Accelerate VASP Quantum Chemistry

VASP Optimized GPU Servers

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VASP GPU OPTIMIZED

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

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Fully Customizable

Exxact offers a wide range of customizable options from workstations to clusters to meet your budget.

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ACCELERATE YOUR HPC

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

HPC Servers for VASP Quantum Molecular Dynamic simulations.

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Quad GPU Intel Xeon Scalable 2UServer

TS2-197278655

Starting at

$7,977.20

Highlights
CPU2x 3rd Gen Intel Xeon Scalable CPUs
GPUUp to 4x Double-Wide GPUs: NVIDIA H100, or RTX 6000, 5000, 4500 Ada, etc.
MEM256GB DDR4 ECC (Up to 2TB)
STO8x 3.5" Hot-swap (6x SATA, 2x NVMe)
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8x GPU Dual AMD EPYC 4UServer

TS4-194492555

Starting at

$12,567.50

Highlights
CPU2x AMD EPYC 7003/7003X CPUs
GPUUp to 8x Double Wide GPU: H100, RTX 6000/5000 Ada, and more
MEM16 DDR4 ECC DIMM Slots (Up to 4TB)
STO8x 3.5" Hot-swap (4x SATA, 4x NVMe)
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10x GPU Dual Intel Xeon Scalable 4UServer

TS4-114018381

Starting at

$12,771.00

Highlights
CPU2x 3rd Gen Intel Xeon Scalable CPUs
GPUUp to 10x Double-Wide GPUs: NVIDIA L40S, or RTX 6000, 5000, 4500 Ada, etc.
MEM32x DIMM Slots DDR4 ECC (up to 8TB)
STO12x 3.5" Hot-Swap Drives

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 engineered a series of optimized VASP GPU systems which provide optimum price and performance for a wide range of research activity.

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.