphafold2_ptm_model_4_seed_000 recycle=3 pLDDT=93.2 pTM=0.919 tol=0.41
2025-08-01 17:43:13,320 alphafold2_ptm_model_4_seed_000 took 50.7s (3 recycles)
2025-08-01 17:43:26,385 alphafold2_ptm_model_5_seed_000 recycle=0 pLDDT=83.2 pTM=0.819
2025-08-01 17:43:39,109 alphafold2_ptm_model_5_seed_000 recycle=1 pLDDT=91.1 pTM=0.91 tol=5.61
2025-08-01 17:43:51,911 alphafold2_ptm_model_5_seed_000 recycle=2 pLDDT=92.6 pTM=0.925 tol=0.554
2025-08-01 17:44:04,786 alphafold2_ptm_model_5_seed_000 recycle=3 pLDDT=93.2 pTM=0.928 tol=0.403
2025-08-01 17:44:04,787 alphafold2_ptm_model_5_seed_000 took 50.9s (3 recycles)
2025-08-01 17:44:05,385 reranking models by 'plddt' metric
2025-08-01 17:44:05,385 rank_001_alphafold2_ptm_model_3_seed_000 pLDDT=93.8 pTM=0.928
2025-08-01 17:44:05,386 rank_002_alphafold2_ptm_model_4_seed_000 pLDDT=93.2 pTM=0.919
2025-08-01 17:44:05,387 rank_003_alphafold2_ptm_model_5_seed_000 pLDDT=93.2 pTM=0.928
2025-08-01 17:44:05,388 rank_004_alphafold2_ptm_model_2_seed_000 pLDDT=91.9 pTM=0.915
2025-08-01 17:44:05,388 rank_005_alphafold2_ptm_model_1_seed_000 pLDDT=90.1 pTM=0.885

I've tried on both a A100 and an H100, both encountered the same error.
It seems to be specific to the MSA, though I can't figure out why.

Example data

Causes the error:
ENSP00000359211_1023P_S.a3m.txt

Doesn't cause the error:

ENSP00000359211_151N_D.a3m.txt

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/batch.py at unserialize_msa, especially the code around line 926 where the traceback indexes a3m_lines. Compare the provided failing and working .a3m files, then reproduce with the shown colabfold_batch command. Done means the failing MSA is handled without an IndexError and processing continues normally.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
bioinformatics, machine-learning
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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