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Bug #1893

grompp fails to warn about .mdp values with the wrong type

Added by Mark Abraham almost 4 years ago. Updated almost 3 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
preprocessing (pdb2gmx,grompp)
Target version:
Affected version - extra info:
at least 5 and 5.1
Affected version:
Difficulty:
uncategorized
Close

Description

For example,

init_lambda_values = 0.35

is silently interpreted as 0.


Related issues

Related to GROMACS - Feature #1026: request for gen_vel to work with multiple temperature coupling groups at different temperaturesNew

Associated revisions

Revision 937fd932 (diff)
Added by Mark Abraham almost 4 years ago

Make sc-power an integer like it needs to be

This means it can pass the new check.

Refs #1893

Change-Id: I652f383e5914a6475e1640ec8842b7b6cfc8f1d3

Revision d0071abf (diff)
Added by Mark Abraham almost 4 years ago

Fix grompp not warning when .mdp values have wrong types

With old code, e.g. init_lambda_state = 0.35 was silently
interpreted as 0.

Added some comments and TODOs.

Added unit tests for some simple parts of the the functionality that
needed to be fixed. Extended the interface of warninp_t to permit
sound testing.

Fixes #1893

Change-Id: I425798daa8ed3a391cde49ba4a2d3d352d682f8f

Revision fe436f74 (diff)
Added by Mark Abraham almost 3 years ago

Clarify use of tau-p and pcoupltype

grompp used to permit "tau-p = 5 5" which is misleading. The recent
fix for #1893 leads to the user receiving a grompp warning, so this
improves the docs to make clear that pressure coupling is not
implemented like temperature coupling (where different time constants
might be used).

Refs #1893

Change-Id: I8328b30a12689795c7af2d12dfc94db11b78a03a

History

#1 Updated by Gerrit Code Review Bot almost 4 years ago

Gerrit received a related patchset '1' for Issue #1893.
Uploader: Mark Abraham ()
Change-Id: I425798daa8ed3a391cde49ba4a2d3d352d682f8f
Gerrit URL: https://gerrit.gromacs.org/5588

#2 Updated by Gerrit Code Review Bot almost 4 years ago

Gerrit received a related patchset '1' for Issue #1893.
Uploader: Mark Abraham ()
Change-Id: I652f383e5914a6475e1640ec8842b7b6cfc8f1d3
Gerrit URL: https://gerrit.gromacs.org/5590

#3 Updated by Mark Abraham almost 4 years ago

  • Status changed from New to Resolved

#4 Updated by Mark Abraham almost 4 years ago

  • Status changed from Resolved to Closed

#5 Updated by Gerrit Code Review Bot almost 4 years ago

Gerrit received a related patchset '2' for Issue #1893.
Uploader: Mark Abraham ()
Change-Id: I8328b30a12689795c7af2d12dfc94db11b78a03a
Gerrit URL: https://gerrit.gromacs.org/5618

#6 Updated by Mark Abraham about 3 years ago

  • Related to Feature #1026: request for gen_vel to work with multiple temperature coupling groups at different temperatures added

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

Gerrit received a related patchset '3' for Issue #1893.
Uploader: David van der Spoel ()
Change-Id: gromacs~release-5-1~I8328b30a12689795c7af2d12dfc94db11b78a03a
Gerrit URL: https://gerrit.gromacs.org/5618

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