Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
To run this test with the Phoronix Test Suite, the basic command is: phoronix-test-suite benchmark qe.
* 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 2 October 2024.
Revision History
pts/qe-1.3.1 [View Source] Sat, 29 Jan 2022 15:15:31 GMT Force nuke q-e-qe-7.0/ otherwise reinstalling test profile causes issues as some files end up not being removed.
pts/qe-1.3.0 [View Source] Wed, 22 Dec 2021 08:38:23 GMT Update against QE 7.0 upstream new release.
pts/qe-1.2.0 [View Source] Thu, 29 Jul 2021 13:34:02 GMT Set OMP_NUM_THREADS to CPU_THREADS_PER_CORE to avoid possibly over burdening the system.
pts/qe-1.1.0 [View Source] Fri, 23 Jul 2021 13:52:59 GMT Update against Quantum Espress 6.8 upstream new release.
pts/qe-1.0.2 [View Source] Tue, 12 Jan 2021 10:29:10 GMT Parser fix for long running tests.
pts/qe-1.0.1 [View Source] Sun, 10 Jan 2021 06:05:59 GMT Result parser fix for odd situations.
pts/qe-1.0.0 [View Source] Sat, 09 Jan 2021 16:45:16 GMT Initial commit of Quantum Espresso.
OpenBenchmarking.org metrics for this test profile configuration based on 439 public results since 22 December 2021 with the latest data as of 10 September 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.
Based on OpenBenchmarking.org data, the selected test / test configuration (Quantum ESPRESSO 7.0 - Input: AUSURF112) has an average run-time of 36 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.
Based on public OpenBenchmarking.org results, the selected test / test configuration has an average standard deviation of 0.1%.
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.
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.