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

[Berk Hess]

Hi,

File a redmine and assign it to Michael Shirts.

Cheers,

Berk

On 12/12/2012 10:59 AM, Jochen Hub wrote:
> 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
>