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AMBER 16 on P100s February 2017 PME-Cellulose_NPT on P100s PCIe 40 - PowerPoint PPT Presentation

Feb 15, 2023 •214 likes •426 views

AMBER 16 on P100s February 2017 PME-Cellulose_NPT on P100s PCIe 40 PME-Cellulose_NPT 35 Running AMBER version 16.3 30.00 30 The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] 25 12.8X ns/day 21.85 (Broadwell) CPUs

  1. AMBER 16 on P100s February 2017

  2. PME-Cellulose_NPT on P100s PCIe 40 PME-Cellulose_NPT 35 Running AMBER version 16.3 30.00 30 The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] 25 12.8X ns/day 21.85 (Broadwell) CPUs 20 9.3X The green nodes contain Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz 15 Turbo] (Broadwell) CPUs + Tesla P100 PCIe (16GB) GPUs 10 1x P100 PCIe is paired with Single ➢ Intel Xeon E5-2699 v4@2.2GHz 5 [3.6GHz Turbo] (Broadwell) 2.35 0 1 Broadwell node 1 node + 1 node + 1x P100 PCIe (16GB) 2x P100 PCIe (16GB) per node per node 38

  3. PME-Cellulose_NPT on P100s SXM2 40 PME-Cellulose_NPT 36.65 35 32.22 15.6X Running AMBER version 16.3 30 13.7X The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] 25 23.37 (Broadwell) CPUs ns/day 20 9.9X The green nodes contain Dual Intel Xeon E5-2698 v4@2.2GHz [3.6GHz 15 Turbo] (Broadwell) CPUs + Tesla P100 SXM2 GPUs 10 1x P100 SXM2 is paired with Single ➢ Intel Xeon E5-2698 v4@2.2GHz 5 [3.6GHz Turbo] (Broadwell) 2.35 0 1 Broadwell node 1 node + 1 node + 1 node + 1x P100 SXM2 2x P100 SXM2 4x P100 SXM2 per node per node per node 39

  4. PME-Cellulose_NVE on P100s PCIe 40 PME-Cellulose_NVE 35 32.55 Running AMBER version 16.3 30 13.2X The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] 25 23.34 (Broadwell) CPUs ns/day 20 9.4X The green nodes contain Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz 15 Turbo] (Broadwell) CPUs + Tesla P100 PCIe (16GB) GPUs 10 1x P100 PCIe is paired with Single ➢ Intel Xeon E5-2699 v4@2.2GHz 5 [3.6GHz Turbo] (Broadwell) 2.47 0 1 Broadwell node 1 node + 1 node + 1x P100 PCIe (16GB) 2x P100 PCIe (16GB) per node per node 40

  5. PME-Cellulose_NVE on P100s SXM2 45 PME-Cellulose_NVE 40.88 40 35.16 Running AMBER version 16.3 35 16.6X The blue node contains Dual Intel Xeon 30 14.2X E5-2699 v4@2.2GHz [3.6GHz Turbo] 24.94 (Broadwell) CPUs 25 ns/day The green nodes contain Dual Intel 20 10.1X Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 15 SXM2 GPUs 10 1x P100 SXM2 is paired with Single ➢ Intel Xeon E5-2698 v4@2.2GHz 5 [3.6GHz Turbo] (Broadwell) 2.47 0 1 Broadwell node 1 node + 1 node + 1 node + 1x P100 SXM2 2x P100 SXM2 4x P100 SXM2 per node per node per node 41

  6. PME-FactorIX_NPT on P100s PCIe 140 132.86 PME-FactorIX_NPT 120 11.6X Running AMBER version 16.3 98.77 100 The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs 80 ns/day 8.6X The green nodes contain Dual Intel 60 Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 PCIe (16GB) GPUs 40 1x P100 PCIe is paired with Single ➢ Intel Xeon E5-2699 v4@2.2GHz 20 11.43 [3.6GHz Turbo] (Broadwell) 0 1 Broadwell node 1 node + 1 node + 1x P100 PCIe (16GB) 2x P100 PCIe (16GB) per node per node 42

  7. PME-FactorIX_NPT on P100s SXM2 180 PME-FactorIX_NPT 159.80 160 14.0X 144.11 Running AMBER version 16.3 140 12.6X The blue node contains Dual Intel Xeon 120 E5-2699 v4@2.2GHz [3.6GHz Turbo] 106.25 (Broadwell) CPUs 100 9.3X ns/day The green nodes contain Dual Intel 80 Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 60 SXM2 GPUs 40 1x P100 SXM2 is paired with Single ➢ Intel Xeon E5-2698 v4@2.2GHz 20 [3.6GHz Turbo] (Broadwell) 11.43 0 1 Broadwell node 1 node + 1 node + 1 node + 1x P100 SXM2 2x P100 SXM2 4x P100 SXM2 per node per node per node 43

  8. PME-FactorIX_NVE on P100s PCIe 160 PME-FactorIX_NVE 145.83 140 12.2X Running AMBER version 16.3 120 105.86 The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] 100 8.8X (Broadwell) CPUs ns/day 80 The green nodes contain Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz 60 Turbo] (Broadwell) CPUs + Tesla P100 PCIe (16GB) GPUs 40 1x P100 PCIe is paired with Single ➢ Intel Xeon E5-2699 v4@2.2GHz 20 11.98 [3.6GHz Turbo] (Broadwell) 0 1 Broadwell node 1 node + 1 node + 1x P100 PCIe (16GB) 2x P100 PCIe (16GB) per node per node 44

  9. PME-FactorIX_NVE on P100s SXM2 200 PME-FactorIX_NVE 178.02 180 159.24 160 14.9X Running AMBER version 16.3 140 13.3X The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] 114.88 120 (Broadwell) CPUs ns/day 100 9.6X The green nodes contain Dual Intel Xeon E5-2698 v4@2.2GHz [3.6GHz 80 Turbo] (Broadwell) CPUs + Tesla P100 SXM2 GPUs 60 1x P100 SXM2 is paired with Single ➢ 40 Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) 20 11.98 0 1 Broadwell node 1 node + 1 node + 1 node + 1x P100 SXM2 2x P100 SXM2 4x P100 SXM2 per node per node per node 45

  10. PME-JAC_NPT on P100s PCIe 350 PME-JAC_NPT 327.69 300 283.60 7.1X Running AMBER version 16.3 250 6.2X The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs 200 ns/day The green nodes contain Dual Intel 150 Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 PCIe (16GB) GPUs 100 1x P100 PCIe is paired with Single ➢ 45.89 Intel Xeon E5-2699 v4@2.2GHz 50 [3.6GHz Turbo] (Broadwell) 0 1 Broadwell node 1 node + 1 node + 1x P100 PCIe (16GB) 2x P100 PCIe (16GB) per node per node 46

  11. PME-JAC_NPT on P100s SXM2 450 PME-JAC_NPT 423.09 400 9.2X 360.64 Running AMBER version 16.3 350 7.9X 310.52 The blue node contains Dual Intel Xeon 300 6.8X E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs 250 ns/day The green nodes contain Dual Intel 200 Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 150 SXM2 GPUs 100 1x P100 SXM2 is paired with Single ➢ Intel Xeon E5-2698 v4@2.2GHz 45.89 50 [3.6GHz Turbo] (Broadwell) 0 1 Broadwell node 1 node + 1 node + 1 node + 1x P100 PCIe 2x P100 PCIe 4x P100 PCIe per node per node per node 47

  12. PME-JAC_NVE on P100s PCIe 400 PME-JAC_NVE 363.79 350 7.6X 308.46 Running AMBER version 16.3 300 The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] 250 6.4X (Broadwell) CPUs ns/day 200 The green nodes contain Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz 150 Turbo] (Broadwell) CPUs + Tesla P100 PCIe (16GB) GPUs 100 1x P100 PCIe is paired with Single ➢ Intel Xeon E5-2699 v4@2.2GHz 47.90 50 [3.6GHz Turbo] (Broadwell) 0 1 Broadwell node 1 node + 1 node + 1x P100 PCIe (16GB) 2x P100 PCIe (16GB) per node per node 48

  13. PME-JAC_NVE on P100s SXM2 500 PME-JAC_NVE 473.10 450 9.9X 402.18 400 Running AMBER version 16.3 8.4X 339.81 350 The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] 300 7.1X (Broadwell) CPUs ns/day 250 The green nodes contain Dual Intel Xeon E5-2698 v4@2.2GHz [3.6GHz 200 Turbo] (Broadwell) CPUs + Tesla P100 SXM2 GPUs 150 1x P100 SXM2 is paired with Single ➢ 100 Intel Xeon E5-2698 v4@2.2GHz 47.90 [3.6GHz Turbo] (Broadwell) 50 0 1 Broadwell node 1 node + 1 node + 1 node + 1x P100 PCIe 2x P100 PCIe 4x P100 PCIe per node per node per node 49

  14. GB-Myoglobin on P100s PCIe 600 GB-Myoglobin 561.94 483.37 500 19.5X Running AMBER version 16.3 The blue node contains Dual Intel Xeon 400 E5-2699 v4@2.2GHz [3.6GHz Turbo] 16.7X (Broadwell) CPUs ns/day 300 The green nodes contain Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 200 PCIe (16GB) GPUs 1x P100 PCIe is paired with Single ➢ 100 Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) 28.86 0 1 Broadwell node 1 node + 1 node + 1x P100 PCIe (16GB) 4x P100 PCIe (16GB) per node per node 50

  15. GB-Myoglobin on P100s SXM2 700 GB-Myoglobin 639.37 600 22.2X 534.28 Running AMBER version 16.3 500 18.5X The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs 400 ns/day The green nodes contain Dual Intel 300 Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 SXM2 GPUs 200 1x P100 SXM2 is paired with Single ➢ Intel Xeon E5-2698 v4@2.2GHz 100 [3.6GHz Turbo] (Broadwell) 28.86 0 1 Broadwell node 1 node + 1 node + 1x P100 PCIe 4x P100 PCIe per node per node 51

  16. GB-Nucleosome on P100s PCIe 50 GB-Nucleosome 45.92 45 114.8X 39.91 40 Running AMBER version 16.3 35 99.8X The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] 30 (Broadwell) CPUs ns/day 25 22.77 The green nodes contain Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz 20 56.9X Turbo] (Broadwell) CPUs + Tesla P100 PCIe (16GB) GPUs 15 11.91 1x P100 PCIe is paired with Single ➢ 10 29.8X Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) 5 0.40 0 1 Broadwell node 1 node + 1 node + 1 node + 1 node + 1x P100 PCIe 2x P100 PCIe 4x P100 PCIe 8x P100 PCIe (16GB) per node (16GB) per node (16GB) per node (16GB) per node 52

  17. GB-Nucleosome on P100s SXM2 60 GB-Nucleosome 48.29 50 46.29 Running AMBER version 16.3 120.7X The blue node contains Dual Intel Xeon 40 E5-2699 v4@2.2GHz [3.6GHz Turbo] 115.7X (Broadwell) CPUs ns/day 30 The green nodes contain Dual Intel 25.53 Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 20 SXM2 GPUs 63.8X 13.36 1x P100 SXM2 is paired with Single ➢ 10 Intel Xeon E5-2698 v4@2.2GHz 33.4X [3.6GHz Turbo] (Broadwell) 0.40 0 1 Broadwell node 1 node + 1 node + 1 node + 1 node + 1x P100 SXM2 2x P100 SXM2 4x P100 SXM2 8x P100 SXM2 per node per node per node per node 53

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