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Schrödinger MS Compatible Systems

Desmond: High­Performance Molecular Dynamics Simulations for Materials Analysis and Optimization
Molecular dynamics (MD) simulations can provide critical insight into the structure and dynamics associated with materials performance for diverse applications enabling advanced technologies. Condensed phase chemical systems can have equilibration and correlation timescales that are computationally demanding to simulate, posing a practical bottleneck for applying MD techniques for materials simulation in academic, industrial, and government labs. The combination of a high­performance MD code, together with continuously advancing computer hardware technologies, can make atomistic simulations for complex chemical systems tractable in modest time scales, expanding the adoption and impact of MD simulations for materials science. Desmond (created by D. E. Shaw Research) provides an unprecedented combination of parallel scalability, simulation throughput, and scientific accuracy.
Accelerating Materials MD Simulation with GPUs
GPU computing has been widely used to accelerate compute­intensive simulations and push the boundaries of analysis and discovery. The many­core platform of NVIDIA Tesla GPUs provides the computational power far outpacing that of the typical CPU. Scientists and engineers can achieve supercomputer scale performance from their own desktop or HPC/data center to run larger systems, many more systems or for longer simulation timeframes. Exxact Corporation has teamed up with Schrödinger to design a series of GPU computing systems that provide optimum price performance for Desmond users in materials science. The exceptional simulation throughput of Desmond MD running on GPU, and the accuracy of thermophysical property prediction (e.g. glass transition temperature, Tg) using Schrödinger force­fields and MD workflows are illustrated in the Figures below (left and right, respectively).
Figure (Left): Desmond MD throughput on GPU for a system of roughly 25K atoms with the lowest performance showing 175 ns/day using a NVIDIA K20 GPU card (NVT); (Right) Comparison of experimental and Desmond­GPU MD calculated glass transition temperatures(Tg) for diverse systems computed using the OPLS2005 force­field, and the Thermophysical Property module in the Schrödinger MS Suite [40 ns equilibration, 20 K temperature intervals, bilinear interpolation]
Schrödinger MS Suite and Desmond MD Compatible System Highlights
• Designed to meet the requirements for Desmond GPU MD Computing and the Schrödinger Materials Science Suite MD workflows (EOS calculations and thermophysical properties, solubility parameters and explicit mixing simulations, elastic constants, and mechanical properties, etc.)
• 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/MD Power Workstations
MD Workstation MD Power Workstation
Quantum TXR501-0032R Quantum TXR416-1000R
• 1x Intel Core i7-5820K CPU
• 1x NVIDIA Tesla K20/K40 or Quadro P5000 GPU
• 1x NVIDIA Quadro K620 (for Graphics/Visualization)
• 32GB 2133MHz system memory, expandable up to 64GB
• Maestro quad-buffered OpenGL Stereo via NVIDIA 3D Vision technology and glasses
• 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, V100, K20, K40, K80, M40 or M60 GPUs
• 1x NVIDIA Quadro K620 (for Graphics/Visualization)
• 128GB DDR4 2133MHz system memory, expandable up to 1TB
• Latest Schrödinger Software Suite preinstalled, tested, and optimized
• CentOS 7
• 3 year warranty
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MD 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, V100, 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, V100, 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 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/V100 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/V100 SXM2 GPUs
• 128GB DDR4 2400MHz system memory or more
• Latest Schrödinger Software Suite preinstalled, tested, and optimized
• CentOS 7
• 3 year warranty
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The Exxact GPU Solution Advantage
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.