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Amber

License information

Amber is licensed software. All academic use of Amber is covered by the CSC license, also for non-Finnish academic users. See more details in the CSC documentation.

AmberTools is free software distributed under the GNU General Public License with a few components licensed differently. Amber itself has a separate license though.

Note that from April 15, 2023 license fees for Amber will change and Amber will become free for all not-for-profit use. There is currently no clear definition of what is meant with not-for-profit users (e.g., what for academic projects with an industry partner who can make money from the IP generated with the help of Amber experiments).

Some information about all this is available on the Amber download page.

User documentation

Users who have their own Amber license can download and install the software for themselves in their project space.

See also the instructions in the technical documentation further down the Amber page in the LUMI Software Library.

AmberTools is free but it still requires a registration to download the source files which is why those need to be downloaded manually also at the moment if you intend to install the software yourself.

In addition to this version installed with EasyBuild, a pre-installation maintained and supported by CSC is available under /appl/local/csc. For usage instructions, see the CSC documentation. Note that the CSC license allows only academic use by not-for-profit institutes and universities. Access to the executables does not automatically mean that you can use the package legitimately.

We are interested in feedback, especially for the GPU version, where AMD developed the port.

User-installable modules (and EasyConfigs)

Install with the EasyBuild-user module: 

eb <easyconfig> -r
To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider Amber/<version>.

EasyConfig:

Technical documentation

General information

Amber 22 can support AMD GPUs, but it still requires a patch with additional files that has to be downloaded separately.

Amber 24 has native support for AMD GPUs.

EasyBuild

Amber 22 for cpeGNU 22.08, CPU version

  • This corresponds to the EasyConfig Amber-22.0-cpeGNU-22.08-AmberTools-22.3.eb.

  • The EasyConfig took some inspiration from the EasyBuilder ones, but is mostly developed by the LUMI User Support Team, with some more GUI-oriented features disabled.

  • When installing using this EasyConfig, the user should provide the Amber22.tar.bz2 and AmberTools22.tar.bz2 files in a place where EasyBuild can find them (e.g., in the current directory if you add -r . to the EasyBuild command line, or you can look for the first directory in $EASYBUILD_SOURCEPATH, create the subdirectory a/Amber in that directory and put the source files in that a/Amber subdirectory).

    EasyBuild cannot download these files automatically as a registration is required.

Amber 22 for cpeGNU 22.08 with GPU support

  • This corresponds to the EasyConfig Amber-22.0-cpeGNU-22.08-AmberTools-22.3-GPU.eb.

  • The EasyConfig builds upon the CPU one.

  • When installing using this EasyConfig, the user should provide the Amber22.tar.bz2 , AmberTools22.tar.bz2 and amber_amd.23jun22.tar.bz2 files in a place where EasyBuild can find them (e.g., in the current directory if you add -r . to the EasyBuild command line, or you can look for the first directory in $EASYBUILD_SOURCEPATH, create the subdirectory a/Amber in that directory and put the source files in that a/Amber subdirectory).

    EasyBuild cannot download these files automatically as a registration is required.

Amber 24 for cpeGNU 23.09 with GPU support

  • This corresponds to the EasyConfig Amber-24.0-cpeGNU-23.09-AmberTools-24.0-rocm.eb.

  • When installing using this EasyConfig, the user should provide the Amber24.tar.bz2 and AmberTools24.tar.bz2 in a place where EasyBuild can find them (e.g., in the current directory if you add -r . to the EasyBuild command line, or you can look for the first directory in $EASYBUILD_SOURCEPATH, create the subdirectory a/Amber in that directory and put the source files in that a/Amber subdirectory).

    EasyBuild cannot download these files automatically as a registration is required.

Archived EasyConfigs

The EasyConfigs below are additonal easyconfigs that are not directly available on the system for installation. Users are advised to use the newer ones and these archived ones are unsupported. They are still provided as a source of information should you need this, e.g., to understand the configuration that was used for earlier work on the system.