[lammps-users] write_restart

Hi Everyone,

I would like to ask if there is a way to write restart files based on wall time such that LAMMPS will write restart files just before the wall time limit is reached. I cannot use the number of steps as a restart criteria due to nature of my simulation. it is a condensation simulation and as the time progresses I cannot predict when the system will aggregate and step/time will drop. I cannot predict this drop. I save restart files so early or too late.

Thanks in advance,
-burak

Hi Everyone,

I would like to ask if there is a way to write restart files based on wall time such that LAMMPS will write restart files just before the wall time limit is reached. I cannot use the number of steps as a restart criteria due to nature of my simulation. it is a condensation simulation and as the time progresses I cannot predict when the system will aggregate and step/time will drop. I cannot predict this drop. I save restart files so early or too late.

just save restart files regularly during the run through:

restart N file1 file2

and pick up the last one written when your job is terminated
to continue from.

also, you can always overestimate the run time.

finally, you might want to try out using OpenMP or
OpenMP+MPI parallelization. while the OpenMP
parallelization per se doesn't scale as well as
MPI parallelization in LAMMPS, in cases of
inhomogeneous densities, you can have a much
better load balancing. whether this can help or
not, however, is very system dependent.

cheers,
    axel.

I would like to ask if there is a way to write restart files based on wall time such that LAMMPS will write restart files just
the wall time limit is reached.

nope.

Steve