When conducting simulations it is often convenient to use the end result of one simulation as the initial condition to a new simulation. However, sometimes you need to generate a fresh initial condition. This can be done from a terminal window by executing the commands given below.
First make a directory where you want your first simulation to be performed. Call
it e.g. ~/Test/
, and go to that directory:
mkdir Test cd TestNext, run the
rumd_init_conf
program (make sure RUMD_home/Tools/
is
in your path):
rumd_init_conf --lattice=fcc --cells=6This command produces a file called
start.xyz.gz
that we will use as the initial configuration.
The flag --lattice=fcc
tells the program to generate a fcc crystal, and
the flag --cells=6
that is should make six unit cells in each direction.
The fcc lattice have four particles in the unit cell, and the final configuration
will have
rumd_init_conf
have many options for generating configurations.
A summary of these can be seen by typing
rumd_init_conf --help
rumd_init_conf
also accept “short arguments” and the command to generating
the fcc lattice simply done with
rumd_init_conf -lfcc -c6