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Bug #1580

sc-r-power = 48 leads to segfault

Added by Erik Lindahl over 2 years ago. Updated almost 2 years ago.

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

Using Michael Shirts ethanol solvation example from the Virginia tutorial. Power 6 works fine.

Associated revisions

Revision 412e2974 (diff)
Added by Erik Lindahl over 2 years ago

Fixed sc_power==48 crash in single precision

A few summation variables in the free energy kernel
need to be double to avoid overflows for 48th power
softcore interactions.

Fixes #1580.

Change-Id: I3263e9eb83515ebaf9f6c04fd0e57ae179933d4e

Revision 5180a944 (diff)
Added by Erik Lindahl almost 2 years ago

Fix single-prec. softcore issue in 4.6 branch

This is a backport of 412e2974 which we likely
forgot to put in 4.6. It primarily fixes
numerical issues in single precision for
sc_power==48, but it can also improve stability
of lower-power softcore free energy.

This should not be merged into 5.0 or master.

Refs #1580. Fixes #1306.

Change-Id: I5506d714214f0eb7e0517a0eda8d74cdba816dab

History

#1 Updated by Mark Abraham over 2 years ago

Yeah, run it in double.

#2 Updated by Mark Abraham over 2 years ago

  • Target version changed from 5.0.1 to 5.x

#3 Updated by Gerrit Code Review Bot over 2 years ago

Gerrit received a related patchset '1' for Issue #1580.
Uploader: Erik Lindahl ()
Change-Id: I3263e9eb83515ebaf9f6c04fd0e57ae179933d4e
Gerrit URL: https://gerrit.gromacs.org/3973

#4 Updated by Erik Lindahl over 2 years ago

  • Status changed from New to Fix uploaded

#5 Updated by Mark Abraham over 2 years ago

  • Status changed from Fix uploaded to Closed
  • Target version changed from 5.x to 5.0.1

#6 Updated by Gerrit Code Review Bot almost 2 years ago

Gerrit received a related patchset '1' for Issue #1580.
Uploader: Erik Lindahl ()
Change-Id: I5506d714214f0eb7e0517a0eda8d74cdba816dab
Gerrit URL: https://gerrit.gromacs.org/4794

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