[gmx-users] BUG: Free energy calculation
sabine.reisser at kit.edu
Fri Mar 23 11:17:35 CET 2012
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:
and breaks up.
When running "mdrun -nt 1 " on only one thread, it works fine.
Is this a known bug?
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