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, 49 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 + Recently Updated Test Profile

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 15 October 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 49 public results since 11 October 2024 with the latest data as of 13 October 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 AMD EPYC 9575F 64-Core

98th

113

2 x AMD EPYC 9755 128-Core

82nd

139 ^{+/- 1}

Mid-Tier

75th

> 169

2 x AMD EPYC 9965 192-Core

74th

169

AMD Ryzen Threadripper 7980X 64-Cores

66th

273 ^{+/- 3}

AMD Ryzen 9 9950X 16-Core

58th

499 ^{+/- 1}

Median

50th

598

Intel Core i9-14900K

49th

599 ^{+/- 2}

Intel Xeon Silver 4216

41st

918

AMD EPYC 7F32 8-Core

33rd

980 ^{+/- 51}

Low-Tier

25th

> 1085

AMD Ryzen 7 5800X3D 8-Core

25th

1085 ^{+/- 2}

AMD Ryzen AI 9 HX 370

13th

1474 ^{+/- 126}

AMD Ryzen AI 9 365

13th

1497 ^{+/- 67}

Intel Core Ultra 7 256V

5th

2197 ^{+/- 8}

Based on OpenBenchmarking.org data, the selected test / test configuration (CP2K Molecular Dynamics 2024.3 - Input: H20-256) has an average run-time of 13 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)

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
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
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
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 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
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
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
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
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
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
a 1 System - 57 Benchmark Results	AMD Ryzen 9 7950X3D 16-Core - ASUS TUF GAMING X670E-PLUS WIFI - AMD Device 14d8 Ubuntu 22.04 - 6.5.0-44-generic - GNOME Shell 42.9

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
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
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
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 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
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
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 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
cp2k EPYC Turin Featured Processor Comparison	2 x AMD EPYC 9965 192-Core - AMD VOLCANO - AMD Device 153a Ubuntu 24.04 - 6.8.12-powercap-1ah-patched - GCC 13.2.0
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
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
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

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