QMCPACK is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code making use of MPI for this benchmark of the H20 example code. QMCPACK is an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids. QMCPACK is supported by the U.S. Department of Energy.
To run this test with the Phoronix Test Suite, the basic command is: phoronix-test-suite benchmark qmcpack.
* 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 13 April 2024.
Revision History
pts/qmcpack-1.7.0 [View Source] Sun, 29 Oct 2023 13:07:06 GMT Update against qmcpack 3.17.1 upstream.
pts/qmcpack-1.6.0 [View Source] Sun, 18 Jun 2023 17:38:13 GMT Update against QMCPACK 3.16 upstream.
pts/qmcpack-1.5.0 [View Source] Wed, 16 Feb 2022 09:29:32 GMT Update against QMCPACK 3.13 upstream.
pts/qmcpack-1.4.0 [View Source] Tue, 18 Jan 2022 16:12:10 GMT Update against qmcpack 3.12 upstream... Fixes build issue on Ubuntu 22.04. Unfortunately still would like some better realistic input file for testing, any contributions welcome...
pts/qmcpack-1.3.1 [View Source] Wed, 05 May 2021 12:56:26 GMT Set OMP_NUM_THREADS=1.
pts/qmcpack-1.3.0 [View Source] Wed, 05 May 2021 12:24:52 GMT Update against QMCPACK 3.11.
pts/qmcpack-1.2.1 [View Source] Mon, 18 Jan 2021 10:34:07 GMT Drop Helium input now that H20 is running well from prior updates.
pts/qmcpack-1.2.0 [View Source] Mon, 18 Jan 2021 10:16:15 GMT Force OMP_NUM_THREADS=1.
pts/qmcpack-1.1.0 [View Source] Mon, 18 Jan 2021 08:47:07 GMT Update against QMCPACK 3.10 upstream, expose multiple models.
OpenBenchmarking.org metrics for this test profile configuration based on 360 public results since 18 January 2021 with the latest data as of 26 May 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.
Based on OpenBenchmarking.org data, the selected test / test configuration (QMCPACK 3.10 - Input: simple-H2O) has an average run-time of 3 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 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.
