Project

General

Profile

Bug #1606

mdrun PME tuning can results in too short cut-offs

Added by Berk Hess almost 3 years ago. Updated almost 3 years ago.

Status:
Closed
Priority:
High
Assignee:
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
Close

Description

With uncommon tpr inputs where the PME grid is much finer than the requested fourier-spacing (see issue 1605), the PME tuning in mdrun can produce Coulomb cut-off shorter than the original Coulomb cut-off and shorter than the VdW cut-off. Since rcoulomb < rvdw is not supported in the Verlet cut-off scheme, this might lead to incorrect results.

Associated revisions

Revision d3e2d78f (diff)
Added by Berk Hess almost 3 years ago

Avoid PME tuning decreasing rcoulomb

With mdrun input with the grid much finer than fourier-spacing,
PME tuning could reduce rcoulomb below the starting value.
Fixes #1606.

Change-Id: I3ae7fe38a4240251aadb96336199b306fc7dce40

History

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

Gerrit received a related patchset '1' for Issue #1606.
Uploader: Berk Hess ()
Change-Id: I3ae7fe38a4240251aadb96336199b306fc7dce40
Gerrit URL: https://gerrit.gromacs.org/4104

#2 Updated by Berk Hess almost 3 years ago

  • Status changed from In Progress to Fix uploaded

#3 Updated by Mark Abraham almost 3 years ago

  • Status changed from Fix uploaded to Resolved

#4 Updated by Mark Abraham almost 3 years ago

  • Status changed from Resolved to Closed

Also available in: Atom PDF