google-deepmind / google-deepmind/alphafold

Jackhammer / stockholm.c "No space left on device"

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Description

Related to https://github.com/deepmind/alphafold/issues/280.

We are getting a disk write error after Jackhammer completes:

```
I0613 00:13:04.128991 139887425492800 utils.py:36] Started Jackhmmer (uniref90.fasta) query
I0613 01:04:43.969136 139887425492800 utils.py:40] Finished Jackhmmer (uniref90.fasta) query in 3099.840 seconds
Traceback (most recent call last):
File "/app/alphafold/run_alphafold.py", line 432, in
app.run(main)
File "/opt/conda/lib/python3.8/site-packages/absl/app.py", line 312, in run
_run_main(main, args)
File "/opt/conda/lib/python3.8/site-packages/absl/app.py", line 258, in _run_main
sys.exit(main(argv))
File "/app/alphafold/run_alphafold.py", line 408, in main
predict_structure(
File "/app/alphafold/run_alphafold.py", line 172, in predict_structure
feature_dict = data_pipeline.process(
File "/app/alphafold/alphafold/data/pipeline.py", line 163, in process
jackhmmer_uniref90_result = run_msa_tool(
File "/app/alphafold/alphafold/data/pipeline.py", line 94, in run_msa_tool
result = msa_runner.query(input_fasta_path, max_sto_sequences)[0] # pytype: disable=wrong-arg-count
File "/app/alphafold/alphafold/data/tools/jackhmmer.py", line 170, in query
return self.query_multiple([input_fasta_path], max_sequences)[0]
File "/app/alphafold/alphafold/data/tools/jackhmmer.py", line 181, in query_multiple
single_chunk_results.append([self._query_chunk(
File "/app/alphafold/alphafold/data/tools/jackhmmer.py", line 142, in _query_chunk
raise RuntimeError(
RuntimeError: Jackhmmer failed
stderr:
Fatal exception (source file esl_msafile_stockholm.c, line 1278):
stockholm msa write failed
system error: No space left on device
```

After thousands of successful AF2 runs on our infrastructure, this has only occurred with the following protein input (2273AA):

```
>sequence_0
MGFVRQIQLLLWKNWTLRKRQKIRFVVELVWPLSLFLVLIWLRNANPLYSHHECHFPNKAMPSAGMLPWLQGIFCNVNNPCFQSPTPGESPGIVSNYNNSILARVYRDFQELLMNAPESQHLGRIWTELHILSQFMDTLRTHPERIAGRGIRIRDILKDEETLTLFLIKNIGLSDSVVYLLINSQVRPEQFAHGVPDLALKDIACSEALLERFIIFSQRRGAKTVRYALCSLSQGTLQWIEDTLYANVDFFKLFRVLPTLLDSRSQGINLRSWGGILSDMSPRIQEFIHRPSMQDLLWVTRPLMQNGGPETFTKLMGILSDLLCGYPEGGGSRVLSFNWYEDNNYKAFLGIDSTRKDPIYSYDRRTTSFCNALIQSLESNPLTKIAWRAAKPLLMGKILYTPDSPAARRILKNANSTFEELEHVRKLVKAWEEVGPQIWYFFDNSTQMNMIRDTLGNPTVKDFLNRQLGEEGITAEAILNFLYKGPRESQADDMANFDWRDIFNITDRTLRLVNQYLECLVLDKFESYNDETQLTQRALSLLEENMFWAGVVFPDMYPWTSSLPPHVKYKIRMDIDVVEKTNKIKDRYWDSGPRADPVEDFRYIWGGFAYLQDMVEQGITRSQVQAEAPVGIYLQQMPYPCFVDDSFMIILNRCFPIFMVLAWIYSVSMTVKSIVLEKELRLKETLKNQGVSNAVIWCTWFLDSFSIMSMSIFLLTIFIMHGRILHYSDPFILFLFLLAFSTATIMLCFLLSTFFSKASLAAACSGVIYFTLYLPHILCFAWQDRMTAELKKAVSLLSPVAFGFGTEYLVRFEEQGLGLQWSNIGNSPTEGDEFSFLLSMQMMLLDAAVYGLLAWYLDQVFPGDYGTPLPWYFLLQESYWLGGEGCSTREERALEKTEPLTEETEDPEHPEGIHDSFFEREHPGWVPGVCVKNLVKIFEPCGRPAVDRLNITFYENQITAFLGHNGAGKTTTLSILTGLLPPTSGTVLVGGRDIETSLDAVRQSLGMCPQHNILFHHLTVAEHMLFYAQLKGKSQEEAQLEMEAMLEDTGLHHKRNEEAQDLSGGMQRKLSVAIAFVGDAKVVILDEPTSGVDPYSRRSIWDLLLKYRSGRTIIMSTHHMDEADLLGDRIAIIAQGRLYCSGTPLFLKNCFGTGLYLTLVRKMKNIQSQRKGSEGTCSCSSKGFSTTCPAHVDDLTPEQVLDGDVNELMDVVLHHVPEAKLVECIGQELIFLLPNKNFKHRAYASLFRELEETLADLGLSSFGISDTPLEEIFLKVTEDSDSGPLFAGGAQQKRENVNPRHPCLGPREKAGQTPQDSNVCSPGAPAAHPEGQPPPEPECPGPQLNTGTQLVLQHVQALLVKRFQHTIRSHKDFLAQIVLPATFVFLALMLSIVIPPFGEYPALTLHPWIYGQQYTFFSMDEPGSEQFTVLADVLLNKPGFGNRCLKEGWLPEYPCGNSTPWKTPSVSPNITQLFQKQKWTQVNPSPSCRCSTREKLTMLPECPEGAGGLPPPQRTQRSTEILQDLTDRNISDFLVKTYPALIRSSLKSKFWVNEQRYGGISIGGKLPVVPITGEALVGFLSDLGRIMNVSGGPITREASKEIPDFLKHLETEDNIKVWFNNKGWHALVSFLNVAHNAILRASLPKDRSPEEYGITVISQPLNLTKEQLSEITVLTTSVDAVVAICVIFSMSFVPASFVLYLIQERVNKSKHLQFISGVSPTTYWVTNFLWDIMNYSVSAGLVVGIFIGFQKKAYTSPENLPALVALLLLYGWAVIPMMYPASFLFDVPSTAYVALSCANLFIGINSSAITFILELFENNRTLLRFNAVLRKLLIVFPHFCLGRGLIDLALSQAVTDVYARFGEEHSANPFHWDLIGKNLFAMVVEGVVYFLLTLLVQRHFFLSQWIAEPTKEPIVDEDDDVAEERQRIITGGNKTDILRLHELTKIYPGTSSPAVDRLCVGVRPGECFGLLGVNGAGKTTTFKMLTGDTTVTSGDATVAGKSILTNISEVHQNMGYCPQFDAIDELLTGREHLYLYARLRGVPAEEIEKVANWSIKSLGLTVYADCLAGTYSGGNKRKLSTAIALIGCPPLVLLDEPTTGMDPQARRMLWNVIVSIIREGRAVVLTSHSMEECEALCTRLAIMVKGAFRCMGTIQHLKSKFGDGYIVTMKIKSPKDDLLPDLNPVEQFFQGNFPGSVQRERHYNMLQFQVSSSSLARIFQLLLSHKDSLLIEEYSVTQTTLDQVFVNFAKQQTESHDLPLHPRAAGASRQAQD
```

According to the docker container, we have 86G of disk available at runtime for the `tmp` directory:

```
ubuntu@ip-0A000007:~$ docker exec -it 99eaf4da5086 /bin/bash
I have no name!@99eaf4da5086:/mnt/pulsar/files/staging/6489372/working$ df -h /tmp
Filesystem Size Used Avail Use% Mounted on
overlay 124G 39G 86G 32% /
I have no name!@99eaf4da5086:/mnt/pulsar/files/staging/6489372/working$ exit
exit
ubuntu@ip-0A000007:~$ df -h /mnt/scratch/
Filesystem Size Used Avail Use% Mounted on
/dev/sdb1 63G 53M 60G 1% /mnt

```

Furthermore, I don't see any sign of disk filling up when I run `watch df -h` on the host. There is plenty of disk available on the root partition, where both `/var/lib/docker` and `/tmp` are located.
It is possible that this could be a bug in AlphaFold. Any help would be greatly appreciated!

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