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Re: [lammps-users] restart file
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Re: [lammps-users] restart file


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 30 Aug 2017 18:59:41 -0400



On Wed, Aug 30, 2017 at 6:45 PM, Vanessa Oklejas <voklejas@...1125.....> wrote:
The restart file is binary and I don't know of any tools that can convert a restart file to the lammps-style data file. 

​there used to be a restart2data tool bundled with LAMMPS, but that functionality has been subsumed into the LAMMPS binary (as it became increasingly difficult to keep restart2data​ in sync with the main LAMMPS binary).


(I'm assuming that you've already tried to use the 'read_restart' command in a subsequent simulation and have not found success.)

If you dumped your simulation coordinates into a dump file using the 'dump' command, then you should be able to reconstruct a data file from that. 

​there are also several pre/post processing tools. the important thing to keep in mind here is, that a dump file only contains a subset of the information in a data file and particularly does not contain any topology information, when doing molecular simulations.

axel.​


 

On Aug 30, 2017 11:29 AM, "Ana Cristina Ramírez" <cristinaramz@...8...> wrote:

Hi all.

I have problems running a density simulation.

How can I convert a restart file to a * .data?

I hope they can help me.
Greetings to all



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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.