[gmx-developers] PME - charge assignment to grid

[Mark Abraham]

Hi,

"spread" is the magic keyword you can use for searching that code. We're
slowly working at improving the organization, so you will find our first
steps at better organization in the git master branch, e.g.
src/gromacs/ewald/pme-spread.cpp. (Developing features there rather than
off an old tarball is generally a better idea, and not just so that you can
have version control for your own work...)

There used to be a grid-dumping routine, which we removed in the
re-organization, so you might like to look at the old code to see how you
want to get done whatever it is that you need. Be aware that grid
construction is parallelized with both MPI and OpenMP, so you probably want
to start with a single-threaded run while you learn what is going on.
There's no support for e.g. dumping the grid from a parallel run, because
that is not really a good thing for a high-performance code to do.

Mark

On Mon, Aug 3, 2015 at 11:12 AM Dennis Skjøth Bruhn <dsb at sdu.dk> wrote:

> Hello everyone,
>
> In connection with some analysis I would like to have access to the grid
> where the charges are assigned during the PME routine in Gromacs 4.6.7.
> I have tried to go trough the file "pme.c", but I am afraid it is a bit
> too much to process for me.
>
> Can anyone point me to the relevant structures I need to look at in
> order to, for example, output the grid with charges every N'th step? Any
> help is appreciated.
>
> Thanks,
> Dennis Bruhn
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