restart information

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1

Hello,

I am running LAMMPS on a machine with only a couple of hours of walltime allowed. I would like to write a restart information before the walltime the program stops. Wonder if there is a way one can write a restart file at certain freuquency, e.g. every n-timesteps ?

Thanks,

George

2

Hello,

I am running LAMMPS on a machine with only a couple of hours of walltime allowed. I would like to write a restart information before the walltime the program stops. Wonder if there is a way one can write a restart file at certain freuquency, e.g. every n-timesteps ?

Thanks,

George

3

Yes,

restart command

Syntax:

restart 0
restart N root
restart N file1 file2
  • N = write a restart file every this many timesteps
  • root = filename to which timestep # is appended
  • file1,file2 = two full filenames, toggle between them when writing file

Shawn P Coleman

University of Arkansas
Mechanical Engineering

4

Thanks a lot ! Few more questions:

As I mentioned in my earlier mail, with small number of processors I can only run two hours jobs. So, I write a restart file at certain time steps. Then I run the code again starting with the last restart file. Eventually, I would like to do calculations such as autocorrelation function which requires information for the entire duration of simulations. Wonder if I can do these calculations given the scenario above.
Or do I need to write my own piece of code and post process information stored by LAMMPS.

Thanks,

George

5

Thanks a lot ! Few more questions:

As I mentioned in my earlier mail, with small number of processors I can
only run two hours jobs. So, I write a restart file at certain time steps.
Then I run the code again starting with the last restart file. Eventually, I
would like to do calculations such as autocorrelation function which
requires information for the entire duration of simulations. Wonder if I can
do these calculations given the scenario above.

the is why the gods of software development
have created online documentation:

http://lammps.sandia.gov/doc/fix_ave_correlate.html

Or do I need to write my own piece of code and post process information
stored by LAMMPS.

probably. keep in mind, that the correlation tool in LAMMPS
only works on non-overlapping segments. so if you get one
segment done in your time slot, that you just have to combine
the outputs. if you want overlapping segments or your desired
correlation length is longer, then you have no alternative
to modifying lammps or postprocessing.

cheers,
     axel.

p.s.: a two hour time limit is ridiculous. are you running
on some development queue?