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Bug #1650

Adding "-nsteps" option to gmx tune_pme command line breaks tuning

Added by Carsten Kutzner almost 5 years ago. Updated almost 5 years ago.

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

All command line arguments that tune_pme does not understand are passed on to the mdrun command line. The latter is used for a quick sanity check whether runs can be executed at all. To make that check quick the option "-nsteps 1" is added to the command line, leading to a double nsteps argument.

Associated revisions

Revision 7025864f (diff)
Added by Carsten Kutzner almost 5 years ago

Make tune_pme understand the "-nsteps" option. Fixes #1650

All command line arguments that tune_pme does not understand are passed over
to mdrun. For a quick sanity check the mdrun options are used together with the
additional option "-nsteps 1", which then appears twice on the command line.

The solution is to let tune_pme understand the "-nsteps" argument, so that it
only occurs on the mdrun command line at launch time. The option for that was
already there but before called "-simsteps".

Change-Id: I8362ced75e67b0e28b4a5e1bd427ae6ae4e0e758

History

#1 Updated by Gerrit Code Review Bot almost 5 years ago

Gerrit received a related patchset '1' for Issue #1650.
Uploader: Carsten Kutzner ()
Change-Id: I8362ced75e67b0e28b4a5e1bd427ae6ae4e0e758
Gerrit URL: https://gerrit.gromacs.org/4263

#2 Updated by Mark Abraham almost 5 years ago

  • Status changed from New to Closed

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