LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] Replication command
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] Replication command


From: Kristof Bal <kristof.bal@...24...>
Date: Fri, 14 Jul 2017 15:58:20 +0200



2017-07-14 14:08 GMT+02:00 Meral Sharkas via lammps-users <lammps-users@lists.sourceforge.net>:
Is there any way to detect where is my fault? I am pretty sure it is in the data file but how can I detect it?

NaN energies are usually obtained when certain atoms overlap. You should check your data file for this.

Of course, you wil get these NaN values with or without replication.

Kristof
 


On Fri, Jul 14, 2017 at 2:40 PM, Axel Kohlmeyer
On Fri, Jul 14, 2017 at 7:31 AM, Meral Sharkas <eng_meral.sh10@...12...16...> wrote:
> Thank you Axel for your reply, so does that mean I used replicate command in
> a wrong way as I get answers with another data files?

no. you cannot use the replicate command in the wrong way.

axel.

>
> Sent from Yahoo Mail on Android
>
> On Fri, Jul 14, 2017 at 2:03 PM, Axel Kohlmeyer
> <akohlmey@...24...> wrote:
> On Fri, Jul 14, 2017 at 6:47 AM, Meral Sharkas via lammps-users
> <lammps-users@...396...sourceforge.net> wrote:
>> Dear Lammps users,
>>
>> Please I have a question.
>> I used a CIF file for generating a unit cell by VESTA and then used
>> "replicate" command to create my supercell, however when I ran my system
>> for
>> I always get (-nan ) as an output for all my parameters and when I
>> replicated the unit cell by packmol I started to get results.
>>
>> Is there any reason for that?
>
> LAMMPS strictly follows the GI-GO principle (garbage in, garbage out).
> so your input must be wrong, when you get NaNs. it is not a LAMMPS
> problem, but how you generate that input.
>
> axel.
>
>
>>
>> Please find the attached cif,data and log files.
>>
>> Thanks in advance
>
>>
>>
>>
>>
>> ------------------------------------------------------------------------------
>> Check out the vibrant tech community on one of the world's most
>> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
>> _______________________________________________
>> lammps-users mailing list
>> lammps-users@...396...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.

------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
lammps-users mailing list
lammps-users@...6297....sourceforge.net
https://lists.sourceforge.net/lists/listinfo/lammps-users