Setting the Control Parameters

The lis-file ctl.lis is used to define all simulation parameters. All other lis-files are data-files of your simulation model. In Chapter 4 a detailed description of all control parameters in ctl.lis is given. For our first run we are only interested in a few settings:

1.

the number of nodes to use,

2.

the time step intervals for data output and restart saves, and

3.

the directory path for output files.

In the following listing of ctl.lis two nodes are requested for calculation. Every 100 integration steps a full set of energies and coordinates is written to a newly created output file (ASCII). This is called an analysis step. The energies of all intermediate integration steps are added also to this file. The filename of an EGO-output file is built of a number with leading zeroes and the extension .ego (e.g. 00000451.ego). In our example the simulation uses an integration time step of 1fs and performs 5000 integration steps. This will lead to 50 EGO-output files (00000000.ego, ..., 00000049.ego). Every 10 analysis steps, that is in our case every 1000 integration steps, a restart file (restart.lis) is written. This restart file can be used to recover from an unexpected interruption of the calculation (see Section 2.6).

The output directory is specified as ../out/. The trailing slash is necessary for EGO. If this directory does not exist, EGO will create it.

There are a lot of other Control Parameters which will be discussed in detail in Chapter 4.