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- 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 Vienna Ab initio Simulation Package, better known as VASP®, is a package for performing ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set. VASP® is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.
Official Website for VASP®: https://vasp.at
Getting VASP Source Code
VASP® is copyright-protected software, users need to purchase a VASP license to access the software package. Hence, a manual download is required for VASP. Spack will search your current working directory for the download files. Checkout steps to obtaining VASP here: https://www.vasp.at/faqs/. Maintain the source code package format as “vasp.6.2.0.tgz“.
Build VASP using Spack
Reference to add external packages to Spack: Build Customization (Adding external packages to Spack).
# Format For Building VASP with AOCC $ spack -d install -v vasp@<Version> +scalapack +openmp %aocc<Version> target=<zen2/zen3> ^amdfftw@<Version> ^amdscalapack@<Version> ^amdblis@<Version> threads=openmp ^amdlibflame@<Version> ^openmpi@<Version> |
# Example: For building VASP 6.2.0 with AOCC 3.2 and AOCL 3.1 $ spack -d install -v -j 16 vasp@6.2.0 +scalapack +openmp %aocc@3.2.0 target=zen3 ^amdfftw@3.1 ^amdblis@3.1 threads=openmp ^amdlibflame@3.1 ^amdscalapack@3.1 ^openmpi@4.1.1 fabrics=auto |
Use any combination of the following components/applications and their corresponding versions:
Component/Application | Versions Applicable |
VASP | 6.2.0 |
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 |
+scalapack +openmp | Build with ScaLAPACK and OpenMP variants |
^amdfftw | To build with AMD FFTW |
^amdscalapack | To build with AMD ScaLAPACK |
^amdblis threads=openmp | To build with amdblis with OpenMP threads enabled |
^amdliflame | To build with amdlibflame |
^openmpi fabrics=auto | To build with Open MPI and using fabrics=auto |
Running VASP
Obtaining Benchmarks
- For testing the VASP performance, the following Si256_VJT_HSE06 workload has been considered: Properties of “Si256_VJT_HSE06″ dataset are: Vacancy in Si (Ω ≅5200 Å3), 255 Si atoms (1020 e−), DFT/HF-hybrid functional and Conjugate gradient
Setting Environmennt |
# Format for loading VASP build with AOCC $ spack load vasp@<Version> %aocc@<Version> |
# Example : Load VASP 6.2.0 build with AOCC 3.2 module into environment $ spack load vasp@6.2.0 %aocc@3.2.0 |
Run Command |
# To go to installed location of VASP, "spack cd -i vasp" $ cd ./Si256_VJT_HSE06 |