[gmx-developers] 4.6 beta2: segfault in grompp (with pulling + free-energy)

[Jochen Hub]

Hi,

grompp gives a segfault with pulling and free-energy=yes.

The reason is that ir->fepvals->all_lambda[efptMASS] in readpull.c:302 
is NULL. See:

(gdb) p ir->fepvals->all_lambda[efptMASS]
$5 = (double *) 0x0

I use 4.6-beta2-dev-20121211-031485c. The error does not occur in 4.5.5.

Is the error obvious, or do you need a redmine?

Cheers,
Jochen

Here is the backtrace:

Program received signal EXC_BAD_ACCESS, Could not access memory.
Reason: KERN_INVALID_ADDRESS at address: 0x0000000000000000
0x0000000100028e67 in set_pull_init (ir=0x101801000, mtop=0x101505440, 
x=0x10cc81000, box=0x7fff5fbff3c8, oenv=0x101500b50, bStart=0) at 
/Users/jhub/src/gmx/gromacs/src/kernel/readpull.c:302
302	      lambda = 
ir->fepvals->all_lambda[efptMASS][ir->fepvals->init_fep_state];
(gdb) bt
#0  0x0000000100028e67 in set_pull_init (ir=0x101801000, 
mtop=0x101505440, x=0x10cc81000, box=0x7fff5fbff3c8, oenv=0x101500b50, 
bStart=0) at /Users/jhub/src/gmx/gromacs/src/kernel/readpull.c:302
#1  0x0000000100009957 in cmain (argc=1, argv=0x7fff5fbff778) at 
/Users/jhub/src/gmx/gromacs/src/kernel/grompp.c:1694
#2  0x0000000100009dde in main (argc=13, argv=0x7fff5fbff778) at 
/Users/jhub/src/gmx/gromacs/src/kernel/main.c:29

-- 
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Dr. Jochen Hub
Computational Molecular Biophysics Group
Institute for Microbiology and Genetics
Georg-August-University of Göttingen
Justus-von-Liebig-Weg 11, 37077 Göttingen, Germany.
Phone: +49-551-39-14189
http://cmb.bio.uni-goettingen.de/
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