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Bug #2174

LJPME should not accept VDW modifiers it does not support

Added by Mark Abraham over 2 years ago. Updated over 2 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
preprocessing (pdb2gmx,grompp)
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

An .mdp including the fragment

vdwtype = pme
vdw-modifier = force-switch

is accepted, produces a .tpr that is different from that with vdw-modifer = potential-shift, and IMO is mal-formed. I'm not sure what it computes in practice.

IIRC the only supported modifiers with the Verlet scheme are potential-shift and (maybe) none, so grompp should only accept supported combinations (ie probably not potential-switch, either). We should not just ignore a modifier that can't be implemented for the vdwtype, because we don't know whether the user's error was in choosing the vdwtype or its modifier.

Check this for electrostatic PME, also.

Associated revisions

Revision 4bc38d9e (diff)
Added by Berk Hess over 2 years ago

Fix LJPME + switch grompp error

An error call was missing in grompp when LJPME was requested in
combination with a force or potential switch modifier.

Fixes #2174.

Change-Id: I92bc718869bf98b17efef1bab16c6457e07d0544

History

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

Gerrit received a related patchset '1' for Issue #2174.
Uploader: Berk Hess ()
Change-Id: gromacs~release-2016~I92bc718869bf98b17efef1bab16c6457e07d0544
Gerrit URL: https://gerrit.gromacs.org/6634

#2 Updated by Berk Hess over 2 years ago

  • Status changed from New to Fix uploaded
  • Assignee set to Berk Hess
  • Target version set to 2016.4

The check was actually implemented in grompp, but the warning_error() call was missing.
Coulomb PME is checked properly.

#3 Updated by Mark Abraham over 2 years ago

Thanks!

#4 Updated by Berk Hess over 2 years ago

  • Status changed from Fix uploaded to Resolved

#5 Updated by Szilárd Páll over 2 years ago

  • Status changed from Resolved to Closed

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