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AMBER 16 on V100s October 2017 PME-Cellulose_NPT on V100s PCIe 50 - PowerPoint PPT Presentation

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AMBER 16 on V100s October 2017 PME-Cellulose_NPT on V100s PCIe 50 47.67 40 24.6X (Untuned on Volta) Running AMBER version 16.8 30 ns/day The blue node contains Dual Intel Xeon E5-2690 v4@2.6GHz [3.5GHz Turbo] (Broadwell) CPUs 20 The

  1. AMBER 16 on V100s October 2017

  2. PME-Cellulose_NPT on V100s PCIe 50 47.67 40 24.6X (Untuned on Volta) Running AMBER version 16.8 30 ns/day The blue node contains Dual Intel Xeon E5-2690 v4@2.6GHz [3.5GHz Turbo] (Broadwell) CPUs 20 The green nodes contain Dual Intel Xeon E5-2690 v4@2.6GHz [3.5GHz Turbo] (Broadwell) CPUs + 10 Tesla V100 PCIe (16GB) GPUs 1.94 0 1 Broadwell node 1 node + 2x V100 PCIe per node (16GB) 13

  3. PME-Cellulose_NPT on V100s SXM2 60 55.52 54.74 50 28.6X 28.2X (Untuned on Volta) 40 Running AMBER version 16.8 ns/day The blue node contains Dual Intel Xeon 30 E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs 20 The green nodes contain Dual Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + 10 Tesla V100 SXM2 (16GB) GPUs 1.94 0 1 Broadwell node 1 node + 1 node + 2x V100 SXM2 4x V100 SXM2 per node (16GB) per node (16GB) 14

  4. PME-Cellulose_NVE on V100s PCIe 60 54.08 50 27.6X (Untuned on Volta) 40 Running AMBER version 16.8 ns/day The blue node contains Dual Intel Xeon 30 E5-2690 v4@2.6GHz [3.5GHz Turbo] (Broadwell) CPUs 20 The green nodes contain Dual Intel Xeon E5-2690 v4@2.6GHz [3.5GHz Turbo] (Broadwell) CPUs + 10 Tesla V100 PCIe (16GB) GPUs 1.96 0 1 Broadwell node 1 node + 2x V100 PCIe per node (16GB) 15

  5. PME-Cellulose_NVE on V100s SXM2 70 65.02 63.04 60 33.2X 50 (Untuned on Volta) 32.2X Running AMBER version 16.8 40 ns/day The blue node contains Dual Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] 30 (Broadwell) CPUs The green nodes contain Dual Intel 20 Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla V100 SXM2 (16GB) GPUs 10 1.96 0 1 Broadwell node 1 node + 1 node + 2x V100 SXM2 4x V100 SXM2 per node (16GB) per node (16GB) 16

  6. PME-FactorIX_NPT on V100s PCIe 250 193.16 200 20.7X (Untuned on Volta) Running AMBER version 16.8 150 ns/day The blue node contains Dual Intel Xeon E5-2690 v4@2.6GHz [3.5GHz Turbo] (Broadwell) CPUs 100 The green nodes contain Dual Intel Xeon E5-2690 v4@2.6GHz [3.5GHz Turbo] (Broadwell) CPUs + 50 Tesla V100 PCIe (16GB) GPUs 9.33 0 1 Broadwell node 1 node + 2x V100 PCIe per node (16GB) 17

  7. PME-FactorIX_NPT on V100s SXM2 250 224.23 217.95 200 24.0X 23.4X (Untuned on Volta) Running AMBER version 16.8 150 ns/day The blue node contains Dual Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs 100 The green nodes contain Dual Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + 50 Tesla V100 SXM2 (16GB) GPUs 9.33 0 1 Broadwell node 1 node + 1 node + 2x V100 SXM2 4x V100 SXM2 per node (16GB) per node (16GB) 18

  8. PME-FactorIX_NVE on V100s PCIe 250 217.95 200 22.7X (Untuned on Volta) Running AMBER version 16.8 150 ns/day The blue node contains Dual Intel Xeon E5-2690 v4@2.6GHz [3.5GHz Turbo] (Broadwell) CPUs 100 The green nodes contain Dual Intel Xeon E5-2690 v4@2.6GHz [3.5GHz Turbo] (Broadwell) CPUs + 50 Tesla V100 PCIe (16GB) GPUs 9.61 0 1 Broadwell node 1 node + 2x V100 PCIe per node (16GB) 19

  9. PME-FactorIX_NVE on V100s SXM2 300 261.19 249.63 250 27.2X (Untuned on Volta) 200 Running AMBER version 16.8 26.0X ns/day The blue node contains Dual Intel Xeon 150 E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs 100 The green nodes contain Dual Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + 50 Tesla V100 SXM2 (16GB) GPUs 9.61 0 1 Broadwell node 1 node + 1 node + 2x V100 SXM2 4x V100 SXM2 per node (16GB) per node (16GB) 20

  10. PME-JAC_NPT on V100s PCIe 500 439.87 400 12.8X (Untuned on Volta) Running AMBER version 16.8 300 ns/day The blue node contains Dual Intel Xeon E5-2690 v4@2.6GHz [3.5GHz Turbo] (Broadwell) CPUs 200 The green nodes contain Dual Intel Xeon E5-2690 v4@2.6GHz [3.5GHz Turbo] (Broadwell) CPUs + 100 Tesla V100 PCIe (16GB) GPUs 34.35 0 1 Broadwell node 1 node + 2x V100 PCIe per node (16GB) 21

  11. PME-JAC_NPT on V100s SXM2 600 515.36 481.75 500 15.0X (Untuned on Volta) 400 Running AMBER version 16.8 14.0X ns/day The blue node contains Dual Intel Xeon 300 E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs 200 The green nodes contain Dual Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + 100 Tesla V100 SXM2 (16GB) GPUs 34.35 0 1 Broadwell node 1 node + 1 node + 2x V100 SXM2 4x V100 SXM2 per node (16GB) per node (16GB) 22

  12. PME-JAC_NVE on V100s PCIe 600 490.77 500 13.4X (Untuned on Volta) 400 Running AMBER version 16.8 ns/day The blue node contains Dual Intel Xeon 300 E5-2690 v4@2.6GHz [3.5GHz Turbo] (Broadwell) CPUs 200 The green nodes contain Dual Intel Xeon E5-2690 v4@2.6GHz [3.5GHz Turbo] (Broadwell) CPUs + 100 Tesla V100 PCIe (16GB) GPUs 36.53 0 1 Broadwell node 1 node + 2x V100 PCIe per node (16GB) 23

  13. PME-JAC_NVE on V100s SXM2 700 583.33 600 539.78 500 (Untuned on Volta) 16.0X Running AMBER version 16.8 400 ns/day 14.8X The blue node contains Dual Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] 300 (Broadwell) CPUs The green nodes contain Dual Intel 200 Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla V100 SXM2 (16GB) GPUs 100 36.53 0 1 Broadwell node 1 node + 1 node + 2x V100 SXM2 4x V100 SXM2 per node (16GB) per node (16GB) 24

  14. PME-JAC_NPT_4fs on V100s PCIe 900 863.80 750 13.1X (Untuned on Volta) 600 Running AMBER version 16.8 ns/day The blue node contains Dual Intel Xeon 450 E5-2690 v4@2.6GHz [3.5GHz Turbo] (Broadwell) CPUs 300 The green nodes contain Dual Intel Xeon E5-2690 v4@2.6GHz [3.5GHz Turbo] (Broadwell) CPUs + 150 Tesla V100 PCIe (16GB) GPUs 65.74 0 1 Broadwell node 1 node + 2x V100 PCIe per node (16GB) 25

  15. PME-JAC_NPT_4fs on V100s SXM2 1200 1006.32 1000 946.57 15.3X (Untuned on Volta) 800 Running AMBER version 16.8 14.4X ns/day The blue node contains Dual Intel Xeon 600 E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs 400 The green nodes contain Dual Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + 200 Tesla V100 SXM2 (16GB) GPUs 65.74 0 1 Broadwell node 1 node + 1 node + 2x V100 SXM2 4x V100 SXM2 per node (16GB) per node (16GB) 26

  16. PME-JAC_NVE_4fs on V100s PCIe 1050 940.32 900 750 26.0X (Untuned on Volta) Running AMBER version 16.8 600 ns/day The blue node contains Dual Intel Xeon E5-2690 v4@2.6GHz [3.5GHz Turbo] 450 (Broadwell) CPUs The green nodes contain Dual Intel 300 Xeon E5-2690 v4@2.6GHz [3.5GHz Turbo] (Broadwell) CPUs + Tesla V100 PCIe (16GB) GPUs 150 67.10 0 1 Broadwell node 1 node + 2x V100 PCIe per node (16GB) 27

  17. PME-JAC_NVE_4fs on V100s SXM2 1200 1123.40 1027.44 1000 16.7X (Untuned on Volta) 800 Running AMBER version 16.8 15.3X ns/day The blue node contains Dual Intel Xeon 600 E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs 400 The green nodes contain Dual Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + 200 Tesla V100 SXM2 (16GB) GPUs 67.10 0 1 Broadwell node 1 node + 1 node + 2x V100 SXM2 4x V100 SXM2 per node (16GB) per node (16GB) 28

  18. PME-STMV_NPT_4fs on V100s PCIe 35 33.21 30 31.3X 25 (Untuned on Volta) Running AMBER version 16.8 20 ns/day The blue node contains Dual Intel Xeon E5-2690 v4@2.6GHz [3.5GHz Turbo] 15 (Broadwell) CPUs The green nodes contain Dual Intel 10 Xeon E5-2690 v4@2.6GHz [3.5GHz Turbo] (Broadwell) CPUs + Tesla V100 PCIe (16GB) GPUs 5 1.06 0 1 Broadwell node 1 node + 2x V100 PCIe per node (16GB) 29

  19. PME-STMV_NPT_4fs on V100s SXM2 40 37.24 35 30 35.1X (Untuned on Volta) Running AMBER version 16.8 25 ns/day The blue node contains Dual Intel Xeon 20 E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs 15 The green nodes contain Dual Intel Xeon E5-2698 v4@2.2GHz [3.6GHz 10 Turbo] (Broadwell) CPUs + Tesla V100 SXM2 (16GB) GPUs 5 1.06 0 1 Broadwell node 1 node + 2x V100 SXM2 per node (16GB) 30

  20. GB-Myoglobin on V100s PCIe 750 699.21 600 31.4X (Untuned on Volta) Running AMBER version 16.8 450 ns/day The blue node contains Dual Intel Xeon E5-2690 v4@2.6GHz [3.5GHz Turbo] (Broadwell) CPUs 300 The green nodes contain Dual Intel Xeon E5-2690 v4@2.6GHz [3.5GHz Turbo] (Broadwell) CPUs + 150 Tesla V100 PCIe (16GB) GPUs 22.30 0 1 Broadwell node 1 node + 2x V100 PCIe per node (16GB) 31

  21. GB-Myoglobin on V100s SXM2 800 750.76 700 33.7X 600 (Untuned on Volta) Running AMBER version 16.8 500 ns/day The blue node contains Dual Intel Xeon 400 E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs 300 The green nodes contain Dual Intel Xeon E5-2698 v4@2.2GHz [3.6GHz 200 Turbo] (Broadwell) CPUs + Tesla V100 SXM2 (16GB) GPUs 100 22.30 0 1 Broadwell node 1 node + 2x V100 SXM2 per node (16GB) 32

  22. GB-Nucleosome on V100s PCIe 85 78.39 68 252.9X (Untuned on Volta) Running AMBER version 16.8 49.14 51 ns/day The blue node contains Dual Intel Xeon 158.5X E5-2690 v4@2.6GHz [3.5GHz Turbo] (Broadwell) CPUs 34 The green nodes contain Dual Intel Xeon E5-2690 v4@2.6GHz [3.5GHz Turbo] (Broadwell) CPUs + 17 Tesla V100 PCIe (16GB) GPUs 0.31 0 1 Broadwell node 1 node + 1 node + 2x V100 PCIe 4x V100 PCIe per node (16GB) per node (16GB) 33

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