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Re: [lammps-users] trouble using rigid bodies in simulation (lost atoms)
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Re: [lammps-users] trouble using rigid bodies in simulation (lost atoms)


From: surendra jain <jainsk.iitkgp@...24...>
Date: Fri, 13 Oct 2017 20:03:17 +0530

Dear Axel,

  many thanks for your reply. There was some problem with my data
file. Some atoms were outside the simulation box. I added the
appropriate image flags. The simulation was running fine for NVE
ensemble.

However, when I added langevin thermostat it gave problem. I am using
a timestep of 0.5fs and my langevin time constant to 1.0 to dissipate
the energy quickly. Do you suggest to use a larger langevin time
constant.

Many thanks,
Surendra


On 10/13/17, Axel Kohlmeyer <akohlmey@...24...> wrote:
> On Fri, Oct 13, 2017 at 10:12 AM, surendra jain <jainsk.iitkgp@...24...>
> wrote
>> Dear LAMMPS users,
>>
>>   I am doing a MD simulation for CO2 in porous carbon models. I model
>> the CO2 molecule as rigid. However, I am getting "Lost atoms" as
>> error. I am attaching the log file. I will appreciate if somebody can
>> provide some help.
>
> you have posted the same question before and have received suggestions
> on how to resolve this.
> before asking the same question again, please also describe what you
> have done on your own to address the problem.
> as far as i can see, your input is still cluttered with irrelevant,
> commented out commands, your timestep seems large and your langevin
> thermostat time constant small. the latter can hide other problems,
> e.g. bad force field parameters.
>
> axel.
>
>>
>> Best Regards,
>> Surendra
>>
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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.
>