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Performance Analysis of AccelrysPerformance Analysis of Accelrys
Enterprise Platform 9.0 on IBMEnterprise Platform 9.0 on IBM’’ss
Scalable IT solutionScalable IT solution
Kathy Tzeng, PhD
Senior Technical Staff Member
IBM
tzy@us.ibm.com
© 2013 IBM Corporation
Content
• Performance of AEP 9.0
– NGS collection: Bowtie, Bowtie2, BWA
• Effect of File System on Performance
– NGS Collection: Bowtie2
– Chemistry: Energy Minimization
• Best Practice
– Reference Architecture
© 2013 IBM Corporation
Performance of AEP 9.0
© 2013 IBM Corporation
System Configuration
© 2013 IBM Corporation
Test Case Description
• Mapping Module:
– Bowtie, Bowtie2 and BWA Mapper in the NGS Collection
• Experiment:
– SRX000600, Illumina sequencing of Human HapMap individual NA18507
genomic paired-end library
– 213 runs, 1.6 billion spots, 117.4 G bases
– Input: ~158GB compressed (~600GB uncompressed) FASTQ files
– Output: 180 GB BAM files (~600 GB tmp files)
• Reference:
– Full Human Genome (3GB) build 37.3
© 2013 IBM Corporation
Bowtie Mapping Protocol
© 2013 IBM Corporation
Performance of Bowtie Protocol
303
160
92
65
213
135 125
187
97
53
36
0
50
100
150
200
250
300
350
8 16 32 64
Number of Nodes
ElapsedTime(minutes)
Bowtie: 1 process/node, 32 threads/process
Bowtie: 4 process/node, 8 threads/process
Bowtie: 4 process/node, 8 threads/process w/ Splitter
on 2.6 GHz iDataPlex with GPFS
© 2013 IBM Corporation
Scalability Analysis of Bowtie Protocol
Bowtie benchmark comparative performance
187
97
53
36
1.00
1.93
3.53
5.19
0
20
40
60
80
100
120
140
160
180
200
8.0 16.0 32.0 64.0
Number of Nodes
ElapsedTime(seconds)
1
10
RelativeSpeedup
Bow tie Runtime
Bow tie Speedup
Linear Scale
on 2.6 GHz iDataPlex with GPFS
© 2013 IBM Corporation
Bowtie 2 Mapping Protocol
© 2013 IBM Corporation
Performance of Bowtie2 protocol
385
189
119
82
301
196 189
254
129
69
48
0
50
100
150
200
250
300
350
400
450
8 16 32 64
Number of Nodes
ElapsedTime(minutes)
Bowtie2: 1 process/node, 32 threads/process
Bowtie2: 4 process/node, 8 threads/process
Bowtie2: 4 process/node, 8 threads/process w/ Splitter
on 2.6 GHz iDataPlex with GPFS
© 2013 IBM Corporation
Bowtie2 benchmark comparative performance
254
129
69
48
1.00
1.97
3.68
5.29
0
50
100
150
200
250
300
8.0 16.0 32.0 64.0
Number of Nodes
ElapsedTime(seconds)
1
10
RelativeSpeedup
Bow tie2 Runtime
Bow tie2 Speedup
Linear Scale
Scalability Analysis of Bowtie2 Protocol
on 2.6 GHz iDataPlex with GPFS
© 2013 IBM Corporation
BWA Mapping Protocol
© 2013 IBM Corporation
Performance of BWA protocol
305
162
93
74
179
100
75 75
0
50
100
150
200
250
300
350
8 16 32 64
Number of Nodes
ElapsedTime(minutes)
BWA: 4 process/node, 8 threads/process w/ Splitter
BWA: 8 process/node, e threads/process w/ Splitter4
on 2.6 GHz iDataPlex with GPFS
© 2013 IBM Corporation
Scalability Analysis of BWA Protocol
BWA benchmark comparative performance
179
100
75 75
1.00
1.79
2.39 2.39
0
20
40
60
80
100
120
140
160
180
200
8.0 16.0 32.0 64.0
Number of Nodes
ElapsedTime(seconds)
1
10
RelativeSpeedup
BWA Runtime
BWA Speedup
Linear Scale
on 2.6 GHz iDataPlex with GPFS
© 2013 IBM Corporation
Summary of performance of NGS collection
Elapsed time for mapping 30x coverage of human genome
on 2.6 GHz iDataPlex with GPFS
© 2013 IBM Corporation
Effect of File System on Performance
© 2013 IBM Corporation
File System Description
4 x DCS3700 (240 x 2TB, SAS, 7.2K RPM)/vol/xcae1
DDN SFA12k (280 x 3TB, SAS, 7.2K RPM)/gpfs
Storage SystemFile System
© 2013 IBM Corporation
Energy Minimization Test Cases
Energy Minimization Protocol with SD Files
Energy Minimization Protocol without SD Files
© 2013 IBM Corporation
Energy Minimization Benchmarks
228227No SD file
629356Write SD file
/vol/xcae1/gpfsTest Case
* Benchmark was run by using 32 processes on single node
on 2.6 GHz iDataPlex with GPFS and NFS
Elapsed Time in seconds, lower is better
© 2013 IBM Corporation
Bowtie2 Benchmarks
437119Bowtie2
/vol/xcae1/gpfsTest Case
on 2.6 GHz iDataPlex with GPFS and NFS
Elapsed Time in Minutes, lower is better
* Benchmark was run by using 32 nodes
© 2013 IBM Corporation
File Cache Library Improves I/O Performance
Without cache library With cache libraryWithout cache libraryWithout cache library With cache libraryWithout cache library
Elapsed Time = 1730 min ElapsedTime = 107 min
© 2013 IBM Corporation
Best Practice
© 2013 IBM Corporation
IBM Reference Architecture for AEP
© 2013 IBM Corporation
• Refined / matured for past 13 years
• Over 100,000 GPFS licenses worldwide
• In academic, commercial and government
• Proven scalability for thousands of nodes
• Proven capability for greater than 10 PB in single file system
• File system performance > 1,500 GB/sec
• Amount of archival storage > 500 PB
• http://www-03.ibm.com/systems/software/gpfs/
IBM General Parallel File System
© 2013 IBM Corporation
Q & A

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(ATS6-GS04) Performance Analysis of Accelrys Enterprise Platform 9.0 on IBM’s Scalable IT solution

  • 1. Performance Analysis of AccelrysPerformance Analysis of Accelrys Enterprise Platform 9.0 on IBMEnterprise Platform 9.0 on IBM’’ss Scalable IT solutionScalable IT solution Kathy Tzeng, PhD Senior Technical Staff Member IBM tzy@us.ibm.com
  • 2. © 2013 IBM Corporation Content • Performance of AEP 9.0 – NGS collection: Bowtie, Bowtie2, BWA • Effect of File System on Performance – NGS Collection: Bowtie2 – Chemistry: Energy Minimization • Best Practice – Reference Architecture
  • 3. © 2013 IBM Corporation Performance of AEP 9.0
  • 4. © 2013 IBM Corporation System Configuration
  • 5. © 2013 IBM Corporation Test Case Description • Mapping Module: – Bowtie, Bowtie2 and BWA Mapper in the NGS Collection • Experiment: – SRX000600, Illumina sequencing of Human HapMap individual NA18507 genomic paired-end library – 213 runs, 1.6 billion spots, 117.4 G bases – Input: ~158GB compressed (~600GB uncompressed) FASTQ files – Output: 180 GB BAM files (~600 GB tmp files) • Reference: – Full Human Genome (3GB) build 37.3
  • 6. © 2013 IBM Corporation Bowtie Mapping Protocol
  • 7. © 2013 IBM Corporation Performance of Bowtie Protocol 303 160 92 65 213 135 125 187 97 53 36 0 50 100 150 200 250 300 350 8 16 32 64 Number of Nodes ElapsedTime(minutes) Bowtie: 1 process/node, 32 threads/process Bowtie: 4 process/node, 8 threads/process Bowtie: 4 process/node, 8 threads/process w/ Splitter on 2.6 GHz iDataPlex with GPFS
  • 8. © 2013 IBM Corporation Scalability Analysis of Bowtie Protocol Bowtie benchmark comparative performance 187 97 53 36 1.00 1.93 3.53 5.19 0 20 40 60 80 100 120 140 160 180 200 8.0 16.0 32.0 64.0 Number of Nodes ElapsedTime(seconds) 1 10 RelativeSpeedup Bow tie Runtime Bow tie Speedup Linear Scale on 2.6 GHz iDataPlex with GPFS
  • 9. © 2013 IBM Corporation Bowtie 2 Mapping Protocol
  • 10. © 2013 IBM Corporation Performance of Bowtie2 protocol 385 189 119 82 301 196 189 254 129 69 48 0 50 100 150 200 250 300 350 400 450 8 16 32 64 Number of Nodes ElapsedTime(minutes) Bowtie2: 1 process/node, 32 threads/process Bowtie2: 4 process/node, 8 threads/process Bowtie2: 4 process/node, 8 threads/process w/ Splitter on 2.6 GHz iDataPlex with GPFS
  • 11. © 2013 IBM Corporation Bowtie2 benchmark comparative performance 254 129 69 48 1.00 1.97 3.68 5.29 0 50 100 150 200 250 300 8.0 16.0 32.0 64.0 Number of Nodes ElapsedTime(seconds) 1 10 RelativeSpeedup Bow tie2 Runtime Bow tie2 Speedup Linear Scale Scalability Analysis of Bowtie2 Protocol on 2.6 GHz iDataPlex with GPFS
  • 12. © 2013 IBM Corporation BWA Mapping Protocol
  • 13. © 2013 IBM Corporation Performance of BWA protocol 305 162 93 74 179 100 75 75 0 50 100 150 200 250 300 350 8 16 32 64 Number of Nodes ElapsedTime(minutes) BWA: 4 process/node, 8 threads/process w/ Splitter BWA: 8 process/node, e threads/process w/ Splitter4 on 2.6 GHz iDataPlex with GPFS
  • 14. © 2013 IBM Corporation Scalability Analysis of BWA Protocol BWA benchmark comparative performance 179 100 75 75 1.00 1.79 2.39 2.39 0 20 40 60 80 100 120 140 160 180 200 8.0 16.0 32.0 64.0 Number of Nodes ElapsedTime(seconds) 1 10 RelativeSpeedup BWA Runtime BWA Speedup Linear Scale on 2.6 GHz iDataPlex with GPFS
  • 15. © 2013 IBM Corporation Summary of performance of NGS collection Elapsed time for mapping 30x coverage of human genome on 2.6 GHz iDataPlex with GPFS
  • 16. © 2013 IBM Corporation Effect of File System on Performance
  • 17. © 2013 IBM Corporation File System Description 4 x DCS3700 (240 x 2TB, SAS, 7.2K RPM)/vol/xcae1 DDN SFA12k (280 x 3TB, SAS, 7.2K RPM)/gpfs Storage SystemFile System
  • 18. © 2013 IBM Corporation Energy Minimization Test Cases Energy Minimization Protocol with SD Files Energy Minimization Protocol without SD Files
  • 19. © 2013 IBM Corporation Energy Minimization Benchmarks 228227No SD file 629356Write SD file /vol/xcae1/gpfsTest Case * Benchmark was run by using 32 processes on single node on 2.6 GHz iDataPlex with GPFS and NFS Elapsed Time in seconds, lower is better
  • 20. © 2013 IBM Corporation Bowtie2 Benchmarks 437119Bowtie2 /vol/xcae1/gpfsTest Case on 2.6 GHz iDataPlex with GPFS and NFS Elapsed Time in Minutes, lower is better * Benchmark was run by using 32 nodes
  • 21. © 2013 IBM Corporation File Cache Library Improves I/O Performance Without cache library With cache libraryWithout cache libraryWithout cache library With cache libraryWithout cache library Elapsed Time = 1730 min ElapsedTime = 107 min
  • 22. © 2013 IBM Corporation Best Practice
  • 23. © 2013 IBM Corporation IBM Reference Architecture for AEP
  • 24. © 2013 IBM Corporation • Refined / matured for past 13 years • Over 100,000 GPFS licenses worldwide • In academic, commercial and government • Proven scalability for thousands of nodes • Proven capability for greater than 10 PB in single file system • File system performance > 1,500 GB/sec • Amount of archival storage > 500 PB • http://www-03.ibm.com/systems/software/gpfs/ IBM General Parallel File System
  • 25. © 2013 IBM Corporation Q & A