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

14 Seconds

Average Run Time

18 Minutes, 36 Seconds

Test Dependencies

OpenMPI

Accolades

10k+ Downloads + Recently Updated Test Profile

Supported Platforms

Supported Architectures

x86_64

Public Result UploadsReported Installs*Test Completions*OpenBenchmarking.orgEventsCP2K Molecular Dynamics Popularity Statisticspts/cp2k2019.062019.072019.082019.092019.102019.112019.122020.012020.022020.032020.042020.052020.062020.072020.082020.092020.102020.112020.122021.012021.022021.032021.0430060090012001500
* 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.
Data current as of Sat, 10 Apr 2021 06:18:17 GMT.

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

Fayalite-FIST Data

OpenBenchmarking.org metrics for this test profile configuration based on 250 public results since 10 January 2021 with the latest data as of 11 April 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
Seconds (Average)
89th
4
930 +/- 4
86th
3
989 +/- 4
81st
3
1000 +/- 5
80th
3
1004 +/- 1
77th
3
1008 +/- 8
Mid-Tier
75th
> 1017
73rd
4
1045 +/- 1
70th
3
1048 +/- 3
69th
4
1049 +/- 64
69th
3
1050 +/- 4
67th
8
1097 +/- 9
64th
3
1114 +/- 9
64th
3
1114 +/- 4
62nd
3
1129 +/- 3
61st
3
1133 +/- 3
60th
3
1158 +/- 3
58th
3
1182 +/- 1
57th
4
1185 +/- 3
55th
4
1223 +/- 7
55th
3
1225 +/- 4
52nd
4
1251 +/- 3
Median
50th
1253
50th
3
1253 +/- 2
49th
4
1264 +/- 10
48th
3
1271 +/- 3
46th
3
1294 +/- 7
45th
3
1307 +/- 30
44th
3
1309 +/- 5
40th
3
1334 +/- 10
39th
4
1340 +/- 57
38th
4
1350 +/- 8
35th
3
1362 +/- 4
34th
6
1374 +/- 17
31st
4
1387 +/- 3
29th
3
1426 +/- 27
29th
4
1444 +/- 161
27th
3
1454 +/- 7
26th
3
1460 +/- 1
Low-Tier
25th
> 1461
23rd
4
1479 +/- 1
23rd
3
1487 +/- 1
20th
3
1516 +/- 4
18th
3
1556 +/- 18
17th
3
1566 +/- 35
17th
4
1590 +/- 26
13th
3
1660 +/- 6
12th
3
1663 +/- 4
9th
8
1666 +/- 8
8th
6
1668 +/- 3
5th
4
1693 +/- 3
4th
3
1788 +/- 7
1st
3
2582 +/- 5
OpenBenchmarking.orgDistribution Of Public Results - Fayalite-FIST Data250 Results Range From 718 To 2587 Seconds71876180484789093397610191062110511481191123412771320136314061449149215351578162116641707175017931836187919221965200820512094213721802223226623092352239524382481252425672610714212835

Based on OpenBenchmarking.org data, the selected test / test configuration (CP2K Molecular Dynamics 8.1 - Fayalite-FIST Data) has an average run-time of 21 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.

OpenBenchmarking.orgMinutesTime Required To Complete BenchmarkFayalite-FIST DataRun-Time714212835Min: 12 / Avg: 20.87 / Max: 35

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.

AMDIntelOpenBenchmarking.orgRelative Core Scaling To BaseCP2K Molecular Dynamics CPU Core ScalingFayalite-FIST Data46812160.48330.96661.44991.93322.4165

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
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

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