Project

General

Profile

Bug #2258

grompp writes mdout.mdp with invalid electric field options

Added by Berk Hess about 2 years ago. Updated almost 2 years ago.

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

Description

After porting the electric field to the new options framework an empty mdp file produces:
E-x = 1 0 -1
E-xt = 0 0 0
E-y = 1 0 -1
E-yt = 0 0 0
E-z = 1 0 -1
E-zt = 0 0 0

Using this as input gives:
ERROR 1 [file mdout.mdp, line 356]:
Error in mdp option "E-xt":
Incomprehensible input for electric field

ERROR 2 [file mdout.mdp, line 356]:
Error in mdp option "E-yt":
Incomprehensible input for electric field

ERROR 3 [file mdout.mdp, line 356]:
Error in mdp option "E-zt":
Incomprehensible input for electric field

Associated revisions

Revision 1deb8d64 (diff)
Added by David van der Spoel almost 2 years ago

Fixed mdp output from electric field code.

Added two new tests for MDP output.

Fixes #2258

Change-Id: I495454bd2349be836c1a3ef5985288a996abf20e

History

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

Gerrit received a related patchset '1' for Issue #2258.
Uploader: David van der Spoel ()
Change-Id: gromacs~master~I495454bd2349be836c1a3ef5985288a996abf20e
Gerrit URL: https://gerrit.gromacs.org/7115

#2 Updated by David van der Spoel almost 2 years ago

  • Status changed from New to Resolved

#3 Updated by Mark Abraham almost 2 years ago

  • Status changed from Resolved to Closed

Also available in: Atom PDF