[gmx-users] BUG: Free energy calculation

[Sabine Reisser]

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?


Cheers
Sabine