[gmx-developers] Domain decomposition and consistency of state and state_global

Berk Hess hess at kth.se
Thu Mar 22 18:23:27 CET 2018

On 03/22/2018 05:52 PM, Vedran Miletić wrote:
> On 03/21/2018 10:55 PM, Berk Hess wrote:
>> Hi,
>> I don't understand what you mean with global coordinates. The global
>> coordinates are only available on the master rank and then only on steps
>> where they have been collected. You should only be checking the local
>> coordinates.
>> Cheers,
>> Berk
> I see. Checking local coordinates is what I am aiming to do, but
> sometimes not all of them are available so I'll have to broadcast the
> missing ones.
> Is dd_collect_state() enough to collect state? Alternatively, is there a
> predictable frequency when collection of the coordinates happens (every
> n steps or every t seconds)?
dd_collect_state collects to the master rank only.
The coordinates are only collected when writing them to trajectory or 

> Thanks,
> Vedran

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