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Error in expand aln #946

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abhinavb22 opened this issue Jan 27, 2025 · 0 comments
Open

Error in expand aln #946

abhinavb22 opened this issue Jan 27, 2025 · 0 comments

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@abhinavb22
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abhinavb22 commented Jan 27, 2025

Core dumped and crashed when running expand aln command using the recent mmseqs version.

The following is what I ran:
`#!/bin/bash -e
MMSEQS="mmseqs"
QUERY=<query_path>
BASE=<output_path>
DB1="database/mmseqs/uniref30/uniref30_2302_db"
DB2=""
DB3=""
USE_ENV="0"
USE_TEMPLATES="0"
FILTER="1"
TAXONOMY="0"
M8OUT="0"
EXPAND_EVAL=inf
ALIGN_EVAL=10
DIFF=3000
QSC=-20.0
MAX_ACCEPT=1000000
if [ "${FILTER}" = "1" ]; then
ALIGN_EVAL=10
QSC=0.8
MAX_ACCEPT=100000
fi
export MMSEQS_CALL_DEPTH=1
SEARCH_PARAM="--num-iterations 3 --db-load-mode 2 -a --k-score 'seq:96,prof:80' -e 0.1 --max-seqs 10000"
FILTER_PARAM="--filter-min-enable 1000 --diff ${DIFF} --qid 0.0,0.2,0.4,0.6,0.8,1.0 --qsc 0 --max-seq-id 0.95"
EXPAND_PARAM="--expansion-mode 0 -e ${EXPAND_EVAL} --expand-filter-clusters ${FILTER} --max-seq-id 0.95"
mkdir -p "${BASE}"
"${MMSEQS}" createdb "${QUERY}" "${BASE}/qdb" --dbtype 1
"${MMSEQS}" search "${BASE}/qdb" "${DB1}" "${BASE}/res" "${BASE}/tmp1" $SEARCH_PARAM
"${MMSEQS}" mvdb "${BASE}/tmp1/latest/profile_1" "${BASE}/prof_res"
"${MMSEQS}" lndb "${BASE}/qdb_h" "${BASE}/prof_res_h"

(

"${MMSEQS}" expandaln "${BASE}/qdb" "${DB1}.idx" "${BASE}/res" "${DB1}.idx" "${BASE}/res_exp" --db-load-mode 2 ${EXPAND_PARAM}
"${MMSEQS}" align "${BASE}/prof_res" "${DB1}.idx" "${BASE}/res_exp" "${BASE}/res_exp_realign" --db-load-mode 2 -e ${ALIGN_EVAL} --max-accept ${MAX_ACCEPT} --alt-ali 10 -a
"${MMSEQS}" filterresult "${BASE}/qdb" "${DB1}.idx" "${BASE}/res_exp_realign" "${BASE}/res_exp_realign_filter" --db-load-mode 2 --qid 0 --qsc $QSC --diff 0 --max-seq-id 1.0 --filter-min-enable 100
if [ "${M8OUT}" = "1" ]; then
"${MMSEQS}" filterresult "${BASE}/qdb" "${DB1}.idx" "${BASE}/res_exp_realign_filter" "${BASE}/res_exp_realign_filter_filter" --db-load-mode 2 ${FILTER_PARAM}
"${MMSEQS}" convertalis "${BASE}/qdb" "${DB1}.idx" "${BASE}/res_exp_realign_filter_filter" "${BASE}/uniref.m8" --db-load-mode 2 --format-output query,target,fident,alnlen,mismatch,gapopen,qstart,qend,tstart,tend,evalue,bits,tseq
"${MMSEQS}" rmdb "${BASE}/res_exp_realign_filter_filter"
else
"${MMSEQS}" result2msa "${BASE}/qdb" "${DB1}.idx" "${BASE}/res_exp_realign_filter" "${BASE}/uniref.a3m" --msa-format-mode 6 --db-load-mode 2 --filter-msa ${FILTER} ${FILTER_PARAM}
fi
"${MMSEQS}" rmdb "${BASE}/res_exp_realign"
"${MMSEQS}" rmdb "${BASE}/res_exp"
"${MMSEQS}" rmdb "${BASE}/res"
if [ "${TAXONOMY}" = "1" ] && [ -e "${DB1}_taxonomy" ]; then
"${MMSEQS}" convertalis "${BASE}/qdb" "${DB1}.idx" "${BASE}/res_exp_realign_filter" "${BASE}/res_exp_realign_tax" --db-output 1 --format-output "taxid,target,taxlineage" --db-load-mode 2
awk 'BEGIN { printf("%c%c%c%c",8,0,0,0); exit; }' > "${BASE}/res_exp_realign_tax.dbtype"
MMSEQS_FORCE_MERGE=1 "${MMSEQS}" filtertaxdb "${DB1}" "${BASE}/res_exp_realign_tax" "${BASE}/res_exp_realign_tax_filt" --taxon-list '!12908&&!28384'
tr -d '\000' < "${BASE}/res_exp_realign_tax_filt" | sort -u > "${BASE}/uniref_tax.tsv"
fi
"${MMSEQS}" rmdb "${BASE}/res_exp_realign_filter"

)&
(

if [ "${USE_TEMPLATES}" = "1" ]; then
"${MMSEQS}" search "${BASE}/prof_res" "${DB2}" "${BASE}/res_pdb" "${BASE}/tmp2" --db-load-mode 2 -s 7.5 -a -e 0.1
"${MMSEQS}" convertalis "${BASE}/prof_res" "${DB2}.idx" "${BASE}/res_pdb" "${BASE}/pdb70.m8" --format-output query,target,fident,alnlen,mismatch,gapopen,qstart,qend,tstart,tend,evalue,bits,cigar --db-load-mode 2
"${MMSEQS}" rmdb "${BASE}/res_pdb"
fi

)&
(

if [ "${USE_ENV}" = "1" ]; then
"${MMSEQS}" search "${BASE}/prof_res" "${DB3}" "${BASE}/res_env" "${BASE}/tmp3" $SEARCH_PARAM
"${MMSEQS}" expandaln "${BASE}/prof_res" "${DB3}.idx" "${BASE}/res_env" "${DB3}.idx" "${BASE}/res_env_exp" -e ${EXPAND_EVAL} --expansion-mode 0 --db-load-mode 2
"${MMSEQS}" align "${BASE}/tmp3/latest/profile_1" "${DB3}.idx" "${BASE}/res_env_exp" "${BASE}/res_env_exp_realign" --db-load-mode 2 -e ${ALIGN_EVAL} --max-accept ${MAX_ACCEPT} --alt-ali 10 -a
"${MMSEQS}" filterresult "${BASE}/qdb" "${DB3}.idx" "${BASE}/res_env_exp_realign" "${BASE}/res_env_exp_realign_filter" --db-load-mode 2 --qid 0 --qsc $QSC --diff 0 --max-seq-id 1.0 --filter-min-enable 100
if [ "${M8OUT}" = "1" ]; then
"${MMSEQS}" filterresult "${BASE}/qdb" "${DB3}.idx" "${BASE}/res_env_exp_realign_filter" "${BASE}/res_env_exp_realign_filter_filter" --db-load-mode 2 ${FILTER_PARAM}
"${MMSEQS}" convertalis "${BASE}/qdb" "${DB3}.idx" "${BASE}/res_env_exp_realign_filter_filter" "${BASE}/bfd.mgnify30.metaeuk30.smag30.m8" --db-load-mode 2 --format-output query,target,fident,alnlen,mismatch,gapopen,qstart,qend,tstart,tend,evalue,bits,tseq
"${MMSEQS}" rmdb "${BASE}/res_env_exp_realign_filter_filter"
else
"${MMSEQS}" result2msa "${BASE}/qdb" "${DB3}.idx" "${BASE}/res_env_exp_realign_filter" "${BASE}/bfd.mgnify30.metaeuk30.smag30.a3m" --msa-format-mode 6 --db-load-mode 2 --filter-msa ${FILTER} ${FILTER_PARAM}
fi
"${MMSEQS}" rmdb "${BASE}/res_env_exp_realign_filter"
"${MMSEQS}" rmdb "${BASE}/res_env_exp_realign"
"${MMSEQS}" rmdb "${BASE}/res_env_exp"
"${MMSEQS}" rmdb "${BASE}/res_env"
fi

)&
wait

"${MMSEQS}" rmdb "${BASE}/qdb"
"${MMSEQS}" rmdb "${BASE}/qdb_h"
"${MMSEQS}" rmdb "${BASE}/res"
rm -f -- "${BASE}/prof_res"*
rm -rf -- "${BASE}/tmp1" "${BASE}/tmp2" "${BASE}/tmp3"`

#The following is the error I get
Index version: 16
Generated by: b804fbe
ScoreMatrix: VTML80.out
Index version: 16
Generated by: b804fbe
ScoreMatrix: VTML80.out
[> ] 0.00% 1 eta [================> ] 25.00% 2 eta[================================> ] 50.00% 3 eta[================================================> ] 75.00% 4 etafree(): invalid next size (normal)
./msa.sh: line 58: 98650 Aborted (core dumped) "${MMSEQS}" expandaln "${BASE}/qdb" "${DB1}.idx" "${BASE}/res" "${DB1}.idx" "${BASE}/res_exp" --db-load-mode 2 ${EXPAND_PARAM}

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