run_docking.lsf 1.15 KB
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#BSUB -nnodes 90
#BSUB -W 5:00
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#BSUB -q batch
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#BSUB -P BIF128
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#BSUB -J ADv0.6
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#BSUB -o %J.out
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#BSUB -alloc_flags "NVME"
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source /ccs/proj/bif128/venvs/env.sh
PROJ=/gpfs/alpine/bif128/proj-shared/redis
gpus=$(( (LSB_MAX_NUM_PROCESSORS-1)/7 ))

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echo "Starting $((gpus/6)) node run of ADv0.6 at " `date`
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[ -s $PROJ/shards.rdb ]
REMAKE=$?
# REMAKE == 0 if file exists and has nonzero size

redis-server shards.conf 2>&1 >$PROJ/"shard_"$LSB_JOBID.log &

if [ $REMAKE -eq 1 ]; then
  python setdb.py `hostname` /gpfs/alpine/bif128/world-shared/ligand_shards.txt
fi

for((i=0;i<120;i++)); do
  memb=$(query scard shards)
  [ $? -eq 0 ] && break
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  sleep 1
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done

echo "$memb initial members at " `date`

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export OMP_NUM_THREADS=7
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jsrun -X 0 \
      -n $gpus -r6 -a1 -g1 -c7 -d cyclic -b packed:7 \
      python loadem.py `hostname`
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# jsrun -> loadem.py -> run_ad.sh
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# Print a nice little summary:
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memb=$(query scard shards)
echo "$memb members remain at " `date`
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echo
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memb=$(query scard errors)
echo "$memb errors"
if [ $memb -gt 0 ]; then
  query smembers errors
fi
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echo
memb=$(query scard doing)
echo "$memb in-progress [sic]"
if [ $memb -gt 0 ]; then
  query smembers doing
fi
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kill %