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AMD Toolchain with SPACK
Micro Benchmarks/Synthetic
SPACK HPC Applications
Introduction
Quantum ESPRESSO® (QE) 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.
Official Website for Quantum ESPRESSO: https://www.quantum-espresso.org/
# Format For Building Quantum ESPRESSO with AOCC$ spack -d install -v quantum-espresso@<Version> +elpa +openmp %aocc@<Version> target=<zen2/zen3> ^amdfftw@<Version> ^amdscalapack@<Version> ^amdblis@<Version> threads=openmp ^amdlibflame@<Version> ^elpa@<Version> ^openmpi@<Version> |
# Example: For building QE 6.7 with AOCC 3.2 and AOCL 3.1$ spack -d install -v -j 16 quantum-espresso@6.7+elpa+openmp hdf5=parallel %aocc@3.2.0 target=zen3 ^amdfftw@3.1 ^amdscalapack@3.1 ^amdblis@3.1 threads=openmp ^amdlibflame@3.1 ^elpa@2019.11.001 ^openmpi@4.1.1 fabrics=auto |
Use any combination of the following components/applications and their corresponding versions:
| Component/Application | Versions Applicable |
| Quantum ESPRESSO | 6.7 |
| AOCC | 3.2.0 |
| AOCL | 3.1 |
Specifications and Dependencies
| Symbol | Meaning |
| -d | To enable debug output |
| -v | To enable verbose |
| -j 16 | To enable parallel build |
| @ | To specify version number |
| % | To specify compiler |
| +elpa +openmp | Build with ELPA and OpenMP enabled |
| ^amdfftw | To build with AMD FFTW |
| ^amdscalapack | To build with AMD Scalapack |
| ^amdblis threads=openmp | To build with amdblis with opemp threads enabled |
| ^elpa | To build with specific version of ELPA |
| ^openmpi fabrics=auto | To build with Open MPI and using fabrics=auto |
| ^amdliflame | To build with amdlibflame |
Running Quatum ESPRESSO
Obtaining Benchmarks
For testing the QE performance, the following Ta2O5 workload has been considered:
- Ta2O5: Tantalum Pentoxide with 96 atoms and 26 k-points.
- This is a larger case suitable for scaling on large distributed systems.
- Can be obtained from:
https://repository.praceri.eu/git/UEABS/ueabs/tree/master/quantum_espresso/test_cases/medium
| Setting Environmennt |
# Format for loading Quatum ESPRESSO build with AOCC$ spack load quantum-espresso@<Version> %aocc@<Version> |
# Example : Load Quantum ESPRESSO 6.7 build with AOCC 3.2 module into environment$ spack load quantum-espresso@6.7 %aocc@3.2.0 |
| Run Command |
# Set OMP_NUM_THREADS to 1$ export OMP_NUM_THREADS=1# Run the required input file$ time mpirun -n 104 pw.x -npool 2 -in ta2o5.in |