VASP Optimized GPU Systems

VASP OPTIMIZED GPU WORKSTATIONS AND SERVERS FOR QUANTUM CHEMISTRY

VASP GPU OPTIMIZED

Exxact provides High Performance Computing systems with specs optimized for using with VASP GPU.

FULLY CUSTOMIZABLE

Exxact offers a wide range of VASP solutions from workstations to clusters to meet any budget, starting at $4,999.

QUANTUM CHEMISTRY

VASP is a Top HPC Quantum Chemistry Application. Gain deeper insights by running VASP on a GPU Server or Workstation.

GPU ACCELERATED

Systems featuring the latest NVIDIA GPUs to meet your most demanding VASP HPC workloads.

NVIDIA ELITE PARTNER

Exxact Corporation works closely with the NVIDIA team to ensure seamless factory development and support for our systems.

ACCELERATE YOUR HPC

Have peace of mind, focus on what matters most, knowing your system is backed by a 3 year warranty and support.

VASP GPU PERFORMANCE

B.AP107 ON NVIDIA TESLA V100, PCIE

The new paradigm of GPU computing has brought together the high performance of a supercomputer, mixed with the form factor, affordability, and power efficiency of a desktop computer. Exxact has designed a series of optimized VASP GPU systems which provide optimum price and performance for a wide range of research activity.

All nodes contain Dual Xeon E5-2690 v4@2.6GHz CPUs, running VASP v5.4.4, untuned on Volta.

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

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.

WHAT CAN VASP DO?

FUNCTIONALS

LDA, GGAs, metaGGAs
Hartree-Fock, Hartree-Fock/DFT hybrids
First derivatives
Forces and stress tensor for DFT, Hartree-Fock, and hybrid functionals

MAGNETISM

Collinear and non-collinear
Spin-orbit coupling
Constrained magnetic moments approach

LINEAR RESPONSE TO IONIC DISPLACEMENTS

Phonons
Elastic constants
Internal strain tensors

BERRY PHASES

Macroscopic polarization
Finite electric fields

GREEN'S FUNCTION METHODS

GW quasiparticles
ACFDT total energies in the RPA

DYNAMICS AND RELAXATION

Born-Oppenheimer molecular dynamics
Relaxation using conjugate gradient, Quasi-Newton or damped molecular dynamics
Nudged elastic band methods
Climbing dimer method

LINEAR RESPONSE TO ELECTRIC FIELDS

Static dielectric properties
Born effective charge tensors
Piezoelectric tensors

OPTICAL PROPERTIES

Frequency dependent dielectric tensors in the independent particle approximation
Frequency dependent tensors in the RPA and TD-DFT
Cassida's equation for TD-DFT and TD-Hartree-Fock