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Workstation Graphics and HPC Solutions  


Schrödinger MD Compatible Systems

Schrödinger MD Compatible Systems
GPU Workstations and Servers
Desmond: High-Performance Molecular Dynamics Simulations for Biomolecular System
Many biological phenomena of scientific and pharmaceutical interest occur on time scales that are computationally demanding to simulate. A high-performance Molecular Dynamics code, together with continuously advancing computer hardware technologies, can be used to perform simulations on time scales that illuminate these important biological processes. Desmond, created by D. E. Shaw Research, provides an unprecedented combination of parallel scalability, simulation throughput, and scientific accuracy to achieve these goals.
Accelerating MD Simulations with GPUs
GPU computing has been widely used to accelerate compute-intensive simulations and push the boundaries of discovery. The multi-core platform of NVIDIA Tesla GPU provides the computational power far outpacing that of the typical CPU. Scientists and developers can access supercomputer scale performance to run later systems, more system or longer simulation timeframes.
Exxact Corporation teams up with Schrödinger to design a series of GPU computing systems that provide optimum price performance for Desmond and FEP+ users.
Figure 1: Comparison of GPU and CPU performance (ns/day) vs number of atoms (thousands) in sample simulations using the average of NVT and NPT ensembles. In general, using GPUs improve performance by 1-2 orders of magnitude compared to CPUs.
Schrödinger MD and FEP+ Compatible System Highlights
• Designed to meet the requirements for Molecular Dynamics GPU Computing or highly complex Free Energy Perturbation (FEP) calculations
• Optimized to meet or exceed the published performance numbers
• Preinstalled Desmond GPU computing solutions, designed in collaboration with Schrödinger
• Save time from installing, optimizing, and validating
• Fully customizable to meet your budget
We enjoy a close relationship with Exxact - especially their sales and support teams. We partner with them not only for GPU workstations and to power our in house GPU cluster, but also to test and validate next generation GPU hardware. Our computational demands are growing exponentially and Exxact has consistently provided reliable systems and expertise.
- Shane Brauner, IT Director , Schrödinger
NVIDIA CUDA-enabled GPU Accelerators offer computational chemists and biologists significantly higher simulation performance when compared to CPUs. As an NVIDIA Elite Solution Provider, Exxact Corporation has designed a series of GPU systems that are compatible and optimized for life science applications, such as Schrödinger’s Desmond. Researchers can benefit from a range of system configurations with preinstalled applications that are ready to tackle the most compute-intensive scientific tasks right out of the box.
- Mark Berger, Senior Alliance Manager, Life & Material Sciences, NVIDIA Corporation
MD/FEP+ Workstations
MD Workstation FEP+ Workstation
Quantum TXR501-0032R Quantum TXR411-0128R
• 1x Intel Core i7-5820K CPU
• 1x NVIDIA Tesla K20/K40 GPU
• 1x NVIDIA Quadro K620 (for Graphics/Visualization)
• 32GB 2133MHz system memory, expandable up to 64GB
• Latest Schrödinger Software Suite preinstalled, tested, and optimized
• CentOS 7
• 3 year warranty
• 2x Intel Xeon E5-2620 v4 Broadwell CPUs
• 4x NVIDIA Tesla P40, P100, K20, K40, K80, M40, or M60 GPUs
• 1x NVIDIA Quadro K620 (for Graphics/Visualization)
• 128GB DDR4 2133MHz system memory, expandable up to 512GB
• Latest Schrödinger Software Suite preinstalled, tested, and optimized
• CentOS 7
• 3 year warranty
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MD/FEP+ Servers
Medium Density Server High Density GPU Server
Quantum TXR210-0064R Quantum TXR411-1500R
• 2x Intel Xeon E5-2650 v4 Broadwell CPUs
• Up to 4x NVIDIA Tesla P40, P100, K20, K40, K80, M40, or M60 GPUs
• 64GB DDR4 2133MHz system memory or more
• Latest Schrödinger Software Suite preinstalled, tested, and optimized
• CentOS 7
• 3 year warranty
• 2x Intel Xeon E5-2650 v4 Broadwell CPUs
• Up to 10x NVIDIA Tesla P40, P100, K20, K40, K80, M40, or M60 GPUs on a single root complex
• 128GB DDR4 2400MHz system memory or more
• Latest Schrödinger Software Suite preinstalled, tested, and optimized
• CentOS 7
• 3 year warranty
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MD/FEP+ Tesla Pascal SXM2 Servers
Medium Density Server High Density GPU Server
Quantum TXR111-2000R Quantum TXR411-3000R
• 2x Intel Xeon E5-2650 v4 Broadwell CPUs
• Up to 4x NVIDIA Tesla P100 SXM2 GPUs
• 64GB DDR4 2400MHz system memory or more
• Latest Schrödinger Software Suite preinstalled, tested, and optimized
• CentOS 7
• 3 year warranty
• 2x Intel Xeon E5-2650 v4 Broadwell CPUs
• Up to 8x NVIDIA Tesla P100 SXM2 GPUs
• 128GB DDR4 2400MHz system memory or more
• Latest Schrödinger Software Suite preinstalled, tested, and optimized
• CentOS 7
• 3 year warranty
View Spec View Spec
As a solution provider of Desmond systems, Exxact develops turnkey solutions in collaboration with Schrödinger and hardware partners to provide value-add systems for GPU accelerated Molecular Dynamics simulations. The advantages of Exxact's solutions are:
Tesla Preferred Partner:
As a leading Tesla Preferred Partner with NVIDIA, Exxact Corporation works closely with the NVIDIA Tesla GPU team to ensure seamless factory development and support. We pride ourselves on providing value-added service standards unmatched by our competitors.
Scalable to Your Changing Needs:
Exxact also offers multiple form factors should your computing needs change down the road, minimizing growing pains due to unpredictability.
In-House Engineering and Design:
Exxact GPU systems are built by in-house engineers and individually customizable for peak performance tailored to solving your unique and complex computing challenges.
3 Year Warranty:
Each GPU system is engineer built and meticulously tested for absolute reliability and performance. We stand behind our products by offering 3-year warranty on our Tesla GPU systems, even including parts and labor.
Onsite Support:
Besides remote assistance, Exxact also offers on-site technical support including 8x5 next business day, 24x7 next business day, 24x7x4hr.