CP2K Molecular Dynamics

CP2K is an open-source molecular dynamics software package focused on quantum chemistry and solid-state physics. This test profile currently uses the SSMP (OpenMP) version of cp2k.

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

Project Site

cp2k.org

Source Repository

github.com

Test Created

15 June 2019

Last Updated

5 November 2021

Test Maintainer

Michael Larabel

Test Type

Processor

Average Install Time

11 Seconds

Average Run Time

19 Minutes, 23 Seconds

Test Dependencies

OpenMPI

Accolades

20k+ 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 2 December 2021.

Revision History

pts/cp2k-1.3.0 [View Source] Fri, 05 Nov 2021 20:06:02 GMT
Update against cp2k 8.2 upstream, fix SSMP run handling.

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 8.2

Input: Fayalite-FIST

OpenBenchmarking.org metrics for this test profile configuration based on 38 public results since 5 November 2021 with the latest data as of 20 November 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 7 4700U

95th

378 ^{+/- 2}

Intel Core i9-12900K

82nd

476 ^{+/- 47}

Mid-Tier

75th

> 479

AMD Ryzen Threadripper 3970X 32-Core

66th

487 ^{+/- 17}

AMD Ryzen 5 5500U

66th

496 ^{+/- 8}

Intel Core i9-11900K

53rd

529 ^{+/- 1}

Median

50th

529

AMD Ryzen Threadripper 3990X 64-Core

40th

542 ^{+/- 2}

Intel Xeon E-2288G

29th

681 ^{+/- 9}

Low-Tier

25th

> 688

Intel Core i9-10900K

19th

766 ^{+/- 112}

AMD Ryzen 9 5900HX

19th

767 ^{+/- 10}

Based on OpenBenchmarking.org data, the selected test / test configuration (CP2K Molecular Dynamics 8.2 - Input: Fayalite-FIST) has an average run-time of 10 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

1 1 System - 1 Benchmark Result	AMD Ryzen 7 3700X 8-Core - MSI X370 GAMING PRO CARBON - AMD Starship openSUSE Leap 15.2 - 5.3.18-lp152.95-default - KDE Plasma 5.18.6
1 1 System - 2 Benchmark Results	AMD Ryzen Threadripper 3970X 32-Core - ASUS PRIME TRX40-PRO - AMD Starship openSUSE Leap 15.3 - 5.10.31-lp152.47-default - KDE Plasma 5.18.6
alder lake variety tests 2 Systems - 267 Benchmark Results	Intel Core i9-12900K - ASUS ROG STRIX Z690-E GAMING WIFI - Intel Device 7aa7 Ubuntu 21.10 - 5.16.0-051600rc1daily20211116-generic - GNOME Shell 40.5
3970X nov 4 Systems - 98 Benchmark Results	AMD Ryzen Threadripper 3970X 32-Core - ASUS ROG ZENITH II EXTREME - AMD Starship Ubuntu 20.10 - 5.11.0-rc6-phx - GNOME Shell 3.38.1
EPYC 7763 Linux 5.16 Featured Kernel Comparison	5.15.0-051500-generic - 5.15.0-051500daily20211107-generic
alder new tests 3 Systems - 30 Benchmark Results	Intel Core i9-12900K - ASUS ROG STRIX Z690-E GAMING WIFI - Intel Device 7aa7 Ubuntu 21.10 - 5.15.0-051500rc6daily20211023-generic - GNOME Shell 40.5
5950X more 4 Systems - 17 Benchmark Results	AMD Ryzen 9 5950X 16-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship Ubuntu 21.10 - 5.15.0-rc4-cluster-sched - GNOME Shell 40.5
4700u satty 3 Systems - 23 Benchmark Results	AMD Ryzen 7 4700U - LENOVO LNVNB161216 - AMD Renoir Root Complex Ubuntu 21.04 - 5.13.0-051300-generic - GNOME Shell 3.38.4
tr 3990X nov sat 3 Systems - 13 Benchmark Results	AMD Ryzen Threadripper 3990X 64-Core - Gigabyte TRX40 AORUS PRO WIFI - AMD Starship Pop 21.04 - 5.11.0-7620-generic - GNOME Shell 3.38.4
new tests nov 10900K 3 Systems - 22 Benchmark Results	Intel Core i9-10900K - Gigabyte Z490 AORUS MASTER - Intel Comet Lake PCH Ubuntu 21.10 - 5.13.0-20-generic - GNOME Shell 40.5
xx 3 Systems - 10 Benchmark Results	AMD Ryzen 9 5900HX - ASUS G513QY v1.0 - AMD Renoir Ubuntu 21.10 - 5.15.0-051500rc4daily20211005-generic - GNOME Shell 40.5
cp2k xeon 3 Systems - 1 Benchmark Result	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
lap 3 Systems - 1 Benchmark Result	AMD Ryzen 5 5500U - LENOVO LNVNB161216 - AMD Renoir Root Complex Ubuntu 21.04 - 5.14.0-051400rc5daily20210811-generic - GNOME Shell 3.38.4
10900k s 3 Systems - 10 Benchmark Results	Intel Core i9-11900K - ASUS ROG MAXIMUS XIII HERO - Intel Tiger Lake-H Ubuntu 21.10 - 5.15.0-051500rc7daily20211029-generic - GNOME Shell 40.5
TR_DL380_Servercputests_run2 1 System - 266 Benchmark Results	2 x Intel Xeon Gold 6254 - HPE ProLiant DL380 Gen10 - Intel Sky Lake-E DMI3 Registers Ubuntu 18.04 - 5.4.0-89-generic - GNOME Shell 3.28.4

3970X nov 4 Systems - 98 Benchmark Results	AMD Ryzen Threadripper 3970X 32-Core - ASUS ROG ZENITH II EXTREME - AMD Starship Ubuntu 20.10 - 5.11.0-rc6-phx - GNOME Shell 3.38.1
EPYC 7763 Linux 5.16 Featured Kernel Comparison	2 x AMD EPYC 7763 64-Core - AMD DAYTONA_X - AMD Starship Ubuntu 21.04 - 5.15.0-051500-generic - GNOME Shell 3.38.4
alder lake variety tests 2 Systems - 267 Benchmark Results	Intel Core i9-12900K - ASUS ROG STRIX Z690-E GAMING WIFI - Intel Device 7aa7 Ubuntu 21.10 - 5.16.0-051600rc1daily20211116-generic - GNOME Shell 40.5
alder new tests 3 Systems - 30 Benchmark Results	Intel Core i9-12900K - ASUS ROG STRIX Z690-E GAMING WIFI - Intel Device 7aa7 Ubuntu 21.10 - 5.15.0-051500rc6daily20211023-generic - GNOME Shell 40.5
tr 3990X nov sat 3 Systems - 13 Benchmark Results	AMD Ryzen Threadripper 3990X 64-Core - Gigabyte TRX40 AORUS PRO WIFI - AMD Starship Pop 21.04 - 5.11.0-7620-generic - GNOME Shell 3.38.4
new tests nov 10900K 3 Systems - 22 Benchmark Results	Intel Core i9-10900K - Gigabyte Z490 AORUS MASTER - Intel Comet Lake PCH Ubuntu 21.10 - 5.13.0-20-generic - GNOME Shell 40.5
5950X more 4 Systems - 17 Benchmark Results	AMD Ryzen 9 5950X 16-Core - ASUS ROG CROSSHAIR VIII HERO - AMD Starship Ubuntu 21.10 - 5.15.0-rc4-cluster-sched - GNOME Shell 40.5
4700u satty 3 Systems - 23 Benchmark Results	AMD Ryzen 7 4700U - LENOVO LNVNB161216 - AMD Renoir Root Complex Ubuntu 21.04 - 5.13.0-051300-generic - GNOME Shell 3.38.4
10900k s 3 Systems - 10 Benchmark Results	Intel Core i9-11900K - ASUS ROG MAXIMUS XIII HERO - Intel Tiger Lake-H Ubuntu 21.10 - 5.15.0-051500rc7daily20211029-generic - GNOME Shell 40.5
xx 3 Systems - 10 Benchmark Results	AMD Ryzen 9 5900HX - ASUS G513QY v1.0 - AMD Renoir Ubuntu 21.10 - 5.15.0-051500rc4daily20211005-generic - GNOME Shell 40.5
cp2k xeon 3 Systems - 1 Benchmark Result	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
1 1 System - 2 Benchmark Results	AMD Ryzen Threadripper 3970X 32-Core - ASUS PRIME TRX40-PRO - AMD Starship openSUSE Leap 15.3 - 5.10.31-lp152.47-default - KDE Plasma 5.18.6
lap 3 Systems - 1 Benchmark Result	AMD Ryzen 5 5500U - LENOVO LNVNB161216 - AMD Renoir Root Complex Ubuntu 21.04 - 5.14.0-051400rc5daily20210811-generic - GNOME Shell 3.38.4
EPYC 7763 Linux 5.16 Featured Kernel Comparison	2 x AMD EPYC 7763 64-Core - AMD DAYTONA_X - AMD Starship Ubuntu 21.04 - 5.15.0-051500daily20211107-generic - GNOME Shell 3.38.4
1 1 System - 1 Benchmark Result	AMD Ryzen 7 3700X 8-Core - MSI X370 GAMING PRO CARBON - AMD Starship openSUSE Leap 15.2 - 5.3.18-lp152.95-default - KDE Plasma 5.18.6

CP2K Molecular Dynamics

Project Site

Source Repository

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 8.2

Input: Fayalite-FIST

Notable Instruction Set Usage

Recent Test Results

Most Popular Test Results