OpenACC GPU port of VASP
With VASP.6.2.0 we officially released the OpenACC GPU-port of VASP: Official in the sense that we now strongly recommend to use this OpenACC version to run VASP on GPU accelerated systems.
The previous CUDA-C GPU-port of VASP is considered to be deprecated and is no longer actively developed, maintained, or supported. In the near future, the CUDA-C GPU-port of VASP will be dropped completely.
Requirements
Software stack
Compiler
- To compile the OpenACC version of VASP you need either the NVIDIA HPC-SDK or a recent version (>=19.10) of PGI's Compilers & Tools.
- In principle any compiler that supports at least OpenACC standard 2.6 should do the trick, but we have tried and tested the aforementioned ones.
Libraries
- When compiling with PGI Compilers & Tools: the QD (software emulated quadruple precision arithmetic) and NCCL (>=2.7.8) libraries. (Conveniently, these libraries are part of the NVIDIA HPC-SDK.)
- An installation of NVIDIA's CUDA Toolkit (>= 10.0): the necessary parts are already bundled into the NVIDIA HPC-SDK and PGI's Compilers & Tools, so there is no need to separately install the CUDA Toolkit if you use either of the latter compiler suites.
Drivers
- You need a CUDA driver that supports at least CUDA-10.0 (see above).