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Bug #577

grompp Opt. Input

Added by R. Bryn about 9 years ago. Updated about 9 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Erik Lindahl
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

When running grompp with only a conf.gro and topol.top file;

grompp -c solvated.gro -p topol.top

the following error is produced:

-------------------------------------------------------
Program grompp, VERSION 4.5.1
Source code file: futil.c, line: 491

File input/output error:
grompp.mdp
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------

If one creates a text file with the following comment and no input parameters at all,

---- hack ----

grompp -f grompp.mdp -c solvated.gro -p topol.top

the error goes away and grompp continues as it should. To reproduce the error again the grompp.mdp file must be removed from the current directory as it is read automatically.

History

#1 Updated by Berk Hess about 9 years ago

I made the input mdp file non optional.
But note that the error is unaffected by this change.

Fix:
commit c372ff3754d88f60786c1a1458c27c0b3aafd1a6

Berk

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