Navigation
- Spack usage disclaimer, copyright and trademark notice
- Introduction to SPACK
- Getting Started
- Build Customization
- Technical Support
AMD Toolchain with SPACK
Micro Benchmarks/Synthetic
SPACK HPC Applications
Introduction
The NWChem software contains computational chemistry tools that are scalable both in their ability to efficiently treat large scientific problems, and in their use of available computing resources from high-performance parallel supercomputers to conventional workstation clusters.
NWChem can handle:
- Biomolecules, nanostructures, and solid-state
- From quantum to classical, and all combinations
- Ground and excited-states
- Gaussian basis functions or plane-waves
- Scaling from one to thousands of processors
- Properties and relativistic effects
Official website for NWChem: https://nwchemgit.github.io/
Build NWChem using Spack
Reference to add external packages to Spack: Build Customization (Adding external packages to Spack)
# Format For Building NWChem with AOCC $ spack -d install -v nwchem@7.0.2 %aocc@<Version> target=<zen2/zen3> ^amdblis@<Version> threads=<openmp/none> ^amdlibflame@<Version> ^amdfftw@<Version> ^amdscalapack@<Version> ^openmpi@<Version> fabrics=auto |
# Example: For Building NWChem with AOCC 3.2 and AOCL 3.1 $ spack -d install -v -j 16 nwchem@7.0.2 +mpipr +openmp %aocc@3.2.0 target=zen3 ^amdblis@3.1 threads=openmp ^amdfftw@3.1 ^amdlibflame@3.1 ^amdscalapack@3.1 ^openmpi@4.1.1 fabrics=auto |
Use any combination of the following components/applications and their versions:
Component/Application | Versions Applicable |
NWChem | 7.0.2 |
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 |
target=zen3 | Build for AMD “Zen3” architecture |
^amdblis threads=openmp | To build with amdblis with OpenMP threads variant |
^amdfftw | To build with amdlfftw |
^amdlibflame | To build with amdlibflame |
^amdscalapack | To build with amdscalapack |
^openmpi fabrics=auto | To build with Open MPI and using fabrics=auto |
Running NWChem
Obtaining Benchmarks
To obtain a suite of benchmarks performed with NWChem, visit https://www.nwchem-sw.org/index-php/Benchmarks.html.
For performance testing, AMD recommends using the workload C240 Buckyball:
- Input file link: https://nwchemgit.github.io/c240_631gs.nw
- Expected output file format: https://nwchemgit.github.io/c240_631gs.output
Note: c240 bulky ball dataset expects a /scratch directory in the input file. Edit the input file as suggested follows.
scratch_dir /scratch ==> scratch_dir $HOME/scratch
Setting Environment |
# Format for loading NWChem build with AOCC $ spack load nwchem@<Version> %aocc@<Version> |
# Example: Load NWChem 7.0.2 build with AOCC 3.1.0 module into environment $ spack load nwchem@7.0.2 %aocc@3.2.0 |
Run Command |
# Locate installation of binaries $ spack cd -i nwchem@7.0.2 %aocc@3.2.0 # For a pure MPI run $ export RESOURCE=core |