Bug #1893
grompp fails to warn about .mdp values with the wrong type
Description
For example,
init_lambda_values = 0.35
is silently interpreted as 0.
Related issues
Associated revisions
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
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 over 4 years ago
Gerrit received a related patchset '1' for Issue #1893.
Uploader: Mark Abraham (mark.j.abraham@gmail.com)
Change-Id: I425798daa8ed3a391cde49ba4a2d3d352d682f8f
Gerrit URL: https://gerrit.gromacs.org/5588
#2 Updated by Gerrit Code Review Bot over 4 years ago
Gerrit received a related patchset '1' for Issue #1893.
Uploader: Mark Abraham (mark.j.abraham@gmail.com)
Change-Id: I652f383e5914a6475e1640ec8842b7b6cfc8f1d3
Gerrit URL: https://gerrit.gromacs.org/5590
#3 Updated by Mark Abraham over 4 years ago
- Status changed from New to Resolved
Applied in changeset d0071abfbebdc0a14c184707acf09737f4c4c832.
#4 Updated by Mark Abraham over 4 years ago
- Status changed from Resolved to Closed
#5 Updated by Gerrit Code Review Bot over 4 years ago
Gerrit received a related patchset '2' for Issue #1893.
Uploader: Mark Abraham (mark.j.abraham@gmail.com)
Change-Id: I8328b30a12689795c7af2d12dfc94db11b78a03a
Gerrit URL: https://gerrit.gromacs.org/5618
#6 Updated by Mark Abraham over 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 over 3 years ago
Gerrit received a related patchset '3' for Issue #1893.
Uploader: David van der Spoel (davidvanderspoel@gmail.com)
Change-Id: gromacs~release-5-1~I8328b30a12689795c7af2d12dfc94db11b78a03a
Gerrit URL: https://gerrit.gromacs.org/5618
Make sc-power an integer like it needs to be
This means it can pass the new check.
Refs #1893
Change-Id: I652f383e5914a6475e1640ec8842b7b6cfc8f1d3