[gmx-users] BUG: Free energy calculation
Mark.Abraham at anu.edu.au
Fri Mar 23 11:52:15 CET 2012
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?
More information about the gromacs.org_gmx-users