Prime
System Requirements
GPGPU Requirements
(General-purpose computing on graphics processing units)
We support the following NVIDIA solutions:
| Achritecture | Server / HPC | Workstation |
| Maxwell |
Tesla M40 Tesla M60 |
|
| Pascal |
Tesla P40 Tesla P100 |
Quadro P5000 |
| Volta |
Tesla V100 |
|
| Turing |
Tesla T4 |
Quadro RTX 5000 |
| Ampere |
Tesla A100 |
RTX A4000 RTX A5000 |
Deprecated
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Support for the Tesla K20, and Tesla K40 and Tesla K80 cards is deprecated. While we still expect our GPGPU codes to run, NVIDIA has deprecated support for these cards in the CUDA 11.2 toolkit.
Notes
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We support only the NVIDIA 'recommended / certified / production branch' Linux drivers for these cards with minimum CUDA version 12.0.
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For information on pre-configured Schrödinger compatible GPU boxes see MD Compatible Systems and FEP+ Compatible Systems.
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Standard support does not cover consumer-level GPU cards such as GeForce GTX cards.
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If you already have another NVIDIA GPGPU and would like to know if we have experience with it, please contact our support at help@schrodinger.com.
To use Prime for homology modeling, you must install or have access to the PDB, the BLAST program and associated sequence databases, and the HMMER program and Pfam database. The required third-party programs, the BLAST database for web-based searching, and the Pfam database are provided in the download and on DVD, and are installed automatically when you install the software.
If you install the third party products and databases from the DVDs supplied by Schrödinger, you must run the INSTALL script for each DVD. Do not change DVDs while the INSTALL script is being executed: if you do, the script will fail.
Use of PSIPRED is also highly recommended for secondary structure predictions and for GPCR modeling. PSIPRED is not available on Windows. PSIPRED is not distributed as part of the Schrödinger software package—see Installing Prime Third-Party Software and Databases on Linux for information on obtaining and installing this program on Linux.
Information on the third-party software and databases can be found at the following locations:
The following topics provide installation and setup information.
Installing Local Copies of the Prime Third-Party Software and Databases
Setting Environment Variables for the Prime Third-Party Software and Databases