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Bug #2006

issues with not using 64-bit step numbers everywhere

Added by Mark Abraham over 3 years ago. Updated over 3 years ago.

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

edr writing during long mdrun -rerun screams when it's not a problem (reported on gmx-users).

In practice, xtc and trr can't handle step numbers past 2^31 (can't fix that, but it works in TNG).

TNG wrapper routines didn't use gmx_int64_t like they should.

Associated revisions

Revision 7f2e942d (diff)
Added by Mark Abraham over 3 years ago

Fix issues with using int for number of steps

Mostly we use a 64-bit integer, but we messed up a few
things.

During mdrun -rerun, edr writing complained about the negative step
number, implied it might be working around it, and threatened to
crash, which it can't do. Silenced the complaint during writing,
and reduced the scope of the message when reading.

Fixed TNG wrapper routines to pass a 64-bit integer like they should.

Made various infrastructure use gmx_int64_t for consistency, and noted
where in a few places the practical range of the value stored in such
a type is likely to be smaller. We can't extend the definition of XTC
or TRR, so we're stuck. TNG is already good, though.

Fixes #2006

Change-Id: If485d9d92cb4b99a3bbe25e8e9fa082fc3fccd5f

History

#1 Updated by Gerrit Code Review Bot over 3 years ago

Gerrit received a related patchset '1' for Issue #2006.
Uploader: Mark Abraham ()
Change-Id: If485d9d92cb4b99a3bbe25e8e9fa082fc3fccd5f
Gerrit URL: https://gerrit.gromacs.org/6042

#2 Updated by Mark Abraham over 3 years ago

  • Status changed from New to Resolved

#3 Updated by Erik Lindahl over 3 years ago

  • Status changed from Resolved to Closed

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