System Requirements

Software Release

Supported Operating Systems
Hardware Requirements
Supported Queueing Systems
Extra considerations for visualization and interacting with Maestro
GPGPU Requirements
System requirements for individual products

Supported Operating Systems

Windows
Mac
Linux

Windows 11

versions 22H2
versions 21H2

Windows 10

versions 22H2
versions 21H2

NOTE: We support English plus internationalized versions of the OS in Spanish, French, German, and Japanese.

All workflows that rely on Desmond are not supported on Windows or Mac platforms, they can only be run on Linux. This includes Molecular Dynamics, IFD-MD, FEP+, WaterMap, and a number of Materials Science workflows.

GPU machine learning applications such as Active Learning Glide and DeepAutoQSAR on GPU can only be run on Linux.

Timeline

We aim to provide support for new operating system versions 3 months after their public release.

Support cannot be provided once an OS platform version has reached "end of life" (EOL). Check with your platform provider for EOL information.

MacOS Ventura (13)
MacOS Monterey (12)
MacOS Big Sur (11)

NOTES:

Once a Mac is upgraded to Big Sur, versions of the Schrödinger suite prior to 2021-1 will not be able to be run.\

Timeline

We aim to provide support for new operating system versions 3 months after their public release.

Support cannot be provided once an OS platform version has reached "end of life" (EOL). Check with your platform provider for EOL information.

RedHat Enterprise Linux (RHEL) 7.8-7.9, 8.4, 8.6, 9.0

Please make sure the listed packages are installed:

Required packages

sudo yum/dnf install <lib>

Rocky Linux 8.6, 9.0

Please make sure the listed packages are installed:

Required packages

sudo yum/dnf install <lib>

CentOS 7.8 - 7.9

Please make sure the listed packages are installed:

Required packages

sudo yum install <lib>

Ubuntu 20.04 LTS and 22.04 LTS

Please make sure the listed packages are installed:

Required packages

sudo apt-get install <lib>

NOTES:

All supported distributions have a glibc of 2.12 or greater.

If using NFS, file locking must be enabled.

Timeline

We aim to provide support for new operating system versions 6 months after their public release.

Support cannot be provided once an OS platform version has reached "end of life" (EOL). Check with your platform provider for EOL information.

Hardware Requirements

	Required	Strongly Recommended
Processor (CPU)	x86_64 compatible processor (Apple silicon M-series processors are supported)	For large jobs, computing on a cluster with a queueing system is recommended, with the following hardware components: A highly capable file server for the external network. Shared storage for the intra-cluster network, to reduce traffic to and from the external network. Fast processors, large memory, and high-quality motherboards and network interfaces, especially on the management nodes.
System memory (RAM)	4 GB memory per core
Disk space	18 GB disk space for software installation; 400-500 GB if databases (PDB, BLAST, etc.) are also installed	60 GB minimum scratch disk space for running jobs 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. 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. Requirements for working from home

To view a list of upcoming infrastructure projects that may require changes from your IT team click here.

Supported Queueing Systems

To run jobs on a remote host, a queueing system is required. The following queueing systems are supported:

PBS Pro
Grid Engine, including SGE, Open Grid Scheduler, and Univa GE, minimum version 6.2
LSF, minimum version 7.0.2
Slurm, minimum version 2.1 (minimum version 18.08.2 for remote license checking, see Configuring Remote License Checking)
Torque

Supported Features

Queuing system	License Checking	Native GPU support version
PBS Pro	Yes	11.0
LSF	Yes	9.1
Univa Grid Engine	Yes	8.1
Sun Grid Engine, Open Grid Scheduler	Yes	None
Torque	No	2.5.4
Slurm	Yes	2.2

See Setting Up License Checking for Queueing Systems for more information on setting up license checking.

Extra considerations for visualization and interacting with Maestro

GPU

We recommend using a graphics card that supports hardware-accelerated OpenGL with at least 1GB onboard memory and an up-to-date vendor-supplied graphics driver.

Network file share

Using a networked file share mounted via CIFS (Samba) is not recommended, as Maestro projects use SQLite databases that have locking dependencies not typically available on them.

Mouse

We recommend using a 3-button mouse with a scroll wheel.

3D stereo display

For a 3D stereo display, we recommend Looking Glass Monitors.

Remote display

A local installation of Maestro on your laptop or workstation will always run better than running it from a remote compute resource. If you need to run Maestro remotely, various protocols exist for virtual desktops with varying degrees of compatibility with OpenGL, Qt, and other graphics dependencies that Maestro has. Support for such protocols is outside of our control.

We strongly recommend against running Maestro via basic X11 forwarding, e.g., via “ssh -X workstation”, as the performance will be poor.

Coupling an up-to-date version VirtualGL (www.virtualgl.org) with a remote desktop protocol can make a remote session almost as responsive as a local environment. Once installed, you will launch Maestro as:

vglrun $SCHRODINGER/maestro

Typical “compute nodes” on HPC environments often do not have high quality graphics cards and are not optimal for running Maestro; their graphics hardware is often dedicated to GPU computing.

GPGPU Requirements

(General-purpose computing on graphics processing units)

Listed here are the GPU computing requirements for Desmond, Deep AutoQSAR, FEP+, GPU Shape, and WaterMap.

Requirements for Jaguar, Active Learning and other products can be found on their individual pages below.

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

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

We support only the NVIDIA 'recommended / certified / production branch' Linux drivers for these cards with minimum CUDA version 12.0.

For information on pre-configured Schrödinger compatible GPU boxes see MD Compatible Systems and FEP+ Compatible Systems.

Standard support does not cover consumer-level GPU cards such as GeForce GTX cards.
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.