Fix reading of checkpoints with Parrinello-Rahman (modular simulator)
authorPascal Merz <pascal.merz@me.com>
Thu, 13 Feb 2020 02:32:36 +0000 (19:32 -0700)
committerPascal Merz <pascal.merz@me.com>
Fri, 14 Feb 2020 02:14:41 +0000 (19:14 -0700)
commitca8f9e4103064a04a8e032d0359226584cfd5bac
tree0a1adf2e12674e7e5a91153a204b2d9b2ab8d36f
parent009ed957f24927b12f9878f978d2f960e92ecf0c
Fix reading of checkpoints with Parrinello-Rahman (modular simulator)

Using modular simulator, simulations using Parrinello-Rahman barostat
could not be read from checkpoint, throwing an error in the checkpoint
loading routine. While the legacy implementation of the P-R barostat
required the pressure at the previous step to be checkpointed, the
modular implementation does not require this. load_checkpoint is,
however, expecting this field to be present and throws an error.

This change fixes this by setting the globalState flags in dependence
of whether the modular simulator will be used, avoiding read_checkpoint
to expect this entry.

Note that tests ensuring this bug not to reappear are introduced in the
child change I3bcd0729.

Refs #3377 (fixes point 3)

Change-Id: If8afd294b8c79ceef66e71293d9d93cf2f7d0df8
docs/release-notes/2020/2020.1.rst
src/gromacs/mdlib/md_support.cpp
src/gromacs/mdlib/md_support.h
src/gromacs/mdrun/runner.cpp