[gmx-users] Gromacs Orca QMMM segfault

[Thilo Mast]

Okay, I've found the problem.
I think there is a problem between the communication of Gromacs v5.x and 
ORCA.
When I use Gromacs v4.6.7 it works ...


Am 23.06.2016 um 15:29 schrieb 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