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Re: [lammps-users] LAMMPS library: Gather specific atoms and insert small molecules
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Re: [lammps-users] LAMMPS library: Gather specific atoms and insert small molecules


From: Stephan Grein <stephan.grein@...5733...>
Date: Tue, 5 Sep 2017 18:43:35 +0200

Thanks!
So now I'm getting the local atoms in my group on each proc.
However, I would need all atoms in the group on each proc.

Would you suggest to just do a plain MPI_Allreduce on
the double* coordsX? Or is there a LAMMPS library
function I've overseen?

Thanks in advance.

Best regards,
Stephan

Am 04/09/17 um 17:48 schrieb Axel Kohlmeyer:
> 
> 
> On Sat, Sep 2, 2017 at 10:35 AM, Stephan Grein
> <stephan.grein@...5733...
> <mailto:stephan.grein@...5733...>> wrote:
> 
>     Dear Axel,
> 
>     okay this makes sense. Thank you!
>     (And thus works now)
> 
> 
> ​[...]
> ​
>  
> 
>     I've to be sorry because I probably could have found it
>     in Section 6.19 of the docu. Is the documentation on
>     http://lammps.sandia.gov/doc/Section_howto.html#library-interface-to-lammps
>     <http://lammps.sandia.gov/doc/Section_howto.html#library-interface-to-lammps>
>     the most recent and is there more documentation I miss?
> 
> 
> ​the online documentation should always be the most up to date.
> beyond that, the most complete docs are always the source code.
> library.cpp has plenty of comments about the implementation.
> 
> ​axel.​
> 
> 


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