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Bug #522

writing simulation box to checkpoint file is broken in git head

Added by Mark Abraham about 9 years ago. Updated about 9 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

Commit d5cb909 may have broken do_cpte_reals_low in src/gmxlib/checkpoint.c of git release-4-5-master head (8e1142c).

I observed that the end-of-trajectory .cpt file was far too small to have coordinates in it, and moreover mdrun segfaults as it is writing the box.

Since write_checkpoint and do_cpte_matrix make sure that list==NULL, do_cpte_reals_low writes nf when it is undefined. I can't tell what the fix should be.

History

#1 Updated by Berk Hess about 9 years ago

Ai, this was a stupid list!=NULL iso list==NULL mistake.
I fixed it.
This can not have given incorrect results, since cpt files were completely corrupted.

Berk

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