Dump file after minimizing

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1

Hello All,

I am doing a static simulation in which i am displacing some atoms and then minimizing the structure.
Repeating this say for around 10000 steps. Is there a way to dump a file after the structure is minimized
Lets say the structure is minimized in 34th step, can i output my relevant data at that step?
And usually the minimized step may vary for every loop.

I am currently using the script given below,

variable a loop 10000
label loop
displace_atoms pull move 0 0 0.05 units box
fix 8 pull setforce 0.0 0.0 0.0
min_style hftn
minimize 1.0e-6 1.0e-8 3000 40000
next a
jump SELF loop

Thanks,
Rohit.

2

Hello All,

I am doing a static simulation in which i am displacing some atoms and then
minimizing the structure.
Repeating this say for around 10000 steps. Is there a way to dump a file
after the structure is minimized
Lets say the structure is minimized in 34th step, can i output my relevant
data at that step?
And usually the minimized step may vary for every loop.

yes. there are ways. they have been discussed multiple
times before and detailed examples have been given.
please check the mailing list archives.

axel.

3

From the doc page for the dump command:

Dumps are performed on timesteps that are a multiple of N (including
timestep 0) and on the last timestep of a minimization if the
minimization converges. Note that this means a dump will not be
performed on the initial timestep after the dump command is invoked,
if the current timestep is not a multiple of N. This behavior can be
changed via the "dump_modify first"_dump_modify.html command, which
can be useful if the dump command is invoked after a minimization
ended on an arbitrary timestep.

Steve

4

Thanks Axel and Steve (and the mail archives) i am able to get the relevant data as required!!

The dump works fine for atom and local values, but for global values is there a way to write them
to a file other than writing them to log file using thermo_style?

Thanks,
Rohit.

5

Thanks Axel and Steve (and the mail archives) i am able to get the relevant
data as required!!

The dump works fine for atom and local values, but for global values is
there a way to write them
to a file other than writing them to log file using thermo_style?

you should be able to access all global (= thermo) properties
via equal style variables and then write them out via print.
if you prefix each print output with some marker, you
can easily extract that information from the log file with grep.

axel.

6

Fix ave/time can take any global value and write
it to a file (with or without averaging).

Steve

7

Hi Steve,

Yes, Fix ave/time can do it but i was searching for one to use while minimizing.

Thanks,
Rohit.