[gmx-users] BUG: Free energy calculation

[Mark Abraham]

On 23/03/2012 9:17 PM, Sabine Reisser wrote:
> Dear gromacs users/developers,
>
> when trying to couple in a peptide into a membrane with:
>
> ; Define position restraints for peptide
> define          = -DPOSRES
>
> ; couple in peptide
> free_energy     = yes
> init_lambda     = 0.05
> sc_alpha        = 0.7
> sc_power        = 1
> couple-moltype  = Protein
> couple-lambda0  = none
> couple-lambda1  = vdw-q
>
>
> grompp works fine, but mdrun (2 threads) gives me
>
> Making 1D domain decomposition 1 x 1 x 2
> *** glibc detected *** mdrun: realloc(): invalid next size: 
> 0x00007f0f30305810 ***
>
> and breaks up.
>
>
> When running "mdrun -nt 1 " on only one thread, it works fine.
>
> Is this a known bug?

First, is it likely not to be a problem with your setup... is your 
system stable in parallel without FE code? Without position restraints? 
What does your .log file say? What GROMACS version is it?

Mark