Hardware - High-Performance GPU Compute Servers from Exxact Corporation for MedeA Materials Simulations

At-a-Glance

Through a partnership with Exxact Corporation, we offer a powerful, integrated platform for MedeA atomistic simulations running VASP, LAMMPS and related MedeA modules on NVIDIA Graphical Processing Units (GPUs) and Intel or AMD CPUs. State-of-the-art hardware and design bring affordable, high-performance computing out of the data center and into your office. Optionally, the MedeA materials simulation environment can be pre-installed on the system prior to shipment and is ready to run.

You can also connect to your HPC hardware from a laptop or desktop running the MedeA user interface, where the HPC hardware only hosts the MedeA JobServer and TaskServer services.

Key Benefits

  • Minimal setup time, with little to no IT support required
  • High-Performance GPU Computing without complex hardware setup and Linux system configuration
  • MedeA Environment benefits, including job management and performance monitoring
  • Remote access from anywhere via configured virtual private network (VPN)
  • Workstations are quiet enough for the office, and need no special cooling or electrical requirements
  • Fast, integrated support for tech support and scientific consulting on hardware, OS, and MedeA

Note

We focus here on state-of-the-art GPU-based workstations, but Exxact can also provide HPC data center hardware to run MedeA software, such as CPU and GPU clusters.

Our Partnership with Exxact Corporation

Materials Design is proud to partner with Exxact Corporation to supply cost-effective HPC hardware for materials simulations. We collaborate on validating and benchmarking MedeA software on Exxact’s systems.

Exxact Corporation was founded in 1992, and provides technology solutions that enable many of the world’s top national laboratories, research institutes, universities, startups, and Fortune 1000 companies to conduct cutting-edge artificial intelligence, drug discovery, and advanced engineering simulations, while also powering a host of other HPC, datacenter, and visualization applications.

Exxact HPC Servers

Figure 3 Examples of Exxact VASP Optimized GPU Workstation Tower(a), Rack Mountable GPU Workstation (b), and 4U GPU Server (c)


System Integration

As computational challenges increase in complexity, Materials Design works with Exxact engineers to provide the right balance of computation, networking, storage, and memory in order to deliver cost effective and reliable simulation performance.

Quality Service

Exxact corporation’s extensive HPC expertise and unparalleled customer support allows customers to increase and sustain their computational infrastructure through personalized service, life cycle management, product allocation, and end-of-life product sourcing.

Designed for Performance and Ease of Use

With the MedeA materials simulation environment preinstalled, you can simply unpack your system, connect monitor, keyboard, and mouse, plug it in; and start modeling at a remarkable level of performance, all under your own control, with or without a dedicated data center.

Exxact Corporation MedeA configurations can be designed to be quiet and energy efficient, plug into a standard wall socket, and not require special cooling.

Key Features

Exxact Corporation systems provide high efficiency for all engines supported by the MedeA Environment: :

  • MedeA VASP — Vienna Ab-Initio Simulation Package
  • MedeA LAMMPS — Large-scale Atomic/Molecular Massively Parallel Simulator
  • MedeA GIBBS — Monte Carlo simulation for Fluid properties and Sorption
  • MedeA MOPAC — Molecular Orbital PACkage for fast screening of molecular systems and solids
  • MedeA Gaussian GUI — The standard in Computational Chemistry
  • MedeA PhaseField

A typical configuration can provide a peak performance of well over 3 TFLOPS, is expandable through the addition of compute nodes or GPUs, is accessible via a VPN for secure remote access, and supports access to the MedeA simulation environment via laptop or desktop MedeA clients.

Example Specifications

GPU Tower Workstation

A single workstation in a standard tower case with up to 4 GPUs, up to 56 CPU cores.

Property/Device Value
CPU processor 1x Intel Xeon W-3400 Series
GPU Supports 4x NVIDIA RTX 6000 Ada or 2x RTX 4090/4080 GPUs
Memory Up to 2TB DDR5 ECC Memory
MedeA Version 3.x (most recent)

Rackmountable GPU Workstation

A single workstation in a 2U rack mount chassis with 64 to 128 cores.

Property/Device Value
CPU processor Intel Xeon W-3400
GPU Up to 4x Double-Wide GPUs: RTX 6000 Ada, A800, etc.
Memory 8 DDR5 ECC DIMMs (up to 2TB)
Storage 2x 3.5” and 4x 2.5” Internal Drives
Interconnect 1GBASE-T + 10GBASE-T
MedeA Version 3.x (most recent)

HPC GPU Server

An HPC server in a 4U rack mount chassis with 64 to 128 cores.

Property/Device Value
CPU processor 2x AMD EPYC 7003/7003X CPUs
GPU Up to 8x Double Wide GPU: H100, RTX 6000/5000 Ada, and more
Memory 16 DDR4 ECC DIMM Slots (Up to 4TB)
Storage 8x 3.5” Hot-swap (4x SATA, 4x NVMe)
MedeA Version 3.x (most recent)

HPC Cluster

Call for additional specs and recommendations.

Performance and Scaling

To be completed

Required Modules

  • MedeA Environment

Supported Modules

  • All MedeA components

Find Out More

Learn more about how MedeA can support your work through capabilities such as Databases, Builders, Compute Engines, Forcefields, Property Modules, Analysis Tools, and High-Throughput.

[1]MedeA and Materials Design are registered trademarks of Materials Design, Inc.
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