[gmx-users] Gromacs Orca QMMM segfault

[Thilo Mast]

Hi GMX users,

I'm trying to run a QM/MM simulation with Gromacs v5.0 and ORCA v3.0.1.
The energy minimization of my system works! However, when I try to start 
the MD simulation with mdrun_d -nt 1 -deffnm nvt I get the following error:

Layer 0
nr of QM atoms 51
QMlevel: RHF/3-21G*

Setting ORCA path to: /usr/local/run/orca-3.0.1...
ORCA initialised...

10000 steps,      5.0 ps.
Segmentation fault

I've set the environment variables $GMX_QM_ORCA_BASENAME to "nvt" and 
$GMX_ORCA_PATH to the path where the ORCA executable is located.

My nvt.ORCAINFO has the following structure:
! B3LYP D3BJ def2-SVP

%method
  Grid        2
  FinalGrid   4
end

My nvt.mdp has the following structure:
integrator      = md
nsteps          = 10000
dt              = 0.0005
; Output control
nstxout         = 100
nstvout         = 100
nstxout-compressed = 0
nstenergy       = 100
nstlog          = 100
; Bond parameters
continuation            = no
constraint_algorithm    = lincs
constraints             = h-bonds
; Neighborsearching
cutoff-scheme       = group
ns_type             = grid
nstlist             = 10
rlist            = 1.2
rcoulomb            = 1.2
rvdw                = 1.2
; Electrostatics
coulombtype         = PME
; Temperature coupling is on
tcoupl          = V-rescale
nsttcouple    = 1
tc-grps         = System
tau_t           = 0.1
ref_t           = 300
; Pressure coupling is off
pcoupl          = no
; Periodic boundary conditions
pbc             = xyz
; Dispersion correction
DispCorr        = no
; Velocity generation
gen_vel         = yes
gen_temp        = 300
gen_seed        = -1
; OPTIONS FOR QMMM calculations
QMMM                     = yes
QMMM-grps                = QM
QMmethod                 = RHF        ; is ignored
QMMMscheme               = normal
QMbasis                  = 3-21G*    ; is ignored
QMcharge                 = -1
QMmult                   = 1

Can anyone please help me?

Best
Thilo

-- 


      M. Sc. Thilo Mast
      Karlsruhe Institute of Technology (KIT)
      Institute of Physical Chemistry - Theoretical Chemical Biology
      Building 30.25
      Kaiserstr. 12
      76131 Karlsruhe

      Mail: thilo.mast at kit.edu <mailto:thilo.mast at kit.edu>
      Phone: +49 (0) 721 / 608-43572