Thermocalc v2017b

Thermo-Calc has over the past 30 years gained a world-wide reputation as the best and most powerful software package for thermodynamic calculations. It is widely used for a variety of calculations including calculating:

  • Stable and meta-stable heterogeneous phase equilibria
  • Amounts of phases and their compositions
  • Thermochemical data such as enthalpies, heat capacity and activities
  • Transformation temperatures, such as liquidus and solidus
  • Driving force for phase transformations
  • Phase diagrams (binary, ternary and multi-component)
  • Solidification applying the Scheil-Gulliver model
  • Thermodynamic properties of chemical reactions
  • And much, much more…

Thermocalc has been funded on this service by a specific research group and is not generally available; this help page has been made available for information only.

Accessing the software

To load the module:

$ module load apps/thermocalc/v2017b

It is not possible to use Thermocalc directly on compute nodes as a batch process, however it is possible to use the Thermocalc SDK from your own code on compute nodes.

To launch the GUI:

$ Thermo-Calc.sh

Linking Thermocalc SDK

It is not possible to use Thermocalc directly on the batch system, however it is possible to use the Thermocalc SDK from your own applications running on the batch compute nodes. You can link against either the gfortran or ifort version of the SDK.

gfortran

To link your own code against the gfortran Thermocalc SDK, you should use something like the following line in your Makefile:

# Libraries Linker Option

LIB             =       -lc -lm $(TC71_HOME)/SDK/TQ/libtq-linux-x86_64-gfortran-9.8.11461.so

ifort

To link your own code against the ifort Thermocalc SDK, you should use something like the following line in your Makefile:

LIB             =       -lc -lm $(TC71_HOME)/SDK/TQ/libtq-linux-x86_64-ifort-9.8.11461.so

The name of these libraries changes with every release, so please ensure that you are linking against the correct library name for the version you are using before logging a service desk ticket.

Ensure that the Thermocalc module is loaded when running or compiling your application. See the Licensing Issues section for restrictions on using this application.

Accessing Previous Versions

Wherever possible, previous versions of this application will be retained for continuity, especially for research projects that require a consistent version of the software throughout the project. Such versions, however, may be unsupported by IT Services or the applications vendor, and may be withdrawn at short or no notice if they can no longer run on the cluster - for example, essential operating system upgrades may be incompatible with old versions.

A previous version of this application is recorded below:

Known Problems & Limitations

  • The graphical components of Thermocalc (e.g. the post-processor) must only be run on the bbgui logon node.

Licensing Issues

The licenses for this software are only accessible by members of the School of Metallurgy and Materials. 

If you require access to the software, please contact the IT Service Desk for details. We will then check that you are in the appropriate department before giving access to the software.

Other Information

The Support Level for this software is P2.

The Thermocalc website has more information on this application.


Last modified: 15 December 2017