System Requirements

The requirements and details below apply to QuantumATK X-2025.06.

  1. QuantumATK should run well on any modern Windows or Linux-based system capable of running amd64/x86_64 binaries. Note that the QuantumATK simulation engines and the NanoLab GUI both run fine on a laptop, but simulating or visualizing complex systems with many atoms can consume a large amount of computational or graphical resources.

  2. The ideal platform for running larger simulations is a cluster or a powerful workstation. Most QuantumATK simulations run best if executed in parallel. A huge amount of nodes is not always needed; even parallelizing over 3-4 nodes gives a significant performance improvement. QuantumATK also takes full advantage of multicore processors. Note that MPI parallelization and multicore threading is available with both the Windows and Linux versions of QuantumATK.

  3. NanoLab runs best on a machine with a graphics card with hardware acceleration. A dedicated card from e.g. NVIDIA or AMD is best for proper 3D graphics performance, but also integrated cards like Intel HD work fine, as long as the corresponding vendor drivers are installed. On Linux, software-rendering using Mesa drivers will work, but can lead to sub-optimal performance in the builder tools.

If QuantumATK fails to run on your system, it is likely that a similar problem has already been reported and solved. Try to search in older posts or write about your own problem on the Forum, with as many details as possible, including the exact software version (for Linux, also the exact distribution) and any error messages that appear, and we will try to find a solution. More customer support can be found at Synopsys’s SolveNetPlus.

Detailed Requirements

CPU

Any modern system capable of running amd64/x86_64 binaries should be able to run QuantumATK. Multiple CPU cores (4+) are recommended for a pleasant user experience and for running any simulations.

Memory

The memory required to run a QuantumATK simulation depends very strongly on simulation parameters and the system treated. For large-scale production simulations on a cluster or workstation, we recommend at least 8 to 16 GB memory per MPI-process.

Hard Drive Space

The QuantumATK package itself requires about 7 GB of free space on disk. A configuration folder with examples is created in the user’s home directory, it is threrefore recommended to have at least 1 GB of free space available in the home directory. Temporary files are created while simulations are running, and also the final data files can require substantial amounts of disk space.

Graphics

NanoLab relies on OpenGL and shader technology for fast rendering of 3D graphics, and optimal graphics performance requires a hardware accelerated OpenGL driver, using either a dedicated GPU or a motherboard-integrated card. Software-emulated OpenGL may be also be used to run NanoLab, but 3D performance will be worse in most cases.

  • The minimal required version of OpenGL (GLSL) for using shaders is 2.1 (1.20).

  • Use vendor drivers (NVIDIA, AMD, Intel, etc.) for optimum shader support.

  • Intel Iris XE integrated graphics cards are known to have issues running QuantumATK. See Graphics in QuantumATK for suggested solutions.

For more information on graphics settings in QuantumATK, see Graphics in QuantumATK.

For more info on running QuantumATK in virtual or remote machines, see Running QuantumATK on a Virtual Machine.

Network

Running QuantumATK requires that the usual networking stack is installed and enabled. By default, the SCL license system used by QuantumATK must be allowed to receive incoming connections on port 27020 (TCP+UDP). On Windows, the user will normally be asked to accept this exception to the Windows firewall rules the first time the application is launched, but if specific firewall software is used, you may need to create the rules manually. The latter may also be the case on Linux, especially if enhanced security features are enabled. QuantumATK and SCL also communicate through a second port, which by default is chosen dynamically for each session. To ease firewall configuration, this additional port may also be manually specified.

Parallel Execution

Both the Linux and Windows versions of QuantumATK are compiled against the Intel MPI library and support OpenMP. Running QuantumATK in parallel should preferentially be done using the Intel mpiexec.hydra binary that is shipped with the software. Alternatively, we have successfully tested parallel operation under

You can try to use more modern Intel MPI libraries and executables installed in your cluster environment. Usually, a cluster provides a module loading system for this purpose.

GPU Acceleration

QuantumATK supports GPU acceleration via CUDA. The following requirements apply:

  • GPU Models: NVIDIA GPUs with compute capability 7.0 or higher.

  • Driver: compatible with CUDA 12.2.

  • Operating System: Linux (Windows is not supported).

QuantumATK has been tested on V100, A100 and H100 GPUs. Other NVIDIA GPUs with compute capability 7.0 or higher should also work, but for best performance GPUs with FP64 capability are recommended.

Specific Platform Requirements

In general, QuantumATK follows the software foundation and Qualified System Configuration (QSC) to which all Synopsys products adhere. The current QSC specification can be found on the Synopsys web page. The X-2025.06 release of QuantumATK follows the QSC-X foundation.

Windows

QuantumATK has been successfully tested on 64-bit editions of Microsoft Windows 10 and 11.

Note

Windows 7 is no longer supported.

It is not possible to run a terminal-based QuantumATK session via a remote network connection.

Linux

The QSC-X specifications linked above guarantee the support of the following OS:

  • CentOS: 7.3.1611+

  • AlmaLinux 8.4+; 9.1+

  • Red Hat Enterprise Linux: 7.3+; 8+; 9.1+

  • Suse Linux Enterprise Server 12-SP5+; 15-SP2+

  • Rocky Linux 8.4+; 9.1+

Additionally, QuantumATK typically runs on all modern Linux distributions without problems, provided all the latest updates are installed, and has been successfully tested on the following popular Linux distributions:

  • Ubuntu 20.04 LTS, 22.04 LTS, 24.04 LTS

Note

  • Long term support (LTS) versions are always recommended.

The QuantumATK package is fully self-contained, and in general you should not need to install any additional libraries. However, some required libraries may not be present by default on all Linux installations. These may typically be installed using the system package manager.

Distribution specific installation steps

CentOS 7.3 / RHEL 7.3 / SLES 12.5

The QSC-X releases of QuantumATK support these rather ancient operating systems again. However, the support for these operating systems will be discontinued in future QSC specifications.

It can happen that you encounter a GLX error at startup of QuantumATK stating: Could not initialize GLX. In this case, you need to switch to the bundled fallback software rendering option (see Graphics in QuantumATK).

In case of any startup errors related to xcb, see the note below.

AlmaLinux 8.4 / RHEL 8.4 / SLES 15.3

On a completely unpatched, default desktop installation of AlmaLinux or SUSE Linux Enterprise Server 15 SP3, the program should work with no additional steps required.

Note on using the bundled MESA openGL libraries

When using the bundled fallback software rendering option (see Graphics in QuantumATK), libsensors.so.4 is required. The library should be available in an official package named lm_sensors-libs, but it might come in a slightly version: libsensors.so.5. Creating a symlink from /usr/lib/x86_64-linux-gnu/libsensors.so.5 to <QuantumATK installation directory>/lib/libsensors.so.4 will work.

Troubleshooting xcb related startup errors

In case of any error related to xcb, such as:

qt.qpa.plugin: Could not find the Qt platform plugin "xcb" in "/path/to/libraries"
This application failed to start because no Qt platform plugin could be initialized. Reinstalling the application may fix this problem.
Available platform plugins are: eglfs, linuxfb, minimal, minimalegl, offscreen, vnc.

the problem is probably a missing dependency of the xcb plugin of Qt. You can identify the missing binary by starting QuantumATK from command line with an additional environment variable:

QT_DEBUG_PLUGINS=3 /path/to/installation/bin/quantumatk

On Ubuntu 20.04 systems, for example, the missing library could be xinerama (libxcb-xinerama.so.0), which is available through the official package libxcb-xinerama0.

LIBC version

Make sure your Linux system has glibc 2.17 or later available.