[gmx-developers] How to collect coordinates in parallel version?

Mark Abraham Mark.Abraham at anu.edu.au
Wed Jun 15 00:09:28 CEST 2011

On 15/06/2011 12:56 AM, Rene Staritzbichler wrote:
> Dear developers,
> I tried to implement a simple little feature in Gromacs 4.5. that 
> needs to write the coordinates of all atoms into a file. I failed to 
> write them in the order which the non-parallel version prints.

There's code that collects coordinates before writing trajectory files. 
Use that.


> From what I understand I need to translate the global into the local 
> indices, which is done with
> cr->dd->ga2la[global_index].a
> I call a function from sim_util.c after the 'do_flood' call.
> Somehow I cannot access the ga2la correctly.
> Do I need to include other files than 'domdec.h' or 'gmx_ga2la.h'?
> Best,
> Rene Staritzbichler
> Max Planck Insitute of Biophysics
> Max von Laue Str. 3
> 60438 Frankfurt

More information about the gromacs.org_gmx-developers mailing list