To start using Tramonto we recommend that you take the following steps after installing the software:
1. Proceed to the directory Tramonto/Examples in your local copy of the software.
2. Choose an example that is similar to a problem you are interested in. For
help selecting a suitable example problem to study, see the short descriptions on the
Tabulated Examples page.
3. Run the example problem of your choice, and study the output files produced by Tramonto (use links below to intepret output files).
Note that when compiled, the executable (called 'dft') is placed in the directory Tramonto/build_directory/src where the build_directory is
specified by the user (see the Installation Guide for further instructions).
The command needed to execute tramonto depends on the type of mpi libraries in use. A few possibilities are :
4. Now you are ready to study the input files associated with your example problem using the links below that describe
various files and parameters in detail.
5. Finally modify the input file as needed to set up a calculation for a system of interest to you.
Note that depending on the complexity
of your problem you may need to use arc-length continuation algorithms to establish a suitable initial guess
for your studies.
6. If you need more information on the theories that have been implemented in the Tramonto software, please
obtain a copy of the original references listed on the Tramonto/capabilities page.
If you are interested in algorithms under the hood of Tramonto or would like to know about previous applications
studied using the code, visit the Publications page.
- mpirun -np 16 ~/path_to_Tramonto/Tramonto/build_directory/src/dft
- mpirun -np 16 ~/path_to_Tramonto/Tramonto/build_directory/src/dft your_input.dat (replace dft_input.dat with a file name of your choice)
- mpiexec -n 16 ~/path_to_Tramonto/Tramonto/build_directory/src/dft
- ~/path_to_Tramonto/Tramonto/build_directory/src/dft (single processor execute will work on most platforms)
User's Guide: dft_input.dat
The default primary input file for Tramonto is dft_input.dat. Various parameters are described in this section. Other
input files that may be needed are listed below. Note that in dft_input.dat, all lines containing data
begin with an @ symbol signaling the code to begin
reading data. Arbitrary numbers of blank lines or comments may be inserted following the data since
everything after the needed data is treated as a comment. Numerous comments are included in the templates provided
in the Tramonto/Examples/* directories. These comments are meant to assist the user in setting up the
input file. Note that the input procedure for dft_input.dat is based on the variables being entered in a preset order.
So, all lines must be present even if some variables are not needed. The input data is split into different logical categories
described in the links here.
User's Guide: other input files
- dft_surfaces.dat: define surface types, positions, and charge.
- poly_file: define polymer connectivity.
- Cr_file: direct correlation function file for CMS DFT calculations.
User's Guide: Tramonto output files (principle output)
A variety of files are generated by the Tramonto code. They can be split into two categories - principle output and debugging output. The latter are only
printed when the code is operating in VERBOSE (see Iwrite parameter) mode for the purposes of debugging.
The principle output files are dft_dens.dat, dft_output.dat, dft_out.lis, and dft_time.out. Various output files are described further below.