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GOMC-WSU / Manual

GOMC Manual
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Checkpoint restart procedure in manual does not match actual checkpoint restart procedure #25

Open jpotoff opened 2 years ago

jpotoff commented 2 years ago

In the discussion of how to restart the simulation from a checkpoint file, the manual leaves out the need to include this line in the GOMC control file: Restart True Without this line, GOMC does not appear to read and/or process the checkpoint file as well as the associated restart files .xsc, and .coor.

Additionally, the manual lists a keyword "CheckpointFreq" as the way to specify the output of the checkpoint file. This keyword is no longer used and instead it appears that the frequency of writing the checkpoint file is set with the keyword "RestartFreq".

The manual needs to be updated for consistency in how checkpointing is used.

jpotoff commented 2 years ago

For non-checkpoint restart, the manual says "Use the dumped merged PSF file to set the Structure for both boxes," however, it is unclear why we would use "merged.psf" instead of the "restart.psf", since merged.psf is being depreciated.