System Requirements for QuantumATK U-2022.12

The requirements and details below apply to QuantumATK U-2022.12.

  1. QuantumATK should run well on any reasonably modern and updated 64-bit x86 computer with Windows or Linux operating systems. 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 on fairly recent 64-bit processors. 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 poor 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. The solution can then be found in the FAQ. If not, post your 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

QuantumATK runs on any modern 64-bit Intel/AMD architecture.

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 a little more than 2 GB of free space. 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 TCP/IP networking 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, see Installation guide for details.

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

as well as Cray MPI (aprun), although it requires some special tweaking.

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

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 U-2022.12 release of QuantumATK follows the QSC-U 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-U specifications linked above guarantee the support of the following OS:

  • CentOS 7.3.1611+

  • Red Hat Enterprise Linux: 7.3+; 8+

  • Suse Linux Enterprise Server 12.4+; 15+

  • Rocky Linux 8.4+

  • Alma Linux 8.4+

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:

  • CentOS 8.2

  • AlmaLinux 8.6

  • Ubuntu 18.04 LTS, 20.04 LTS

  • openSuse 15.2

Note

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

  • Red Hat 6 and derived distributions are not supported.

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 7.3.1611 / RHEL 7.3

On a completely unpatched, default desktop installation of CentOS 7.3.1611, the following command installs needed system libraries for quantumatk:

sudo yum install libxkbcommon libxkbcommon-x11

If the above install command does not install an appropriate version, you can download the following RPM packages from the official CentOS Vault repositories:

and install them manually with

rpm -U libxkbcommon-0.7.1-1.el7.x86_64.rpm

rpm -U libxkbcommon-x11-0.7.1-1.el7.x86_64.rpm

Ubuntu 18+

On modern Ubuntu systems, libsensors.so.4 is not easily available, but creating a symlink from /usr/lib/x86_64-linux-gnu/libsensors.so.5 to <QuantumATK installation directory>/lib/libsensors.so.4 will work.

On other modern Linux systems, libtinfo.so.5 could be missing as well. If it is not available through an official package, creating a symlink from /usr/lib/x86_64-linux-gnu/libtinfo.so.6 to <QuantumATK installation directory>/lib/libtinfo.so.5 will work.

Both libsensors.so.4 and libtinfo.so.5 are only required when using software rendering.

Alma Linux 8+ / RHEL 8+ / CentOS 8+

It might be necessary to install mesa-libGLU, and if software-rendering is enabled you might need to install lm_sensors-libs and create the symlink-renaming for libtinfo mentioned above.

LIBC version

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