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Explore Spark for
Metagenome assembly
Zhong Wang, Ph.D.
Group Lead, DOE Joint Genome Institute
Lawrence Berkeley National Lab
Metagenome is the genome of a microbial community
Microbial communities are “dark matters”
Number of Species
Cow
~6000
Human
~1000
Soil,
>100000
>90% of the species haven’t been seen before
Metagenome sequencing
Harvest
microbes
Extract
DNA
Shear, &
Sequencing
Assembly
Short Reads
Reconstructed
genomes
Microbes Genomic DNA
Metagenome assembly
Library of Books Shredded Library “reconstructed”Library
Genome ~= Book Metagenome ~=Library
Sequencing ~=sampling the pieces
Scale is an enemy
1
10
100
1,000
10,000
100,000
1,000,000
Common Human Cow Soil
Gigabytes
Complexity is another…
• Data complexity
– Contamination
– Number of microbial species
– Species abundance distribution
– Sequencing errors
• Algorithm complexity
– Multiple steps, each has different time/space
characteristics
The Ideal Solution
q Easy to develop
q Robust
q Scale to big data
q Efficient
2009: Special Hardware
Input/Output	(IO)
Memory
$1M
Only scale up to ~100Gb
Jeremy Brand @JGI
FPGA @Convey
2010: MP/MPI on supercomputers
• Experienced software engineers
• Six months of development time
• One task fails, all tasks fail
Problems: Fast, scalable
Rob Egan @JGI
MPI version
412 Gb, 4.5B reads
2.7 hours on 128x24 cores
NESRC Supercomputer
2013: Hadoop/BioPig
x
x
Karan Bhatia, Henrik Nordberg, Kai Wang
BioPIG
Challenges in application
• 2-3 orders of magnitude slower than MPI
• IO optimization, e.g., reduce data copying
• Some problems do not easily fit into map/reduce
framework, e.g., graph-based algorithms
• Runs on AWS, but cost $$$ if not optimized
Addressing big data: Apache Spark
• New scalable programming paradigm
• Compatible with Hadoop-supported
storage systems
• Improves efficiency through:
• In-memory computing primitives
• General computation graphs
• Improves usability through:
• Rich APIs in Java, Scala, Python
• Interactive shell
q Scale to big data
q Efficient
q Easy to develop
q Robust?
Goal: Metagenome read clustering
• Clustering reads based on their genome of
origin can reduce metagenome problem to
single-genome problem
• Ideally scale up to TB data sizes
Algorithm
• highly frequent k-
mers (n-grams)
Contamination
prediction
• K-mer generation
• Filter out low
frequency k-mers
(noise)
K-mer generation
and filtering • Compute edge
weight
• Remove low
weight edges
Read graph
generation and
filtering
• Connected
component
• Power-iteration
clustering
Graph partition
Platforms we run spark
• Standalone Spark on single large memory
server
• On-demand Spark cluster over HPC
• AWS Elastic Map Reduce (EMR)
Testing the accuracy of the algorithm with a
small toy test dataset
• Species:
– 6 bacterial species (10kb from each)
– Synthetic communities with random proportions of each genome, reads drawn from single
genome sequencing projects (noisy)
– Ideal situation (no shared sequences between genomes, sufficient sequencing coverage):
Reads of the same color belong to the same genome
Real world datasets
Dataset Number of spieces Sampling depth
Soil
metagenome
High Low
Cow rumen
metagenome
Medium Low to medium
Maize transcriptome
(“fake metagenome”)
Low High
Data grows during analysis
K-mers Full graph Filtered graph
Graph is ~200x larger than input data
Tuning parallelism for load balance
K-mer generation/filtering: partition_size = 16Mb
K-mer generation/filtering: partition_size = 1.3Mb
Tuning parallelism for performance
Optimizing parameters can reduce total running time from > 90 min to 20 min
Decreasing partition size for graph construction
Scale well on small data
1 2 4 8
Contamination
prediction time
K-mer generation and
filter time
Read graph generation
and filter time
Connected Component
computation time
Total elapsed time
GB
On 50x r3-xlarge
Walltime
Performance over different datasets
Data complexity is a big driving factor for compute time
<0.5 hours
~5 hours
All three are 20GB datasets
Cost on AWS EMR spot instances
Projected cost for a typical 1TB dataset: ~$500
20GB datasets
Scaling up to 100Gb: failed
Read graph generation/filtering
Reducing partition numbers for graph partitioning
Potential solutions
• Avoid shuffling:
– generate the graph, save to disk, then merge
partitions outside of Spark.
• Size-specific parameters
– Larger datasets may not use parallelism parameters
optimized for smaller ones
• Your inputs…
Overall impression of Spark
ü Easy to develop
o Scala/python API
o Databricks notebook
ü Efficient
o Much, much faster
than Hadoop
o High cluster
utilization rate
? Robust
o Platform dependent
o 30% failure rate on AWS
? Scale
o Problem specific
o Intermediate data size may
change during running
o Problem complexity may
grow with scale
Acknowledgements
Spark Team
Xiandong Meng
Jordan Hoffman@Harvard Lisa Gerhardt , Evan Racah
@ NERSC
Gary Jung, Greg Kurtzer
Bernard Li,Yong Qin @ HPC
Thank You.

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Exploring Spark for Scalable Metagenomics Analysis: Spark Summit East talk by Zhong Wang

  • 1. Explore Spark for Metagenome assembly Zhong Wang, Ph.D. Group Lead, DOE Joint Genome Institute Lawrence Berkeley National Lab
  • 2. Metagenome is the genome of a microbial community
  • 3. Microbial communities are “dark matters” Number of Species Cow ~6000 Human ~1000 Soil, >100000 >90% of the species haven’t been seen before
  • 5. Metagenome assembly Library of Books Shredded Library “reconstructed”Library Genome ~= Book Metagenome ~=Library Sequencing ~=sampling the pieces
  • 6. Scale is an enemy 1 10 100 1,000 10,000 100,000 1,000,000 Common Human Cow Soil Gigabytes
  • 7. Complexity is another… • Data complexity – Contamination – Number of microbial species – Species abundance distribution – Sequencing errors • Algorithm complexity – Multiple steps, each has different time/space characteristics
  • 8. The Ideal Solution q Easy to develop q Robust q Scale to big data q Efficient
  • 9. 2009: Special Hardware Input/Output (IO) Memory $1M Only scale up to ~100Gb Jeremy Brand @JGI FPGA @Convey
  • 10. 2010: MP/MPI on supercomputers • Experienced software engineers • Six months of development time • One task fails, all tasks fail Problems: Fast, scalable Rob Egan @JGI MPI version 412 Gb, 4.5B reads 2.7 hours on 128x24 cores NESRC Supercomputer
  • 11. 2013: Hadoop/BioPig x x Karan Bhatia, Henrik Nordberg, Kai Wang BioPIG
  • 12. Challenges in application • 2-3 orders of magnitude slower than MPI • IO optimization, e.g., reduce data copying • Some problems do not easily fit into map/reduce framework, e.g., graph-based algorithms • Runs on AWS, but cost $$$ if not optimized
  • 13. Addressing big data: Apache Spark • New scalable programming paradigm • Compatible with Hadoop-supported storage systems • Improves efficiency through: • In-memory computing primitives • General computation graphs • Improves usability through: • Rich APIs in Java, Scala, Python • Interactive shell q Scale to big data q Efficient q Easy to develop q Robust?
  • 14. Goal: Metagenome read clustering • Clustering reads based on their genome of origin can reduce metagenome problem to single-genome problem • Ideally scale up to TB data sizes
  • 15. Algorithm • highly frequent k- mers (n-grams) Contamination prediction • K-mer generation • Filter out low frequency k-mers (noise) K-mer generation and filtering • Compute edge weight • Remove low weight edges Read graph generation and filtering • Connected component • Power-iteration clustering Graph partition
  • 16. Platforms we run spark • Standalone Spark on single large memory server • On-demand Spark cluster over HPC • AWS Elastic Map Reduce (EMR)
  • 17. Testing the accuracy of the algorithm with a small toy test dataset • Species: – 6 bacterial species (10kb from each) – Synthetic communities with random proportions of each genome, reads drawn from single genome sequencing projects (noisy) – Ideal situation (no shared sequences between genomes, sufficient sequencing coverage): Reads of the same color belong to the same genome
  • 18. Real world datasets Dataset Number of spieces Sampling depth Soil metagenome High Low Cow rumen metagenome Medium Low to medium Maize transcriptome (“fake metagenome”) Low High
  • 19. Data grows during analysis K-mers Full graph Filtered graph Graph is ~200x larger than input data
  • 20. Tuning parallelism for load balance K-mer generation/filtering: partition_size = 16Mb K-mer generation/filtering: partition_size = 1.3Mb
  • 21. Tuning parallelism for performance Optimizing parameters can reduce total running time from > 90 min to 20 min Decreasing partition size for graph construction
  • 22. Scale well on small data 1 2 4 8 Contamination prediction time K-mer generation and filter time Read graph generation and filter time Connected Component computation time Total elapsed time GB On 50x r3-xlarge Walltime
  • 23. Performance over different datasets Data complexity is a big driving factor for compute time <0.5 hours ~5 hours All three are 20GB datasets
  • 24. Cost on AWS EMR spot instances Projected cost for a typical 1TB dataset: ~$500 20GB datasets
  • 25. Scaling up to 100Gb: failed Read graph generation/filtering Reducing partition numbers for graph partitioning
  • 26. Potential solutions • Avoid shuffling: – generate the graph, save to disk, then merge partitions outside of Spark. • Size-specific parameters – Larger datasets may not use parallelism parameters optimized for smaller ones • Your inputs…
  • 27. Overall impression of Spark ü Easy to develop o Scala/python API o Databricks notebook ü Efficient o Much, much faster than Hadoop o High cluster utilization rate ? Robust o Platform dependent o 30% failure rate on AWS ? Scale o Problem specific o Intermediate data size may change during running o Problem complexity may grow with scale
  • 28. Acknowledgements Spark Team Xiandong Meng Jordan Hoffman@Harvard Lisa Gerhardt , Evan Racah @ NERSC Gary Jung, Greg Kurtzer Bernard Li,Yong Qin @ HPC