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Re: [lammps-users] What are the relevant variables in pppm.cpp to output the electric field ?
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Re: [lammps-users] What are the relevant variables in pppm.cpp to output the electric field ?


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 14 Jun 2017 12:50:04 -0400



On Wed, Jun 14, 2017 at 12:28 PM, Romain Vermorel <romain.vermorel@...5931...> wrote:
Hi Axel,

Yes, it could do the trick. Thanks for the tip ! 

However, as i have already started writing my code I'd like to know if I am on the right track. If it gets too complicated, I will give pmepot a try. 

​yes, you are on the right track. you have to access the those arrays at the right time, i.e. after PPPM::poisson() has been called.
the tricky thing is that the potential data is scattered across processors, so it can take some effort to stitch this all together cleanly.​

 

Cheers,
Romain

--
Romain Vermorel
(33)5 59 40 76 90



Le 14 juin 2017 à 18:15, Axel Kohlmeyer <akohlmey@...24...> a écrit :



On Wed, Jun 14, 2017 at 12:08 PM, Romain Vermorel <romain.vermorel@...5931...> wrote:
Dear LAMMPS users,

I am adding some code to LAMMPS in order to output the electric field computed on the pppm grid, essentially for visualization purpose. 

Do the variables labeled ‘’vd#_brick’’  (where # stands for x, y or z) store the electric potential gradient projections in real 3d space ? Or do I need to perform some additional tasks to compute the electric field values out of these variables ?

​is there a specific need to do this from within LAMMPS?

you could just write out a dump file with charges, read it into VMD and create a corresponding .dx format 3d grid file with the PMEpot​ plugin/gui.


​axel.​


 

Cheers,
Romain
 

--
Romain Vermorel
(33)5 59 40 76 90




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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.




--
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.