QMCPACK Benchmark - OpenBenchmarking.org

QMCPACK is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code making use of MPI for this benchmark of the H20 example code. QMCPACK is an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids. QMCPACK is supported by the U.S. Department of Energy.

To run this test with the Phoronix Test Suite, the basic command is: phoronix-test-suite benchmark qmcpack.

Revision History

pts/qmcpack-1.2.1 [View Source] Mon, 18 Jan 2021 10:34:07 GMT
Drop Helium input now that H20 is running well from prior updates.

pts/qmcpack-1.2.0 [View Source] Mon, 18 Jan 2021 10:16:15 GMT
Force OMP_NUM_THREADS=1.

pts/qmcpack-1.1.0 [View Source] Mon, 18 Jan 2021 08:47:07 GMT
Update against QMCPACK 3.10 upstream, expose multiple models.

pts/qmcpack-1.0.3 [View Source] Sat, 19 Oct 2019 20:43:06 GMT
Add --allow-run-as-root

pts/qmcpack-1.0.2 [View Source] Fri, 30 Aug 2019 10:45:54 GMT
Add lapack-development as possible external dependency.

pts/qmcpack-1.0.1 [View Source] Fri, 30 Aug 2019 10:39:41 GMT
Update tags.

pts/qmcpack-1.0.0 [View Source] Wed, 28 Aug 2019 14:51:27 GMT
Initial commit of QMCPACK.

Performance Metrics

QMCPACK 3.10

Input: simple-H2O

OpenBenchmarking.org metrics for this test profile configuration based on 285 public results since 18 January 2021 with the latest data as of 5 March 2021.

Below is an overview of the generalized performance for components where there is sufficient statistically significant data based upon user-uploaded results. It is important to keep in mind particularly in the Linux/open-source space there can be vastly different OS configurations, with this overview intended to offer just general guidance as to the performance expectations.

Component

Percentile Rank

# Matching Public Results

Total Execution Time - Seconds (Average)

AMD Ryzen 5 5600X 6-Core

100th

AMD Ryzen 7 5800X 8-Core

98th

21 ^{+/- 1}

AMD Ryzen 9 5950X 16-Core

96th

Intel Core i9-10900K

94th

AMD Ryzen 7 3800XT 8-Core

92nd

Intel Core i7-7700K

90th

Intel Core i7-7740K

90th

Intel Core i5-10600K

88th

AMD Ryzen 5 3600XT 6-Core

88th

AMD Ryzen 9 3900XT 12-Core

85th

Intel Core i7-8086K

85th

Intel Core i9-9900KS

84th

AMD Ryzen Threadripper 3970X 32-Core

81st

Intel Core i7-8700K

79th

Intel Core i9-9900K

77th

AMD EPYC 7F52 16-Core

77th

AMD Ryzen 9 3950X 16-Core

76th

27 ^{+/- 1}

Mid-Tier

75th

> 27

Intel Core i3-10100

75th

AMD Ryzen Threadripper 3960X 24-Core

75th

27 ^{+/- 1}

Intel Xeon E3-1275 v6

73rd

73rd

72nd

69th

67th

67th

2 x AMD EPYC 7F72 24-Core

65th

29 ^{+/- 1}

Intel Core i5-8400

64th

AMD Ryzen 5 4500U

63rd

AMD Ryzen 7 1800X Eight-Core

62nd

AMD Ryzen Threadripper 2950X 16-Core

61st

Intel Xeon E3-1280 v5

61st

Intel Xeon E3-1245 v5

58th

Intel Core i3-8100

58th

AMD Ryzen 3 1300X

56th

AMD Ryzen 3 2200G

55th

Ampere Altra ARMv8 Neoverse-N1 160-Core

54th

Intel Core i5-6500

53rd

AMD Ryzen 7 2700 Eight-Core

53rd

34 ^{+/- 1}

Intel Xeon E3-1260L v5

51st

Median

50th

Intel Core i7-5775C

49th

AMD Ryzen 7 1700 Eight-Core

48th

Intel Core i5-4670

47th

AMD Ryzen Threadripper 2990WX 32-Core

45th

37 ^{+/- 1}

Intel Xeon E3-1270 v5

43rd

Intel Xeon E5-1680 v3

42nd

Intel Xeon E-2278GEL

40th

Intel Xeon E3-1240 v5

37th

Intel Core i3-4130

37th

AMD Ryzen Threadripper 2970WX 24-Core

36th

39 ^{+/- 1}

Intel Core i9-7980XE

36th

39 ^{+/- 1}

Intel Core i7-5600U

33rd

Intel Core i7-3770K

31st

2 x Intel Xeon Platinum 8280

30th

43 ^{+/- 3}

AMD EPYC 7551 32-Core

28th

Intel Core i7-4790K

27th

45 ^{+/- 1}

Intel Core i7-4770K

26th

45 ^{+/- 2}

Intel Core i7-10700T

26th

Low-Tier

25th

> 45

AMD EPYC 7601 32-Core

23rd

46 ^{+/- 3}

Intel Core i9-10885H

22nd

Intel Core i7-1065G7

22nd

46 ^{+/- 2}

2 x AMD EPYC 7601 32-Core

21st

46 ^{+/- 4}

AMD Ryzen Threadripper 3990X 64-Core

19th

47 ^{+/- 2}

2 x Intel Xeon Gold 5220R

18th

Intel Xeon Silver 4216

18th

47 ^{+/- 1}

Intel Core i7-6800K

15th

49 ^{+/- 1}

Intel Core i5-3470

12th

Intel Xeon E5-2687W v3

12th

Intel Core i7-4960X

11th

53 ^{+/- 1}

Intel Xeon Gold 6226R

10th

56 ^{+/- 1}

Intel Core i9-10980XE

8th

2 x AMD EPYC 7742 64-Core

5th

Intel Xeon E5-2609 v4

4th

73 ^{+/- 1}

Ampere eMAG ARMv8 32-Core

4th

ARMv8 Cortex-A72 4-Core

2nd

101

Based on OpenBenchmarking.org data, the selected test / test configuration (QMCPACK 3.10 - Input: simple-H2O) has an average run-time of 3 minutes. By default this test profile is set to run at least 3 times but may increase if the standard deviation exceeds pre-defined defaults or other calculations deem additional runs necessary for greater statistical accuracy of the result.

Based on public OpenBenchmarking.org results, the selected test / test configuration has an average standard deviation of 1.1%.

Does It Scale Well With Increasing Cores?

No, based on the automated analysis of the collected public benchmark data, this test / test settings does not generally scale well with increasing CPU core counts. Data based on publicly available results for this test / test settings, separated by vendor, result divided by the reference CPU clock speed, grouped by matching physical CPU core count, and normalized against the smallest core count tested from each vendor for each CPU having a sufficient number of test samples and statistically significant data.

mpi_benchmark 1 System - 20 Benchmark Results	2 x Intel Xeon E5645 - ASUS Z8P - Intel 5520 I Ubuntu 20.04 - 5.8.0-44-generic - KDE Frameworks 5.68.0
3770K 2021 3 Systems - 108 Benchmark Results	Intel Core i7-3770K - ECS Z77H2-A2X v1.0 - Intel Xeon E3-1200 v2 Ubuntu 20.04 - 5.4.0-58-generic - GNOME Shell 3.36.4
Linux 5.12 Scheduler Featured Kernel Comparison	5.11.0-051100-generic - 5.11.0-sched
core-i7-8086k-2021 5 Systems - 131 Benchmark Results	Intel Core i7-8086K - ASUS PRIME Z370-A - Intel 8th Gen Core Ubuntu 20.04 - 5.9.0-050900rc8daily20201009-generic - GNOME Shell 3.36.4
haswell-2021 4 Systems - 59 Benchmark Results	Intel Core i3-4130 - Intel DH87RL - Intel 4th Gen Core DRAM Ubuntu 19.10 - 5.5.0-rc2-patched - GNOME Shell 3.34.1
Linux 5.12 Scheduler Featured Kernel Comparison	5.11.0-051100-generic - 5.11.0-sched
Xeon E 8 Systems - 84 Benchmark Results	Intel Xeon E-2288G - Compulab SBC-ATCFL v1.2 - Intel Cannon Lake PCH Ubuntu 20.10 - 5.8.0-41-generic - GNOME Shell 3.38.2
7980XE Feb 2921 5 Systems - 89 Benchmark Results	Intel Core i9-7980XE - ASUS PRIME X299-A - Intel Sky Lake-E DMI3 Registers Ubuntu 20.10 - 5.8.0-36-generic - GNOME Shell 3.38.1
core-i9-7960x-feb-2021 2 Systems - 65 Benchmark Results	Intel Core i9-7960X - MSI X299 SLI PLUS - Intel Sky Lake-E DMI3 Registers Ubuntu 20.04 - 5.4.0-60-generic - GNOME Shell 3.36.4
9900KS Feb 2021 3 Systems - 84 Benchmark Results	Intel Core i9-9900KS - ASUS PRIME Z390-A - Intel Cannon Lake PCH Ubuntu 20.04 - 5.9.0-050900rc8daily20201005-generic - GNOME Shell 3.36.2
ivy 2021 3 Systems - 69 Benchmark Results	Intel Core i5-3470 - ECS H61H2-I3 v1.0 - Intel Xeon E3-1200 v2 Ubuntu 19.10 - 5.9.0-050900rc8daily20201010-generic - GNOME Shell 3.34.3
9900K Feb 3 Systems - 85 Benchmark Results	Intel Core i9-9900K - ASRock Z390M Pro4 - Intel Cannon Lake PCH Ubuntu 20.04 - 5.9.0-050900rc1daily20200819-generic - GNOME Shell 3.36.4

Xeon E 8 Systems - 84 Benchmark Results	Intel Xeon E-2288G - Compulab SBC-ATCFL v1.2 - Intel Cannon Lake PCH Ubuntu 20.10 - 5.8.0-26-generic - GNOME Shell 3.38.1
7980XE Feb 2921 5 Systems - 89 Benchmark Results	Intel Core i9-7980XE - ASUS PRIME X299-A - Intel Sky Lake-E DMI3 Registers Ubuntu 20.10 - 5.8.0-36-generic - GNOME Shell 3.38.1
Linux 5.12 Scheduler Featured Kernel Comparison	AMD Ryzen 9 5950X 16-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship Ubuntu 20.10 - 5.11.0-sched - GNOME Shell 3.38.2
2200g-ior-onnx 4 Systems - 17 Benchmark Results	AMD Ryzen 3 2200G - ASUS PRIME B350M-E - AMD Raven Ubuntu 20.10 - 5.8.0-38-generic - GNOME Shell 3.38.1
xeon-970-evo-plus 4 Systems - 14 Benchmark Results	Intel Xeon E3-1275 v6 - ASUS P10S-M WS - Intel Xeon E3-1200 v6 Ubuntu 20.04 - 5.9.0-050900rc8daily20201007-generic - X Server 1.20.8
samsung-850-ssd 4 Systems - 14 Benchmark Results	Intel Core i7-7700K - MSI Z270-A PRO - Intel Xeon E3-1200 v6 Ubuntu 20.04 - 5.9.0-050900rc8daily20201011-generic - X Server 1.20.8
3770K 2021 3 Systems - 108 Benchmark Results	Intel Core i7-3770K - ECS Z77H2-A2X v1.0 - Intel Xeon E3-1200 v2 Ubuntu 20.04 - 5.4.0-58-generic - GNOME Shell 3.36.4
Ryzen 5 3600XT 2021 AMD 4 Systems - 62 Benchmark Results	AMD Ryzen 5 3600XT 6-Core - MSI X470 GAMING M7 AC - AMD Starship Ubuntu 20.10 - 5.8.0-33-generic - GNOME Shell 3.38.1
5775C Broadwell 2021 3 Systems - 37 Benchmark Results	Intel Core i7-5775C - MSI Z97-G45 GAMING - Intel Broadwell-U DMI Ubuntu 18.10 - 5.0.0-999-generic - GNOME Shell 3.30.2
9900K Feb 3 Systems - 85 Benchmark Results	Intel Core i9-9900K - ASRock Z390M Pro4 - Intel Cannon Lake PCH Ubuntu 20.04 - 5.9.0-050900rc1daily20200819-generic - GNOME Shell 3.36.4
5600X Week 4 Systems - 48 Benchmark Results	AMD Ryzen 5 5600X 6-Core - ASUS TUF GAMING B550M-PLUS - AMD Starship Ubuntu 20.10 - 5.10.4-051004-generic - GNOME Shell 3.38.1
core-i9-7960x-feb-2021 2 Systems - 65 Benchmark Results	Intel Core i9-7960X - MSI X299 SLI PLUS - Intel Sky Lake-E DMI3 Registers Ubuntu 20.04 - 5.4.0-60-generic - GNOME Shell 3.36.4

QMCPACK

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Suites Using This Test

Performance Metrics

QMCPACK 3.10

Input: simple-H2O

Does It Scale Well With Increasing Cores?

Recent Test Results

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