I have a snapshot of a relaxed structure in Aluminum. A lammps readable datafile for this system is stored in the attached file with the name data_file. The stored snapshot has a TRICLINIC simulation box. I am confident that this structure is relaxed and should not experience any changes upon further energy minimizations .
I have a very simple task to perform: I would like to read this file using the “read_data” command and perform an energy minimization on the existing structure and save the answer in a dump file. The following script that is also attached as “in.read_data_test” performs this operation. I have attached all the files that are required to replicate this experiment. Please download and use this potential function for Aluminum.
data_file (2.95 KB)
in.read_data_test (982 Bytes)