QMCPACK is an open-source production-level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, 2D nanomaterials and solids. The solid-state capabilities include metallic systems as well as insulators. QMCPACK is expected to run well on workstations through to the latest generation supercomputers. Besides high performance, particular emphasis is placed on code quality and reproducibility.
There are several examples available within the QMCPACK repo.
This document will show how to run the CORAL-2 benchmark which is provided in this repo.
First untar the CORAL-2 benchmark
tar -xf coral_doe_fom.tar.gz
Navigate to the benchmark.
cd /path/to/coral_doe_fom
Copy/Link h5 file.
This benchmark uses Hierarchical Data Format provided in qmc-data /path/to/qmc-data/NiO/NiO-fcc-supertwist111-supershift000-S64.h5
(Data is pulled from https://anl.app.box.com/s/yxz1ic4kxtdtgpva5hcmlom9ixfl3v3c)
(More information about benchmarks can be found from https://github.com/QMCPACK/qmcpack/tree/develop/tests/performance/NiO)
ln -s /path/to/qmc-data/NiO/NiO-fcc-supertwist111-supershift000-S64.h5 .
This has already been done within the example dockerfile provided.
Execute
/path/to/qmcpack/build/bin/qmcpack NiO-fcc-S64-dmc.xml
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The application is provided in a container image format that includes the following separate and independent components:
| Package | License | URL |
|---|---|---|
| Ubuntu | Creative Commons CC-BY-SA Version 3.0 UK License | Ubuntu Legal |
| CMAKE | OSI-approved BSD-3 clause | CMake License |
| OpenMPI | BSD 3-Clause | OpenMPI License OpenMPI Dependencies Licenses |
| OpenUCX | BSD 3-Clause | OpenUCX License |
| ROCm | Custom/MIT/Apache V2.0/UIUC OSL | ROCm Licensing Terms |
| QMCPACK | BDS 3-Clause with additional notes | QMCPACK QMCPACK License |
| HDF5 | BSD-like(CUSTOM) | HDF5 License |
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