I want to calculate the elastic constants for a series of atomic structure files, in data format. I tried insert loop command in example/in.elastic like this:
label loop
variable LoopVar loop 3
include init.mod
read_data diamond${LoopVar}.dat
include potential.mod
But I got error messages: Units command after simulation box is defined
Then I displaced the units part beyond the loop body, And got another error: Cannot read_data without add keyword after simulation box is defined
If you want to run essentially the same script over and over,
perhaps with a different data file and log file, then you need to put a “clear”
command at the end, so that commands like units and read_data
can be repeated. The names of the data and log file can be variables
that vary from run to run. Or you could make each run in a different
directory (still need the clear command). See the Howto multiple
section of the manual for example scripts.
I want to calculate the elastic constants for a series of atomic structure files, in data format. I tried insert loop command in example/in.elastic like this:
label loop
variable LoopVar loop 3
include init.mod
read_data diamond${LoopVar}.dat
include potential.mod
But I got error messages: Units command after simulation box is defined
Then I displaced the units part beyond the loop body, And got another error: Cannot read_data without add keyword after simulation box is defined
Could anyone tell me how to revise the command?
you have to insert a “clear” command at the beginning of your loop to remove the whole previous system definition.