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(parent: 18baf06) | patch
Catch errors in v-rescale and Parrinello-Rahman checkpointing
authorPascal Merz <pascal.merz@me.com>
Thu, 30 Apr 2020 19:49:14 +0000 (13:49 -0600)
committerPaul Bauer <paul.bauer.q@gmail.com>
Mon, 4 May 2020 06:24:25 +0000 (06:24 +0000)
commitebb7735b1f5d104c683b834c99d2301e51f034c0
tree6c85b4057d80173fd2d6a6a6d023f997ae528abbtree | snapshot
parent18baf067a086796ae9f579e53e90e3835640b02ccommit | diff
Catch errors in v-rescale and Parrinello-Rahman checkpointing

This adds additional tests to catch checkpoints missing the v-rescale
thermostat integral or the Parrinello-Rahman box velocities. This
also make the number of steps explicit (useful in further investigations
of #3518).

In partial fulfillment of #3518
src/programs/mdrun/tests/exactcontinuation.cpp diff | blob | history
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