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IMPORTANT NOTES ABOUT RUNNING GPU PORT OF VASP (UNIVERSITY OF VIENNA)1


SEVERAL CORE ALGORITHMS OF VASP HAVE BEEN PORTED TO RUN ON GPU-ACCELERATED HARDWARE (AS OF VASP.5.4.1.05FEB16).

Explicity Ported to Run on GPU-Accelerated Hardware

Electronic minimisation: the blocked-Davidson and RMM-DIIS algorithms (ALGO= Normal, Fast, and VeryFast).

Hybrid functionals: the action of the Fock-exchange potential on the wave functions (LHFCALC=.TRUE.).


Unsuported (For Now)

LREAL=.FALSE. is currently unsupported . The GPU port of VASP requires the use of real-space-projection operators (i.e., LREAL= Auto | .TRUE.).

LCALCEPS=.TRUE.

NCORE ≠ 1 (or equivalently: NPAR ≠ #of-MPI-ranks / KPAR) is not supported at the moment. The GPU port of VASP requires NCORE=1 (default).

Using scaLAPACK for the orthonormalization of the wave functions is not supported by the GPU port of VASP. Actually, this particular operation has been ported to the GPU (just not by means of scaLAPACK). If you have compiled your code with -DscaLAPACK you have to set: LSCAAWARE = .FALSE. in your INCAR to avoid the use of scaLAPACK for the ortho-normalization of the wave functions.

The gamma-only version of VASP has not been ported to GPU (yet).


1University of Vienna, cms.mpi.univie.ac.at

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ABOUT VASP

The Vienna Ab initio Simulation Package, also known as VASP, is a package for performing ab initio quantum mechanical molecular dynamics (MD) using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set. The basic methodology is density functional theory (DFT), but the code also allows use of post-DFT corrections such as hybrid functionals mixing DFT and Hartree–Fock exchange, many-body perturbation theory (the GW method) and dynamical electronic correlations within the random phase approximation.

Recent additions to VASP include the extension of methods frequently used in molecular quantum chemistry (such as MP2 and CCSD(T)) to periodic system. VASP is currently used by more than 1400 research groups in academia and industry worldwide.