Hi everybody,
I wonder if there's a possibility to instead of dumping every N timesteps, dumping every T time units?
I'm using fix dt/reset, so the timesteps and the cumulative simtime are not proportional any more, so depending on the actual dt I get more or less dumps per time unit - but I need periodic dumps in a time-sence.
How can I get LAMMPS to do so?
Thanks very much in advance,
kind regards
Sebastian
There's no way to do that currently in LAMMPS.
Steve
There's no way to do that currently in LAMMPS.
do you think that this could be done with
lammps scripting, if there was a command
dump_frame <dumpid>
added to the lammps script language that would just
dump one frame immediately?
people have asked for that kind of functionality
a few times. i guess the tricky thing to implement
this would be to make sure that all fixes and
computes are suitably updated (i.e. an extra
run of the compute method of all force related
styles might be required).
axel.
That's one possibility. But then you
would need logic in your input script
to check the current time, and do
it every timestep, if you wanted to
be totally accurate, which would be slow.
A better way is to check internally, but
there is the problem you mention,
that LAMMPS currently predicts on
what future timestep extra quantities are needed.
Steve