Need help in moltemplate files

LAMMPS LAMMPS General Discussion
1

Hi,
I am trying to create all necessary files for running simulation on magnesite. I used buckingham potential parameters for that mineral and wrote all of the coefficient parameters in the proper places of magnesite.lt file. But, I am going to run the system.lt files, then it is saying that there are no atoms in the data file. Woulf you like to help me solving that problem? I have attached both magnesite.lt and system.lt files here for your convenience. Thank you.
Sincerely,
Akash Talapatra
Virginia Tech
Magnesite.lt (2.1 KB)
system.lt (1.3 KB)

2

This is a question for @jewettaij, the author of moltemplate.

3

Thank you for your response. How could I reach to him?

4

In system.lt the closing bracket for defining the boundary should be before making the Magnesite

write_once("Data Boundary") {
   0.0  48.0342  xlo xhi
   0.0  48.0342  ylo yhi
   0.0  48.0342  zlo zhi
}
magnesite  = new Magnesite [10].move(0.00, 0.00, 3.10342) 
                           [10].move(0.00, 3.10342, 0.01) 
                           [10].move(3.10342, 0.01, 0.01)

The following is generated using the files below and the command line input

moltemplate.sh -atomstyle full system.lt

example
example694×740 102 KB

forcefield.lt (819 Bytes)
Magnesite.lt (861 Bytes)
system.lt (283 Bytes)

1 Like
5

My use of @jewettaij in the response should already have triggered sending him an email through the notification system of the Discourse forum software. But that is no longer required, since @tjbarrett has already debugged your files and gave you a suggestion how to correct your files.

6

Than you so much for your help to solve my issue.

7

Thank you sir for your response.