[ase-users] ReaxFF with LAMMPSrun (Harry Thomas)

[laavakyan]

Hello,

it is possible to run lammps with Reax using ASE. I did this with 
patched lammpsrun calculator. Script with example is attached, probably 
outdated now.
Not sure what to do in newer versions.

Two important points:
* charge should be specified in lammps-input atomic structure though it 
is not used for calculations
* "real" units are used (check lammps manual), so it is needed to scale 
to eV and Am.

Best regards,
Leon Avakyan


On 01.02.2022 18:12, ase-users-request at listserv.fysik.dtu.dk wrote:
> ------------------------------
>
> Message: 2
> Date: Tue, 1 Feb 2022 14:08:50 +0000
> From: Harry Thomas <ThomasHN2 at cardiff.ac.uk>
> To: "ase-users at listserv.fysik.dtu.dk"
> 	<ase-users at listserv.fysik.dtu.dk>
> Subject: [ase-users] ReaxFF with LAMMPSrun
> Message-ID:
> 	<LO0P265MB4719D6675F73223F586DFFBFA3269 at LO0P265MB4719.GBRP265.PROD.OUTLOOK.COM>
> 	
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi,
>
> I am trying to perform a NPT molecular dynamics calculation using the ASE / LAMMPS interface (LAMMPSrun) using a ReaxFF forcefield, however I get the following error message:
>
> ERROR: Pair style reax/c requires atom attribute q (../pair_reaxc.cpp:371)
>
> >From what I can tell, the ReaxFF forcefield requires charges to be defined for every atom in the LAMMPS data file, however I am not sure how to include this information in the data file with the way ASE writes it.
>
> I was wondering if anyone would have an idea whether this is possible using the ASE / LAMMPS interface, and if not, what might be the best way of trying to resolve this issue?
>
> Kind regards, Harry.
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> ------------------------------
>
> Message: 3
> Date: Tue, 1 Feb 2022 10:11:53 -0500
> From: Abhijeet Dhakane <abhirajdhakane2010 at gmail.com>
> To: Harry Thomas <ThomasHN2 at cardiff.ac.uk>
> Cc: "ase-users at listserv.fysik.dtu.dk"
> 	<ase-users at listserv.fysik.dtu.dk>
> Subject: Re: [ase-users] ReaxFF with LAMMPSrun
> Message-ID:
> 	<CAJFxSHpXRsz2omFOxfA=6w=qboERkW9CryuR3ciQBjqmy9jpQg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> See this,
>
> https://wiki.fysik.dtu.dk/ase/ase/io/formatoptions.html?highlight=write%20lammps%20data#ase.io.lammpsdata.write_lammps_data
>
> Best,
> Abhijeet
>
> On Tue, Feb 1, 2022 at 9:10 AM Harry Thomas via ase-users <
> ase-users at listserv.fysik.dtu.dk> wrote:
>
>> Hi,
>>
>> I am trying to perform a NPT molecular dynamics calculation using the ASE
>> / LAMMPS interface (LAMMPSrun) using a ReaxFF forcefield, however I get the
>> following error message:
>>
>> ERROR: Pair style reax/c requires atom attribute q (../pair_reaxc.cpp:371)
>>
>>  From what I can tell, the ReaxFF forcefield requires charges to be defined
>> for every atom in the LAMMPS data file, however I am not sure how to
>> include this information in the data file with the way ASE writes it.
>>
>> I was wondering if anyone would have an idea whether this is possible
>> using the ASE / LAMMPS interface, and if not, what might be the best way of
>> trying to resolve this issue?
>>
>> Kind regards, Harry.
>> _______________________________________________
>> ase-users mailing list
>> ase-users at listserv.fysik.dtu.dk
>> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>>
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