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<div class="moz-cite-prefix">Hello Matthew,<br>
<br>
great for getting involved in the project!<br>
We are currently working on a long term project to move the
checkpointing to a key-value-tree representation of different
modules that contribute to the final checkpointing stage, so if
you are interested in contributing there it will be awesome!<br>
<br>
Right now there is not much low-level documentation for writing
the checkpoint files (sorry ...), but in principle it is done by a
hacked together XDR serializer that writes the individual fields
defined in src/gromacs/fileio/checkpoint.* for the main simulation
state and additional routines that might have been selected. The
whole thing is still a bit messy, so that might cause a bit of
confusion.<br>
<br>
If you want to contribute, I would highly recommend to first
cherry pick the other changes you did to the current master branch
and verify that things still work as intended.<br>
Then you could change the additional functionality to be derived
from the MDModules interface, that will allow you to use the
key-value-tree checkpointing style that is already implement for
it.<br>
<br>
Please don't hesitate to come back to us and open issues when
needed on Redmine (or soon Gitlab).<br>
<br>
Cheers<br>
<br>
Paul<br>
</div>
<div class="moz-cite-prefix"><br>
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<div class="moz-cite-prefix">On 19/03/2020 17:32, Matthew
Alexandrakis wrote:<br>
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cite="mid:AM6PR07MB44720BFD73A38FCA2144F72DB9F40@AM6PR07MB4472.eurprd07.prod.outlook.com">
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Hello everyone,</div>
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<div style="color:black; font-size:12pt;
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I am a Research Software Engineer at Queen Mary Univ. of
London. I'm trying to help a PhD researcher to fix the
checkpointing system of Gromacs. The PhD has extended stock
Gromacs 2016.4 with additional containers that would have to
be added to the checkpointing.</div>
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I would like to ask if there are any low-level developer
resources or documentation that delve more deeply on the
subject of checkpointing? Already available resources I found
online just explain the usage of checkpointing on a very high
level.</div>
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<p style="margin-top: 0px; margin-bottom: 0px;margin-top:0;
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<pre class="moz-signature" cols="72">--
Paul Bauer, PhD
GROMACS Development Manager
KTH Stockholm, SciLifeLab
0046737308594</pre>
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