The INPUT_FILEΒΆ
Also called Master Input Configuration file and it is named d_ata.input by default. Before D_ATA program can be operated, at least one input configuration file must be provided and defined in the INPUT_FILE.
Below shows an example of INPUT_FILE, which contains three configuration files, conf1.xyz, conf2.xyz and conf3.xyz. Each file can contain either a single atomic configuration or a collection of configurations such as atomic trajectories obtained from molecular dynamics (MD) simulations.
3
usr/name/conf1.xyz
usr/name/conf2.xyz
usr/name/conf3.xyz
When D_ATA is run, it reads the first configuration in the first file entry and carry out atom typing. After that D_ATA will carry out atomic interaction analysis and assumes all other configurations have the same atom sequences as the first one and there is no breaking and forming of bond (a classical, non-reactive simulation).
Note
If the Program Mode is set to 1 (Option 2 from the CONTROL_FILE), D_ATA will read input files in succession and carry out independant atom typing only and write out the atom types in different csf files. This means conf1.xyz, conf2.xyz, etc. do not have to be similar configurations and no interaction analysis will be carried out.