CP2K Molecular Dynamics

CP2K is an open-source molecular dynamics software package focused on quantum chemistry and solid-state physics.

To run this test with the Phoronix Test Suite, the basic command is: phoronix-test-suite benchmark cp2k.

Project Site

cp2k.org

Test Created

15 June 2019

Last Updated

9 April 2021

Test Maintainer

Michael Larabel

Test Type

Processor

Average Install Time

11 Seconds

Average Run Time

19 Minutes, 22 Seconds

Test Dependencies

OpenMPI

Accolades

10k+ Downloads

Supported Platforms

Supported Architectures

x86_64

* Uploading of benchmark result data to OpenBenchmarking.org is always optional (opt-in) via the Phoronix Test Suite for users wishing to share their results publicly.
** Data based on those opting to upload their test results to OpenBenchmarking.org and users enabling the opt-in anonymous statistics reporting while running benchmarks from an Internet-connected platform.
*** Test profile page view reporting began March 2021.
Data current as of 21 September 2021.

Revision History

pts/cp2k-1.2.0 [View Source] Fri, 09 Apr 2021 08:46:34 GMT
Update OMP handling, prep for allowing multiple input options.

pts/cp2k-1.1.0 [View Source] Sun, 10 Jan 2021 16:08:21 GMT
Update against upstream cp2k 8.1.

pts/cp2k-1.0.0 [View Source] Sat, 15 Jun 2019 10:14:18 GMT
Initial commit of P2K molecular dynamics software package.

Suites Using This Test

Server CPU Tests

Molecular Dynamics

Scientific Computing

HPC - High Performance Computing

Performance Metrics

Analyze Test Configuration:

CP2K Molecular Dynamics 8.1

Input: Fayalite-FIST

OpenBenchmarking.org metrics for this test profile configuration based on 91 public results since 9 April 2021 with the latest data as of 14 July 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

# Compatible Public Results

Seconds (Average)

AMD Ryzen 3 3300X 4-Core

96th

826 ^{+/- 4}

Intel Core i9-11900K

91st

846 ^{+/- 2}

AMD Ryzen 9 5950X 16-Core

88th

850 ^{+/- 6}

AMD Ryzen 7 3800XT 8-Core

85th

898 ^{+/- 1}

Intel Core i9-10900K

80th

939 ^{+/- 6}

Mid-Tier

75th

> 951

AMD Ryzen 7 3700X 8-Core

75th

952 ^{+/- 6}

Intel Core i3-10100

70th

998 ^{+/- 50}

Intel Core i7-8086K

70th

1010 ^{+/- 27}

Intel Xeon E3-1275 v6

68th

1032 ^{+/- 4}

AMD EPYC 72F3 8-Core

60th

1125 ^{+/- 12}

Intel Core i5-7600K

55th

1130 ^{+/- 4}

Intel Xeon E-2288G

52nd

1138 ^{+/- 7}

Median

50th

1144

AMD Ryzen Threadripper 3960X 24-Core

49th

1145 ^{+/- 8}

Intel Core i5-9400F

44th

1162 ^{+/- 13}

Intel Xeon E3-1245 v5

43rd

1197 ^{+/- 60}

AMD EPYC 7313 16-Core

39th

1215 ^{+/- 9}

AMD EPYC 7F32 8-Core

33rd

1232

Intel Core i7-6800K

27th

1341 ^{+/- 6}

Low-Tier

25th

> 1346

AMD Ryzen 7 1700 Eight-Core

24th

1358 ^{+/- 11}

AMD Ryzen Threadripper 2950X 16-Core

18th

1396 ^{+/- 17}

AMD Ryzen Threadripper 2990WX 32-Core

13th

1557 ^{+/- 3}

AMD Ryzen Threadripper 2970WX 24-Core

8th

1632 ^{+/- 14}

AMD EPYC 7551 32-Core

3rd

1726 ^{+/- 9}

Based on OpenBenchmarking.org data, the selected test / test configuration (CP2K Molecular Dynamics 8.1 - Input: Fayalite-FIST) has an average run-time of 20 minutes. By default this test profile is set to run at least 1 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.

Notable Instruction Set Usage

Notable instruction set extensions supported by this test, based on an automatic analysis by the Phoronix Test Suite / OpenBenchmarking.org analytics engine.

Instruction Set

Support

Instructions Detected

SSE2 (SSE2)

Used by default on supported hardware.

CVTSI2SD MULSD ADDSD SUBSD MOVDQU COMISD MOVDQA DIVSD MOVAPD UCOMISD ANDPD MAXSD SQRTSD ORPD XORPD CVTTSD2SI MINSD CMPLESD ANDNPD CMPLTSD CMPNLTSD CMPNLESD CVTSS2SD CVTSD2SS MOVD MOVUPD MULPD ADDPD PSRLDQ MOVHPD MOVLPD UNPCKLPD SUBPD MOVMSKPD PUNPCKLQDQ CVTPS2PD CVTPD2PS PADDQ PSHUFD PSLLDQ MOVNTI MOVNTDQ

SSE3 (SSE3)

Used by default on supported hardware.

LDDQU

SSSE3 (SSSE3)

Used by default on supported hardware.

PSHUFB PALIGNR

SSE 4.2 (SSE4_2)

Used by default on supported hardware.
Found on Intel processors since at least 2010.
Found on AMD processors since Bulldozer (2011).

PCMPISTRI PCMPESTRI POPCNT

Advanced Vector Extensions (AVX)

Used by default on supported hardware.
Found on Intel processors since Sandy Bridge (2011).
Found on AMD processors since Bulldozer (2011).

VINSERTF128 VPERM2F128 VZEROUPPER VEXTRACTF128 VPERMILPS VPERMILPD VBROADCASTSD VBROADCASTSS

FMA (FMA)

Used by default on supported hardware.
Found on Intel processors since Haswell (2013).
Found on AMD processors since Bulldozer (2011).

VFMADD132SS VFMADD231SS VFMADD231PS VFMADD132PS VFMADD213SS VFMADD132SD VFMADD231SD VFMADD231PD VFMADD132PD VFMADD213SD VFMSUB231SS VFNMADD132SS VFNMADD132PS VFNMADD231SS VFMSUB231PS VFNMADD231PS VFMSUB231SD VFNMADD231PD VFNMADD132SD VFMSUB231PD VFNMADD231SD

Last automated analysis: 30 January 2021

AMD EPYC 72F3 Performance Benchmarks 3 Systems - 240 Benchmark Results	2 x AMD EPYC 7543 32-Core - HPE ProLiant DL385 Gen10 Plus v2 - AMD Starship RedHatEnterpriseServer 7.9 - 3.10.0-1160.31.1.el7.x86_64 - GNOME Shell 3.28.3
AMD EPYC 72F3 Performance Benchmarks 3 Systems - 240 Benchmark Results	AMD EPYC 7F32 8-Core - Supermicro H12SSL-i v1.01 - AMD Starship Ubuntu 21.04 - 5.11.0-16-generic - GNOME Shell 3.38.4
hp-dl380p-gen8-2x2690v1-256gb-10600r 3 Systems - 173 Benchmark Results	2 x Intel Xeon E5-2690 0 - HP ProLiant DL380p Gen8 - Intel Xeon E5 Ubuntu 18.04 - 5.4.0-65-generic - X Server 1.20.8
hp-dl380p-gen8-2x2690v1-256gb-10600r 2 Systems - 173 Benchmark Results	2 x Intel Xeon E5-2690 0 - HP ProLiant DL380p Gen8 - Intel Xeon E5 Ubuntu 18.04 - 5.4.0-65-generic - X Server 1.20.8
hp-dl380p-gen8-2x2690v1-256gb-10600r 1 System - 173 Benchmark Results	2 x Intel Xeon E5-2690 0 - HP ProLiant DL380p Gen8 - Intel Xeon E5 Ubuntu 18.04 - 5.4.0-65-generic - X Server 1.20.8
Debian 10 Benchmarks 1 System - 2 Benchmark Results	AMD EPYC 7313 16-Core - Supermicro H12SSL-i v1.01 - AMD Starship Debian 10 - 4.19.0-17-amd64 - GCC 8.3.0 + Open64 PARSE ERROR
AMD EPYC 7313 16-Core Benchmarks 1 System - 4 Benchmark Results	AMD EPYC 7313 16-Core - Supermicro H12SSL-i v1.01 - AMD Starship Debian 10 - 4.19.0-17-amd64 - GCC 8.3.0 + Open64 PARSE ERROR
Debian 10 Performance 1 System - 3 Benchmark Results	AMD EPYC 7313 16-Core - Supermicro H12SSL-i v1.01 - AMD Starship Debian 10 - 4.19.0-17-amd64 - GCC 8.3.0 + Open64 PARSE ERROR
Debian 10 Benchmarks 1 System - 12 Benchmark Results	AMD EPYC 7313 16-Core - Supermicro H12SSL-i v1.01 - AMD Starship Debian 10 - 4.19.0-17-amd64 - GCC 8.3.0 + Open64 PARSE ERROR
4.19.0-17-amd64 + Debian 10 Tests 1 System - 6 Benchmark Results	AMD EPYC 7313 16-Core - Supermicro H12SSL-i v1.01 - AMD Starship Debian 10 - 4.19.0-17-amd64 - GCC 8.3.0 + Open64 PARSE ERROR
Debian 10 Performance 1 System - 2 Benchmark Results	AMD EPYC 7313 16-Core - Supermicro H12SSL-i v1.01 - AMD Starship Debian 10 - 4.19.0-17-amd64 - GCC 8.3.0 + Open64 PARSE ERROR
AMD EPYC 7313 16-Core Performance 1 System - 2 Benchmark Results	AMD EPYC 7313 16-Core - Supermicro H12SSL-i v1.01 - AMD Starship Debian 10 - 4.19.0-17-amd64 - GCC 8.3.0 + Open64 PARSE ERROR
1275 june 4 Systems - 172 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
1245 2021 3 Systems - 200 Benchmark Results	Intel Xeon E3-1245 v5 - MSI C236A WORKSTATION - Intel Xeon E3-1200 v5 Ubuntu 20.04 - 5.9.0-050900rc7daily20201003-generic - GNOME Shell 3.36.4
2021-05-30-0959 1 System - 1 Benchmark Result	2 x Intel Xeon E5-2630 0 - Supermicro X9DR3-F - Intel Xeon E5 Ubuntu 20.04 - 5.8.0-41-generic - X Server 1.20.9

AMD EPYC 72F3 Performance Benchmarks Featured Processor Comparison	AMD EPYC 7F32 8-Core - Supermicro H12SSL-i v1.01 - AMD Starship Ubuntu 21.04 - 5.11.0-16-generic - GNOME Shell 3.38.4
3800XT April 3 Systems - 40 Benchmark Results	AMD Ryzen 7 3800XT 8-Core - MSI X370 XPOWER GAMING TITANIUM - AMD Starship Debian 10 - 4.19.0-16-amd64 - X Server 1.20.4
10900k-april 5 Systems - 16 Benchmark Results	Intel Core i9-10900K - Gigabyte Z490 AORUS MASTER - Intel Comet Lake PCH Ubuntu 20.04 - 5.9.0-050900daily20201012-generic - GNOME Shell 3.36.4
1275 june 4 Systems - 172 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
TR 2970WX sun 4 Systems - 49 Benchmark Results	AMD Ryzen Threadripper 2970WX 24-Core - Gigabyte X399 AORUS Gaming 7 - AMD 17h Ubuntu 20.04 - 5.9.0-050900rc6daily20200926-generic - GNOME Shell 3.36.4
Ubuntu 21.04 EPYC 2 Systems - 434 Benchmark Results	AMD EPYC 72F3 8-Core - Supermicro H12SSL-i v1.01 - AMD Starship Ubuntu 21.04 - 5.11.0-16-generic - GNOME Shell 3.38.4
3700X Mayt 3 Systems - 78 Benchmark Results	AMD Ryzen 7 3700X 8-Core - Gigabyte A320M-S2H-CF - AMD Starship Ubuntu 20.04 - 5.8.1-050801-generic - GNOME Shell 3.36.4
6800K May 3 Systems - 167 Benchmark Results	Intel Core i7-6800K - MSI X99A WORKSTATION - Intel Xeon E7 v4 Ubuntu 20.10 - 5.8.0-41-generic - GNOME Shell 3.38.1
xeon-platinum-8380-2p-smoke-run 8 Systems - 188 Benchmark Results	2 x Intel Xeon Platinum 8380 - Intel M50CYP2SB2U - Intel Device 0998 Ubuntu 20.04 - 5.11.0-051100-generic - GNOME Shell 3.36.4
10100 may 3 Systems - 62 Benchmark Results	Intel Core i3-10100 - Gigabyte B460M DS3H - Intel Device 9b63 Ubuntu 20.04 - 5.9.0-050900rc7daily20201002-generic - GNOME Shell 3.36.3
5950X luxcorerender 3 Systems - 9 Benchmark Results	AMD Ryzen 9 5950X 16-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship Ubuntu 20.10 - 5.11.6-051106-generic - GNOME Shell 3.38.2
3960x may 3 Systems - 21 Benchmark Results	AMD Ryzen Threadripper 3960X 24-Core - MSI Creator TRX40 - AMD Starship Ubuntu 20.04 - 5.12.0-051200rc2daily20210307-generic - GNOME Shell 3.36.4
1245 2021 3 Systems - 200 Benchmark Results	Intel Xeon E3-1245 v5 - MSI C236A WORKSTATION - Intel Xeon E3-1200 v5 Ubuntu 20.04 - 5.9.0-050900rc7daily20201003-generic - GNOME Shell 3.36.4
Ryzen 7 1700 3 Systems - 161 Benchmark Results	AMD Ryzen 7 1700 Eight-Core - MSI B350 TOMAHAWK - AMD 17h Ubuntu 21.04 - 5.11.0-17-generic - GNOME Shell 3.38.4
9900k may 2 Systems - 54 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

CP2K Molecular Dynamics

Project Site

Test Created

Last Updated

Test Maintainer

Test Type

Average Install Time

Average Run Time

Test Dependencies

Accolades

Supported Platforms

Supported Architectures

Revision History

Suites Using This Test

Performance Metrics

CP2K Molecular Dynamics 8.1

Input: Fayalite-FIST

Notable Instruction Set Usage

Recent Test Results

Most Popular Test Results