Hello,
I have read the Mini-Tutorial about restarting a calculation from a checkpoint file, but I have some minor questions. First: I still use ATK-11.2.3, and there is no force_restart keyword available. What does this force_restart=True in the new version really do?
Second question: My calculation broke after the equivalent bulk part of the device calculation and now the checkpoint file only contains a bulk-configuration and not a device-configuration. Furthermore I saved the electrodes to a separte file.
Is the following restart procedure correct (or do I loose something at step 4):
1.) read Electrode
2.) read checkpoint-file (== equiv. bulk)
3.) create Device from equiv. Bulk and electrodes
4.) attach a new device calculator
5.) update
(By the way, I now use mvapich2 version 1.8a1. It has the nice side-effect, that this new version does not MPD anymore. Sadly I still get the initially mentioned seg.-fault errors from time to time after the equiv.-bulk has finished)
