printing to file

If there are no regular intervals but if you know in advance the timesteps when you want to output data, you can use a separate file containing the timesteps, and write:

variable a file timesteps.in
variable b equal next(a)

dump 1 all xyz 5 foo.xyz
dump_modify 1 every v_b

Just adapt this to whatever you want to output. Your timestep.in file would look like this for instance:

1
3
423
5232

If you have minimizations in between, just use reset_timestep and multiple timesteps files.

Arthur

Le 02/06/2014 23:46, Jeeno Jose a �crit :