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Bug #436

nstgbradii=0 Leads to floating point exception and crashes mdrun

Added by Kyle Beauchamp over 9 years ago. Updated over 9 years ago.

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

I think this is self explanatory--some GB code divides by nstgbradii without checking if this is allowed. It might be nice to have a grompp error for this, as "floating point exception" can be somewhat bewildering to debug, especially if you're trying to troubleshoot an unrelated crash.

I haven't checked carefully, but I suspect line 1629 in md.c contains the modulo operation that we're looking for:

if (ir->implicit_solvent && (step % ir->nstgbradii==0)

History

#1 Updated by Per Larsson over 9 years ago

(In reply to comment #0)

I think this is self explanatory--some GB code divides by nstgbradii without
checking if this is allowed. It might be nice to have a grompp error for this,
as "floating point exception" can be somewhat bewildering to debug, especially
if you're trying to troubleshoot an unrelated crash.

I haven't checked carefully, but I suspect line 1629 in md.c contains the
modulo operation that we're looking for:

if (ir->implicit_solvent && (step % ir->nstgbradii==0)

If nstgbradii<1 in the mdp-file, it is now by default changed to 1, which is the minimum value it can have.
This fixes this bug.

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