[gmx-users] Gromacs-4.0.2: energy minimization error in parallel version

[Suman Chakrabarty]

Dear all,

I am trying to use mdrun_mpi for energy minimization over 2/4/8 nodes.
But in every case the run gets aborted with the following error:

-------------------------------------------------------
Program mdrun_mpi, VERSION 4.0.2
Source code file: minimize.c, line: 404

Software inconsistency error:
state mismatch in do_em_step
-------------------------------------------------------

What could be the reason behind this? As far as I remember I have not
faced this problem in 3.3.3 version. Not that I regularly use parallel
version for energy minimization, but it would be nice to be able to
sort out this problem. The PR or MD run goes fine in the same
settings.

The mdp file is:

title           = cg+steep energymin spce watbox
cpp             = /lib/cpp
define          = -DFLEXIBLE

integrator      = cg
nsteps          = 5000
nstcgsteep      = 1000
comm_mode       = linear
nstcomm         = 1

emtol           = 1.0
emstep          = 0.01

nstxout         = 100
nstvout         = 100
nstfout         = 100
nstlog          = 100
nstenergy       = 100
energygrps      = protein sol

nstlist         = 5
ns_type         = grid
pbc             = xyz
rlist           = 0.9

coulombtype     = PME
rcoulomb        = 0.9

vdwtype         = cut-off
rvdw            = 1.2

fourier_spacing = 0.12
pme_order       = 6
ewald_rtol      = 1e-6
optimize_fft    = yes

constraints     = none



Thanks,
Suman.