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Re: [lammps-users] Results of time averaging in a variable?
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Re: [lammps-users] Results of time averaging in a variable?


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 6 Nov 2017 09:33:48 -0500



On Mon, Nov 6, 2017 at 9:03 AM, Noam Bernstein <noam.bernstein@...4479...> wrote:
Hi - I’d like to run an equilibration NPT, take the average box shape, and then use it to run an NVE, in a single lammps input file.  Is there any way to get the results of the time averaged box shape (e.g. as computed by “fix ave/time”) in a variable, so I can use it in a change box command?  All I’ve been able to get from the documentation and searching the mailing list is how to write it to a file.

​from the fix ave/time documentation:

Restart, fix_modify, output, run start/stop, minimize info:

No information about this fix is written to binary restart files. None of the fix_modify options are relevant to this fix.

**This fix produces a global scalar or global vector or global array which can be accessed by various output commands. The values can only be accessed on timesteps that are multiples of Nfreq since that is when averaging is performed.**


axel.

 

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