Bug #1702
Segmentation fault g_covar
Description
When I perform a g_covar on a bundle of PDBs, a get a segmentation fault. However, the same command, executed with g_covar of gromacs 4.6.5 works perfectly.
The command line is:
g_covar -f NMR.xtc -s p5c5NEWfit_1.pdb -n -o -v
where NMR.xtc is the bundle of PDBs generated with trjcat:
trjcat -f p5c5NEWfit_?.pdb p5c5NEWfit_??.pdb -o NMR.xtc -settime
History
#1 Updated by Peter Kasson over 4 years ago
- Status changed from New to Blocked, need info
Trying to reproduce on master:
empty -n and -o arguments will produce an error. Running with:
gmx covar -f NMR.xtc -s p5c5NEWfit_1.pdb -v
Cannot reproduce if I select Protein for lsq fit and for covariance analysis. Program completes successfully.
Can also run successfully on v5.0.2, although the eigenvalue output differs substantially.
At this point, I cannot reproduce the reported error. Can you provide more info?
#2 Updated by Peter Kasson over 4 years ago
- Assignee set to Peter Kasson
#3 Updated by Berk Hess over 4 years ago
Is this the same issue as #1733 (with number of 3*atoms in the analysis group < #frames), which was fixed for 5.0.5?
#4 Updated by Berk Hess over 4 years ago
- Status changed from Blocked, need info to Closed
Duplicate of #1733, fixed in 5.0.5.
#5 Updated by Mark Abraham over 3 years ago
- Target version changed from 5.x to 5.0.5