Project

General

Profile

Bug #2917

do_steep segfaults with non-interacting system

Added by Mark Abraham 6 months ago. Updated 5 months ago.

Status:
Closed
Priority:
Low
Assignee:
Category:
mdrun
Target version:
Affected version - extra info:
probably all of them
Affected version:
Difficulty:
uncategorized
Close

Description

At https://gerrit.gromacs.org/#/c/9382/3 I accidentally tested something with steepest descent on a system that does not interact. In such cases, the max force is zero, and minimizers should exit gracefully rather than choose a step size based on e.g. dividing by the max force.

Associated revisions

Revision f895f84a (diff)
Added by Paul Bauer 5 months ago

Fix FPE in do_steep

Fixes error when running non-interacting system in steepest decent
minimization.

Fixes #2917

Change-Id: Iaff794ab6c2d41e8c4b3d89feeafae6ae2372ddf

History

#1 Updated by Mark Abraham 6 months ago

  • Target version changed from 2019.2 to 2019.3

This would be nice to fix, but it's such a corner case and has probably been an issue for a long time, so we can leave it for later.

#2 Updated by Paul Bauer 5 months ago

  • Status changed from New to Resolved

#3 Updated by Paul Bauer 5 months ago

  • Status changed from Resolved to Closed

Also available in: Atom PDF