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

[Rene Staritzbichler]

Hi Mark,

Is it this one?:

dd_move_x(cr->dd,box,x);

Thanks, Rene




On 06/15/2011 12:09 AM, Mark Abraham wrote:
> 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.
>
> Mark
>
>> 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
>>
>>
>>
>>
>