Article ID: 1460 - Last Modified: January 21, 2013
What kind of computer system do I need to run Schrödinger software?
The minimum hardware requirements are listed in the Installation Guide, but this is not necessarily the optimum hardware configuration, particularly if you are planning to run large modeling jobs. The list below gives some guidelines and recommendations for the choice of hardware.
- A multi-core CPU. Most jobs (Glide, LigPrep, Phase, for example) can be distributed over multiple processors, so the use of a multi-core CPU or a cluster of CPUs is recommended to increase throughput. Desmond and Jaguar (and consequently WaterMap and QSite) use MPI parallel processing. An 8-core CPU is a good choice for Desmond jobs on a single CPU and is large enough for parallel Jaguar and QSite jobs. Note that the number of processors you can actually use is limited by the number of licenses (tokens) that you purchase for the software.
- A faster CPU will give more throughput.
- More memory. 2GB per core is recommended.
- Larger CPU cache is recommended, especially for jobs that process large amounts of data, such as Jaguar and QSite. Increasing the L2 or L3 cache size for these jobs is more important than a small increase in CPU speed.
- Faster local disk access is important for jobs that read a lot of data. For example, using SSD, a disk with a higher speed (e.g. 10000 rpm), or a disk array that uses multiple controllers and striping can be beneficial. Distributed Phase database searches are particularly limited by contention for disk access. Jaguar and QSite jobs also perform a lot of IO, so faster disk access is important. Local disks are preferred over networked disks for temporary storage (or for data that is used often) because networked disks are affected by network access, bandwidth, and network traffic.
- Adequate cooling and power supply. Laptops or notebooks are not usually a good choice for large jobs because the cooling and power supply can be inadequate. If you run jobs for a long time, you should consider a power supply with backup, in case of outages.
The following considerations might also apply, depending on how you are planning to run jobs.
- For Desmond, a cluster with an Infiniband or Gigabit network is recommended if you want to use more than a single (multicore) CPU. Infiniband gives better scaling with the number of CPUs than Gigabit.
- Some products can use CUDA-based GPGPU computing on Tesla and Fermi graphics cards from NVIDIA.
- For Maestro, a dedicated graphics card that supports hardware Open GL, with 1GB on-board memory is recommended. Our testing shows that NVIDIA Quadro and GeForce cards and higher-end ATI Radeon HD cards are capable of displaying Maestro, with the appropriate drivers.
- If you want to run Maestro using hardware stereo, a stereo-capable graphics card (quad-buffered stereo) and monitor is required.
Once you have the hardware, you should install one of the supported operating systems, which are listed in the Installation Guide and on the Download Center. You might also have to install additional libraries, which are listed in the Installation Guide. You should also ensure that the proprietary graphics driver is installed, in a recent version.
Keywords: configuration, system, OS, computer, hardware
#1745: What hardware and software do I need for hardware stereo display using Maestro?
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