VASP 5.4.1 February 2017 Interface on P100s PCIe 0.00500 - - PowerPoint PPT Presentation

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VASP 5.4.1 February 2017 Interface on P100s PCIe 0.00500 - - PowerPoint PPT Presentation

Dec 03, 2023 264 likes •458 views

VASP 5.4.1 February 2017 Interface on P100s PCIe 0.00500 Interface Running VASP version 5.4.1 0.00450 0.00434 The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] 0.00400 2.5X (Broadwell) CPUs 0.00359 0.00350 2.1X

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SLIDE 1

February 2017

VASP 5.4.1

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SLIDE 2

78

Interface on P100s PCIe

Running VASP version 5.4.1 The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs The green nodes contain Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 PCIe GPUs ➢ 1x P100 PCIe is paired with Single Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell)

Interface between a platinum slab Pt(111) (108 atoms) and liquid water (120 water molecules) (468 ions) 1256 bands 762048 plane waves ALGO = Fast (Davidson + RMM-DIIS)

0.00171 0.00228 0.00308 0.00359 0.00434 0.00000 0.00050 0.00100 0.00150 0.00200 0.00250 0.00300 0.00350 0.00400 0.00450 0.00500 1 Broadwell node 1 node + 1x P100 PCIe per node 1 node + 2x P100 PCIe per node 1 node + 4x P100 PCIe per node 1 node + 8x P100 PCIe per node 1/seconds

Interface

1.3X 1.8X 2.1X 2.5X

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SLIDE 3

79

Interface on P100s SXM2

Running VASP version 5.4.1 The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs The green nodes contain Dual Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 SXM2 GPUs ➢ 1x P100 SXM2 is paired with Single Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell)

Interface between a platinum slab Pt(111) (108 atoms) and liquid water (120 water molecules) (468 ions) 1256 bands 762048 plane waves ALGO = Fast (Davidson + RMM-DIIS)

0.00171 0.00228 0.00270 0.00326 0.00462

0.00000 0.00050 0.00100 0.00150 0.00200 0.00250 0.00300 0.00350 0.00400 0.00450 0.00500 1 Broadwell node 1 node + 1x P100 SXM2 per node 1 node + 2x P100 SXM2 per node 1 node + 4x P100 SXM2 per node 1 node + 8x P100 SXM2 per node 1/seconds

Interface

1.3X 1.6X 1.9X 2.7X

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SLIDE 4

80

Silica IFPEN on P100s PCIe

Running VASP version 5.4.1 The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs The green nodes contain Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 PCIe GPUs ➢ 1x P100 PCIe is paired with Single Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell)

240 ions, cristobalite (high) bulk 720 bands ? plane waves ALGO = Very Fast (RMM-DIIS)

0.00273 0.00380 0.00474 0.00616 0.00674 0.00000 0.00100 0.00200 0.00300 0.00400 0.00500 0.00600 0.00700 0.00800 1 Broadwell node 1 node + 1x P100 PCIe per node 1 node + 2x P100 PCIe per node 1 node + 4x P100 PCIe per node 1 node + 8x P100 PCIe per node 1/seconds

Silica IFPEN

1.4X 1.7X 2.3X 2.5X

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SLIDE 5

81

Silica IFPEN on P100s SXM2

Running VASP version 5.4.1 The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs The green nodes contain Dual Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 SXM2 GPUs ➢ 1x P100 SXM2 is paired with Single Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell)

240 ions, cristobalite (high) bulk 720 bands ? plane waves ALGO = Very Fast (RMM-DIIS)

0.00273 0.00352 0.00475 0.00616 0.00692 0.00000 0.00100 0.00200 0.00300 0.00400 0.00500 0.00600 0.00700 0.00800 1 Broadwell node 1 node + 1x P100 SXM2 per node 1 node + 2x P100 SXM2 per node 1 node + 4x P100 SXM2 per node 1 node + 8x P100 SXM2 per node 1/seconds

Silica IFPEN

1.3X 1.7X 2.3X 2.5X

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SLIDE 6

82

Si-Huge on P100s PCIe

Running VASP version 5.4.1 The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs The green nodes contain Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 PCIe GPUs ➢ 1x P100 PCIe is paired with Single Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell)

512 Si atoms 1282 bands 864000 Plane Waves Algo = Normal (blocked Davidson)

0.00019 0.00034 0.00044 0.00058 0.00074 0.00000 0.00010 0.00020 0.00030 0.00040 0.00050 0.00060 0.00070 0.00080 1 Broadwell node 1 node + 1x P100 PCIe per node 1 node + 2x P100 PCIe per node 1 node + 4x P100 PCIe per node 1 node + 8x P100 PCIe per node 1/seconds

Si-Huge

1.8X 2.3X 3.1X 3.9X

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SLIDE 7

83

Si-Huge on P100s SXM2

Running VASP version 5.4.1 The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs The green nodes contain Dual Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 SXM2 GPUs ➢ 1x P100 SXM2 is paired with Single Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell)

512 Si atoms 1282 bands 864000 Plane Waves Algo = Normal (blocked Davidson)

0.00019 0.00033 0.00040 0.00045 0.00066 0.00000 0.00010 0.00020 0.00030 0.00040 0.00050 0.00060 0.00070 1 Broadwell node 1 node + 1x P100 SXM2 per node 1 node + 2x P100 SXM2 per node 1 node + 4x P100 SXM2 per node 1 node + 8x P100 SXM2 per node 1/seconds

Si-Huge

1.7X 2.1X 2.4X 3.5X

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SLIDE 8

84

SupportedSystems on P100s PCIe

Running VASP version 5.4.1 The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs The green nodes contain Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 PCIe GPUs ➢ 1x P100 PCIe is paired with Single Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell)

267 ions 788 bands 762048 plane waves ALGO = Fast (Davidson + RMM-DIIS)

0.00413 0.00518 0.00651 0.00794 0.00796 0.00000 0.00200 0.00400 0.00600 0.00800 0.01000 1 Broadwell node 1 node + 1x P100 PCIe per node 1 node + 2x P100 PCIe per node 1 node + 4x P100 PCIe per node 1 node + 8x P100 PCIe per node 1/seconds

SupportedSystems

1.3X 1.6X 1.9X 1.9X

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SLIDE 9

85

SupportedSystems on P100s SXM2

Running VASP version 5.4.1 The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs The green nodes contain Dual Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 SXM2 GPUs ➢ 1x P100 SXM2 is paired with Single Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell)

267 ions 788 bands 762048 plane waves ALGO = Fast (Davidson + RMM-DIIS)

0.00413 0.00516 0.00570 0.00692 0.00938 0.00000 0.00100 0.00200 0.00300 0.00400 0.00500 0.00600 0.00700 0.00800 0.00900 0.01000 1 Broadwell node 1 node + 1x P100 SXM2 per node 1 node + 2x P100 SXM2 per node 1 node + 4x P100 SXM2 per node 1 node + 8x P100 SXM2 per node 1/seconds

SupportedSystems

1.2X 1.4X 1.7X 2.3X

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SLIDE 10

86

NiAl-MD on P100s PCIe

Running VASP version 5.4.1 The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs The green nodes contain Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 PCIe GPUs ➢ 1x P100 PCIe is paired with Single Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell)

500 ions 3200 bands 729000 plane waves ALGO = Fast (Davidson + RMM-DIIS)

0.00347 0.00577 0.00731 0.00902 0.00936 0.00000 0.00100 0.00200 0.00300 0.00400 0.00500 0.00600 0.00700 0.00800 0.00900 0.01000 1 Broadwell node 1 node + 1x P100 PCIe per node 1 node + 2x P100 PCIe per node 1 node + 4x P100 PCIe per node 1 node + 8x P100 PCIe per node 1/seconds

NiAl-MD

1.7X 2.1X 2.6X 2.7X

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SLIDE 11

87

NiAl-MD on P100s SXM2

Running VASP version 5.4.1 The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs The green nodes contain Dual Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 SXM2 GPUs ➢ 1x P100 SXM2 is paired with Single Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell)

500 ions 3200 bands 729000 plane waves ALGO = Fast (Davidson + RMM-DIIS)

0.0035 0.0057 0.0074 0.0081 0.0090 0.0000 0.0010 0.0020 0.0030 0.0040 0.0050 0.0060 0.0070 0.0080 0.0090 0.0100 1 Broadwell node 1 node + 1x P100 SXM2 per node 1 node + 2x P100 SXM2 per node 1 node + 4x P100 SXM2 per node 1 node + 8x P100 SXM2 per node 1/seconds

NiAl-MD

1.6X 2.1X 2.3X 2.6X

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SLIDE 12

88

LiZnO on P100s PCIe

Running VASP version 5.4.1 The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs The green nodes contain Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 PCIe GPUs

500 ions 3200 bands 729000 plane waves ALGO = Fast (Davidson + RMM-DIIS)

0.00106 0.00137 0.00153 0.00000 0.00020 0.00040 0.00060 0.00080 0.00100 0.00120 0.00140 0.00160 0.00180 1 Broadwell node 1 node + 2x P100 PCIe per node 1 node + 4x P100 PCIe per node 1/seconds

LiZnO

1.3X 1.4X

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SLIDE 13

89

LiZnO on P100s SXM2

Running VASP version 5.4.1 The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs The green nodes contain Dual Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 SXM2 GPUs ➢ 1x P100 SXM2 is paired with Single Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell)

500 ions 3200 bands 729000 plane waves ALGO = Fast (Davidson + RMM-DIIS)

0.0011 0.0011 0.0013 0.0015 0.0018 0.0000 0.0002 0.0004 0.0006 0.0008 0.0010 0.0012 0.0014 0.0016 0.0018 0.0020 1 Broadwell node 1 node + 1x P100 PCIe per node 1 node + 2x P100 PCIe per node 1 node + 4x P100 PCIe per node 1 node + 8x P100 PCIe per node 1/seconds

LiZnO 1.0X 1.2X 1.4X 1.6X

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SLIDE 14

90

B.hR105 on P100s PCIe

Running VASP version 5.4.1 The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs The green nodes contain Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 PCIe GPUs ➢ 1x P100 PCIe is paired with Single Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell)

105 Boron atoms (β-rhombohedral structure) 216 bands 110592 plane waves Hybrid Functional with blocked Davicson (ALGO=Normal) LHFCALC=.True. (Exact Exchange)

0.00090 0.00223 0.00371 0.00560 0.00702 0.00000 0.00100 0.00200 0.00300 0.00400 0.00500 0.00600 0.00700 0.00800 1 Broadwell node 1 node + 1x P100 PCIe per node 1 node + 2x P100 PCIe per node 1 node + 4x P100 PCIe per node 1 node + 8x P100 PCIe per node 1/seconds

B.hR105

2.5X 4.1X 6.2X 7.8X

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SLIDE 15

91

B.hR105 on P100s SXM2

Running VASP version 5.4.1 The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs The green nodes contain Dual Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 SXM2 GPUs ➢ 1x P100 SXM2 is paired with Single Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell)

105 Boron atoms (β-rhombohedral structure) 216 bands 110592 plane waves Hybrid Functional with blocked Davicson (ALGO=Normal) LHFCALC=.True. (Exact Exchange)

0.0009 0.0024 0.0039 0.0059 0.0078 0.0000 0.0010 0.0020 0.0030 0.0040 0.0050 0.0060 0.0070 0.0080 0.0090 1 Broadwell node 1 node + 1x P100 SXM2 per node 1 node + 2x P100 SXM2 per node 1 node + 4x P100 SXM2 per node 1 node + 8x P100 SXM2 per node 1/secpnds

B.hR105

2.7X 4.3X 6.6X 8.7X

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SLIDE 16

92

B.aP107 on P100s PCIe

Running VASP version 5.4.1 The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs The green nodes contain Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 PCIe GPUs ➢ 1x P100 PCIe is paired with Single Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell)

107 Boron atoms (symmetry broken 107-atom β′ variant) 216 bands 110592 plane waves Hybrid functional calculation (exact exchange) with blocked Davidson. No KPoint parallelization. Hybrid Functional with blocked Davidson (ALGO=Normal) LHFCALC=.True. (Exact Exchange)

0.00003 0.00012 0.00021 0.00031 0.00041 0.00000 0.00005 0.00010 0.00015 0.00020 0.00025 0.00030 0.00035 0.00040 0.00045 1 Broadwell node 1 node + 1x P100 PCIe per node 1 node + 2x P100 PCIe per node 1 node + 4x P100 PCIe per node 1 node + 8x P100 PCIe per node 1/seconds

B.aP107

4.0X 7.0X 10.3X 13.7X

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SLIDE 17

93

B.aP107 on P100s SXM2

Running VASP version 5.4.1 The blue node contains Dual Intel Xeon E5-2699 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs The green nodes contain Dual Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell) CPUs + Tesla P100 SXM2 GPUs ➢ 1x P100 SXM2 is paired with Single Intel Xeon E5-2698 v4@2.2GHz [3.6GHz Turbo] (Broadwell)

107 Boron atoms (symmetry broken 107-atom β′ variant) 216 bands 110592 plane waves Hybrid functional calculation (exact exchange) with blocked Davidson. No KPoint parallelization. Hybrid Functional with blocked Davidson (ALGO=Normal) LHFCALC=.True. (Exact Exchange)

0.00003 0.00011 0.00020 0.00027 0.00044 0.00000 0.00005 0.00010 0.00015 0.00020 0.00025 0.00030 0.00035 0.00040 0.00045 0.00050 1 Broadwell node 1 node + 1x P100 SXM2 per node 1 node + 2x P100 SXM2 per node 1 node + 4x P100 SXM2 per node 1 node + 8x P100 SXM2 per node 1/seconds

B.aP107

3.7X 6.7X 9.0X 14.7X