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Bug #1071

segfault in grompp with pulling and free-energy (if foreign_lambda empty)

Added by Jochen Hub about 5 years ago. Updated almost 5 years ago.

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

With pulling and free_energy=yes, grompp gives as segfault if mdp option

foreign_lambda

is empty. If

foreign_lambda = 0 (for example),

no error occurs. Because foreign_lambda is empty by default, this error is likely to occur.

error.tar.bz2 (2.54 MB) error.tar.bz2 Jochen Hub, 12/12/2012 09:50 PM

Associated revisions

Revision 99faecfa (diff)
Added by Michael Shirts almost 5 years ago

Fixes redmine issue #1071

Fixes issue where pull code can crash grompp if foreign lambda
is not defined in the mdp. Some simplification of code path for
initialization of lambda as a side product.

Change-Id: I6c6a0c1591cc332efddb769f3552c0379e7dc708

Revision 60790b19
Added by Christoph Junghans almost 5 years ago

Merge "Fixes redmine issue #1071" into release-4-6

History

#1 Updated by Jochen Hub about 5 years ago

Please use

grompp -p topol000 -n index000 -c umb_start000.pdb -f lambda

With

foreign_lambda = 0

the segfault disappears.

#3 Updated by Erik Lindahl almost 5 years ago

  • Status changed from New to Closed

Merged into git 11 days ago. Jochen: Please reopen if it is not working.

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