Can LAMMPS do this?

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1

Hi there,
I am a new user of LAMMPS. I am using 16Mar18 version. I have tried to get the output of data using write_data in every 20000 steps but I could not print. It always prints the last time step. Does LAMMPS give the data file in every certain invterval of time using write_data? Is there any alternative way to do it? I need this data file to minimize the structure to 0K. I have to do the MD upto 3ns at 800k and have to get the snapshot in every 0.2ns and minimize each of this to 0K. I apologize in advance if the question is stupid but any suggestions would be appreciable.

Thank you for your help.

Best Regards,
Indiras Khatri

2

you can have write_data executed regularly during a run using the
"every" keyword. if you make certain, that you use a data file name,
that includes a * lammps will replace the * with the time step number
and you can tell the data files apart after the simulation. the
minimizations are best run in a second simulations. they can be very
easily run concurrently and thus very efficiently.

or you can use a regular dump. and then - in the second run - load the
original data file first and then read a time step of interest from
the dump file with read dump and thus process all the individual
dumps.

axel.