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Bug #379

g_rdf hangs with -xy option and a provided topology file

Added by Erik Brandt almost 10 years ago. Updated almost 10 years ago.

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

In Gromacs 4.0.X, the g_rdf program hangs at the first frame consuming 100% when the -xy option is given at the same time as a topology file is provided. If no topology file is provided, the program works.

The 3.3.3 version of g_rdf does not have this problem, neither does the 4.0.X version of the g_rdf program when run on an "old" topology+trajectory from the 3.3.3 version of Gromacs. The hang only manifests itself when using the 4.0.X g_rdf on a 4.0.X topology and trajectory AND specifying the -xy flag.

Command line to reproduce the hang:

g_rdf -s 4.0.X.tpr -f 4.0.X.xtc -xy

The g_rdf program hangs on the pbc_dx call on line 417 in gmx_rdf.c:
416: if (bPBC)
417: pbc_dx(&pbc,xi,x[jx],dx); // The program hangs here.
418: else
419: rvec_sub(xi,x[jx],dx);

History

#1 Updated by Berk Hess almost 10 years ago

I fixed this in the git master and 4.0-release branches.

Berk

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