The configuration of MTDATA will be of little interest for most, but have a look at the CONFIGURATION VARIABLES.

The configuration files

Basic use of mtdata is controlled by the PATH and MTDATA_Prefix system variables, these can be set for example in your .bashrc file, or for a single session on the command line, in addition there are three configuration files which mtdata will search for at start up :

The Configuration Variables

The two configuration variables of greatest interest (apart from METAFILE, which is dealt with in another section) have just been described. There are a number of them more or less usefull, which you give a value by typing:

Note that you have to press twice Return to get back to the prompt.

One you may want to know about is STAGE_1. You can set it to 'new' ( [STAGE_1=new ) if you want to use the most recent version of this algorithm.
It is a bit more accurate (however, the precision concerned is far above the one we are concerned with, which is not the case of people working with gaseous systems), but also more robust. I actually found a case in which a calculation producing really weird results with the 'old' algorithm gave more sensible ones with the new one.
If ever you get interested in using the other configuration variables, you will find their names and possible values in the Handbook.

Output of MTDATA

For session of mtdata it is useful to create a new directory (mkdir example-mtdata) and enter it (cd example-mtdata) before running the command (mtdata). Mtdata will generously create many files for your convenience.

Typically, these are:

You can get rid of these in most cases. For more clarity, you can create separate subdirectories for your mpi files, results etc..

New Databases

All the databases we have should appear on each of the linux machines available. It is possible to run different versions of mtdata with different license files. Different versions of mtdata can be used by changing the path to the mtdata directory, these can usually be found (in ptgroup) in the /opt directory.

PT-group 2015 Thomas Sourmail and Mathew Peet, Cambridge. Please email feedback !