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Re: [lammps-users] Regarding restart file and error:Per-atom energy was not tallied on needed timestep
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Re: [lammps-users] Regarding restart file and error:Per-atom energy was not tallied on needed timestep


From: Prakash Makwana <pmakwana9005@...24...>
Date: Tue, 1 May 2018 20:16:54 +0530

Thank you so much, sir.

Maybe this will be the silly question but can you tell me the possible outcome of those warnings?





On 1 May 2018 at 19:25, Axel Kohlmeyer <akohlmey@...24...> wrote:
On Tue, May 1, 2018 at 5:33 AM, Prakash Makwana <pmakwana9005@...24...> wrote:
> Dear all,
>
> LAMMPS version: 16 Mar 2018
>
> My simulation has two stage. The first stage is working fine.I am reading
> the restart file of the first stage and run the second stage script.  I am
> getting the error like per-atom energy was not tallied on needed timestep.
>
> I tried to debug this issue but not able to do that,
>
> can anyone please help me with this issue.

you are restarting data collecting fixes but then use reset_timestep.
that cannot work.
either you want to unfix those fixes before writing the restart, and
thus not storing their state.
or you must not use reset_timestep after restarting when continuing
the data collection.

please also note, that you are needlessly defining multiple compute
ke/atom styles.
the restriction to a certain group by the reduce command is doing the
selection just as well and saves you time and memory.
LAMMPS should be printing a warning about that. do not take such
warnings lightly.


axel.

>
> I am attaching the script along with the potential file.
>
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--
Dr. Axel Kohlmeyer  akohlmey@...43...4...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.