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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: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 1 May 2018 11:00:27 -0400

On Tue, May 1, 2018 at 10:46 AM, Prakash Makwana <pmakwana9005@...24...> wrote:
> Thank you so much, sir.
>
> Maybe this will be the silly question but can you tell me the possible
> outcome of those warnings?

yes, this is a very silly question, since i already told you.
it also is silly to not change your input, since there is no reason to
keep multiple instances of this compute.

axel.

>
>
>
>
>
> 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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>> > _______________________________________________
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>> > lammps-users@lists.sourceforge.net
>> > https://lists.sourceforge.net/lists/listinfo/lammps-users
>> >
>>
>>
>>
>> --
>> 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.
>
>



-- 
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.