CP2K Molecular Dynamics

CP2K is an open-source molecular dynamics software package focused on quantum chemistry and solid-state physics. More details on the CP2K benchmark test cases and details can be found @ https://www.cp2k.org/performance

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

11 October 2024

Test Maintainer

Michael Larabel

Test Type

Processor

Average Install Time

10 Minutes, 38 Seconds

Average Run Time

13 Minutes, 6 Seconds

Test Dependencies

C/C++ Compiler Toolchain + BLAS (Basic Linear Algebra Sub-Routine) + Python + Fortran + OpenMPI + CMake + HDF5

Accolades

40k+ 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 updated weekly as of 7 November 2024.

Revision History

pts/cp2k-1.5.0 [View Source] Fri, 11 Oct 2024 13:43:06 GMT
Update to cp2k 2024.3 so it builds nicely on modern distros.

pts/cp2k-1.4.1 [View Source] Sun, 18 Jun 2023 11:07:29 GMT
Update against latest upstream.

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

HPC - High Performance Computing

Server CPU Tests

Molecular Dynamics

Scientific Computing

Performance Metrics

Analyze Test Configuration:

CP2K Molecular Dynamics 2024.3

Input: H20-256

OpenBenchmarking.org metrics for this test profile configuration based on 99 public results since 11 October 2024 with the latest data as of 5 November 2024.

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)

2 x Intel Xeon 6980P

97th

80 ^{+/- 1}

Intel Xeon 6980P

94th

109 ^{+/- 1}

2 x AMD EPYC 9575F 64-Core

91st

113

2 x AMD EPYC 9755 128-Core

82nd

140 ^{+/- 1}

Mid-Tier

75th

> 169

2 x AMD EPYC 9965 192-Core

75th

169

AMD Ryzen Threadripper 7980X 64-Cores

71st

273 ^{+/- 3}

Intel Core Ultra 9 285K

59th

440 ^{+/- 34}

AMD Ryzen 9 9950X 16-Core

52nd

499 ^{+/- 1}

Median

50th

500

Intel Core Ultra 5 245K

46th

576 ^{+/- 3}

Intel Core i9-14900K

43rd

599 ^{+/- 2}

Intel Xeon Silver 4216

39th

918

AMD EPYC 7F32 8-Core

35th

980 ^{+/- 51}

AMD Ryzen 7 7840HS

33rd

1022 ^{+/- 26}

AMD Ryzen 7 5800X3D 8-Core

28th

1085 ^{+/- 2}

Low-Tier

25th

> 1421

AMD Ryzen AI 9 HX 370

22nd

1474 ^{+/- 126}

AMD Ryzen AI 9 365

22nd

1497 ^{+/- 67}

Intel Core Ultra 7 155H

18th

1682 ^{+/- 31}

AMD Ryzen 7 PRO 6850U

15th

1709 ^{+/- 3}

AMD Ryzen 9 5900HX

10th

1777 ^{+/- 1}

Intel Core Ultra 7 256V

7th

2197 ^{+/- 8}

Intel Core i7-1280P

3rd

2502 ^{+/- 316}

Based on OpenBenchmarking.org data, the selected test / test configuration (CP2K Molecular Dynamics 2024.3 - Input: H20-256) has an average run-time of 15 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.

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 SQRTSD ORPD XORPD MAXSD MINSD CVTTSD2SI CMPLTSD ANDNPD CVTSS2SD CMPNLTSD CMPNLESD CMPLESD CVTSD2SS MOVUPD MULPD ADDPD UNPCKLPD MOVD PSRLDQ MOVHPD MOVLPD 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

Advanced Vector Extensions 512 (AVX512)

Used by default on supported hardware.

(ZMM REGISTER USE)

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: 17 January 2022

Tested CPU Architectures

This benchmark has been successfully tested on the below mentioned architectures. The CPU architectures listed is where successful OpenBenchmarking.org result uploads occurred, namely for helping to determine if a given test is compatible with various alternative CPU architectures.

CPU Architecture

Kernel Identifier

Verified On

Intel / AMD x86 64-bit

x86_64

(Many Processors)

deee 2 Systems - 78 Benchmark Results	AMD Ryzen 7 PRO 6850U - LENOVO ThinkPad X13 Gen 3 21CM0001US - AMD 17h-19h PCIe Root Complex Ubuntu 24.04 - 6.10.0-061000rc4daily20240621-generic - GNOME Shell 46.0
test 2 Systems - 40 Benchmark Results	2 x Intel Xeon E5-2680 v4 - Dell PowerEdge R630 02C2CP - 98GB Debian GNU - 6.8.12-3-pve - GCC 12.2.0
dddd Featured Kernel Comparison	6.8.0-39-generic - 6.8.0-40-generic
ddddd 2 Systems - 63 Benchmark Results	AMD Ryzen 9 5900HX - ASUS ROG Strix G513QY_G513QY G513QY v1.0 - AMD Renoir Ubuntu 24.04 - 6.10.0-061000rc4daily20240621-generic - GNOME Shell 46.0
ASUS ROG MAXIMUS Z890 HERO BIOS Flashing Method 2 Systems - 84 Benchmark Results	Intel Core Ultra 9 285K - ASUS ROG MAXIMUS Z890 HERO - Intel Device ae7f Ubuntu 24.10 - 6.11.0-9-generic - GNOME Shell 47.0
Intel Arrow Lake Memory Performance Featured Memory Comparison	2 x 16GB DDR5-6000MT - 2 x 16GB DDR5-6400MT - 2 x 32GB DDR5-6400MT - 2 x 24GB DDR5-7000MT - 2 x 16GB DDR5-8000MT - 2 x 24GB DDR5-8000MT
gnr-new 8 Systems - 27 Benchmark Results	Intel Xeon 6980P - Intel AvenueCity v0.01 - Intel Ice Lake IEH Ubuntu 24.04 - 6.10.0-phx - GCC 13.2.0
20241019-c6230r-server-cpu-tests-01 1 System - 150 Benchmark Results	2 x Montage Jintide C6230R - H3C UniServer R4700 G3 RS33M2C3S - 384GB Ubuntu 20.04.6 LTS - 6.8.0-47-generic - GCC 9.4.0
dddd 2 Systems - 32 Benchmark Results	Intel Core i7-1280P - MSI Prestige 14Evo A12M MS-14C6 - Intel Alder Lake PCH Ubuntu 24.10 - 6.11.0-rc6-phx - GNOME Shell 47.0
mtl-aa 5 Systems - 33 Benchmark Results	Intel Core Ultra 7 155H - MTL Swift SFG14-72T Coral_MTH - Intel Device 7e7f Ubuntu 24.10 - 6.11.0-rc6-phx - GNOME Shell 47.0
256 cp2k 1 System - 2 Benchmark Results	2 x AMD EPYC 9755 128-Core - AMD VOLCANO - AMD Device 153a Ubuntu 24.04 - 6.8.0-45-generic - GCC 13.2.0 + Clang 18.1.3
x3d-okt 3 Systems - 15 Benchmark Results	AMD Ryzen 7 5800X3D 8-Core - MSI X370 XPOWER GAMING TITANIUM - AMD Starship Debian 12 - 6.1.0-25-amd64 - X Server 1.20.11
lunar lake cp2k 3 Systems - 3 Benchmark Results	Intel Core Ultra 7 256V - ASUS Zenbook S 14 UX5406SA_UX5406SA UX5406SA v1.0 - Intel Device a87f Ubuntu 24.10 - 6.11.0-8-generic - GNOME Shell 47.0
new t 4 Systems - 10 Benchmark Results	AMD Ryzen AI 9 HX 370 - ASUS Zenbook S 16 UM5606WA_UM5606WA UM5606WA v1.0 - AMD Device 1507 Ubuntu 24.10 - 6.11.0-rc6-phx - GNOME Shell 47.0
cp2k EPYC Turin Featured Processor Comparison	2 x AMD EPYC 9965 192-Core - 2 x AMD EPYC 9575F 64-Core

mtl-aa 5 Systems - 33 Benchmark Results	Intel Core Ultra 7 155H - MTL Swift SFG14-72T Coral_MTH - Intel Device 7e7f Ubuntu 24.10 - 6.11.0-rc6-phx - GNOME Shell 47.0
x3d-okt 3 Systems - 15 Benchmark Results	AMD Ryzen 7 5800X3D 8-Core - MSI X370 XPOWER GAMING TITANIUM - AMD Starship Debian 12 - 6.1.0-25-amd64 - X Server 1.20.11
okt epyc 2 Systems - 15 Benchmark Results	AMD EPYC 7F32 8-Core - ASRockRack EPYCD8 - AMD Starship Debian 12 - 6.1.0-11-amd64 - X Server
new t 4 Systems - 10 Benchmark Results	AMD Ryzen AI 9 HX 370 - ASUS Zenbook S 16 UM5606WA_UM5606WA UM5606WA v1.0 - AMD Device 1507 Ubuntu 24.10 - 6.11.0-rc6-phx - GNOME Shell 47.0
cp2k intel 4 Systems - 3 Benchmark Results	Intel Core i9-14900K - ASUS PRIME Z790-P WIFI - Intel Raptor Lake-S PCH Ubuntu 24.04 - 6.10.0-061000rc6daily20240706-generic - GNOME Shell 46.0
lunar lake cp2k 3 Systems - 3 Benchmark Results	Intel Core Ultra 7 256V - ASUS Zenbook S 14 UX5406SA_UX5406SA UX5406SA v1.0 - Intel Device a87f Ubuntu 24.10 - 6.11.0-8-generic - GNOME Shell 47.0
okt epyc 2 Systems - 15 Benchmark Results	AMD EPYC 7F32 8-Core - ASRockRack EPYCD8 - AMD Starship Debian 12 - 6.1.0-11-amd64 - X Server
gnr-new 8 Systems - 27 Benchmark Results	2 x Intel Xeon 6980P - Intel AvenueCity v0.01 - Intel Ice Lake IEH Ubuntu 24.04 - 6.10.0-phx - GCC 13.2.0
cp2k turin 5 Systems - 3 Benchmark Results	2 x AMD EPYC 9755 128-Core - AMD VOLCANO - AMD Device 153a Ubuntu 24.04 - 6.8.0-45-generic - GCC 13.2.0 + Clang 18.1.3
Intel Arrow Lake Memory Performance Featured Memory Comparison	Intel Core Ultra 9 285K - ASUS ROG MAXIMUS Z890 HERO - Intel Device ae7f Ubuntu 24.10 - 6.11.0-9-generic - GNOME Shell 47.0
ryzen 9 9950X cp2k 4 Systems - 3 Benchmark Results	AMD Ryzen 9 9950X 16-Core - ASUS ROG STRIX X670E-E GAMING WIFI - AMD Device 14d8 Ubuntu 24.04 - 6.10.1-061001-generic - GNOME Shell 46.0
okt xeo 2 Systems - 23 Benchmark Results	Intel Xeon Silver 4216 - TYAN S7100AG2NR - Intel Sky Lake-E DMI3 Registers Debian 12 - 6.1.0-11-amd64 - X Server
cp2k ryzen ai 4 Systems - 3 Benchmark Results	AMD Ryzen AI 9 365 - ASUS Zenbook S 16 UM5606WA_UM5606WA UM5606WA v1.0 - AMD Device 1507 Ubuntu 24.10 - 6.11.0-rc6-phx - GNOME Shell 47.0
cp2k EPYC Turin Featured Processor Comparison	2 x AMD EPYC 9575F 64-Core - AMD VOLCANO - AMD Device 153a Ubuntu 24.04 - 6.8.12-powercap-1ah-patched - GCC 13.2.0
cp2k test 4 Systems - 3 Benchmark Results	AMD Ryzen Threadripper 7980X 64-Cores - System76 Thelio Major - AMD Device 14a4 Ubuntu 24.10 - 6.11.0-8-generic - GNOME Shell 47.0

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 2024.3

Input: H20-256

Notable Instruction Set Usage

Tested CPU Architectures

Recent Test Results

Most Popular Test Results