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Thu 12 Jun 2014 04:05:58 PM CEST, original submission:
At the moment, one has to manually call "analyze set topo_part_sync" to match the topology information stored with the particles and the topology array. This was long ago decided as the synchronization involves a loop over all particles, but really should be done automatically directly after the "analyze set ..." commands.
Otherwise, we would need to check for all analysis functions that use mol_ids and clarify that "analyze set" is not sufficient for them to work, which is really non-obvious.
In addition, this probably means that the mol_id should be a read-only property, since synchronizing back from particle mol_ids will be PITA.
The text was updated successfully, but these errors were encountered:
Wed 25 Jun 2014 03:05:45 PM CEST, comment #1:
Fix in my github repo.
The "analyze set" variants now result in an immedate synchronization of topology across nodes.
Thu 12 Jun 2014 04:05:58 PM CEST, original submission:
At the moment, one has to manually call "analyze set topo_part_sync" to match the topology information stored with the particles and the topology array. This was long ago decided as the synchronization involves a loop over all particles, but really should be done automatically directly after the "analyze set ..." commands.
Otherwise, we would need to check for all analysis functions that use mol_ids and clarify that "analyze set" is not sufficient for them to work, which is really non-obvious.
In addition, this probably means that the mol_id should be a read-only property, since synchronizing back from particle mol_ids will be PITA.
The text was updated successfully, but these errors were encountered: