[gmx-users] qm/mm(orca/gromacs)

[li yan]

Dear Gromacs developers:

I'm trying to run a QM-MM single point energy calculation on a
structure (a small molecule with 50 water molecules with no pbc, no
cutoff). I use orca for QM part amd gromacs for MM part. But when I
run mdrun -nt 1 -s sp.tpr -c sp.gro -g sp.log, the ORCA run quickly
and terminate naormally, but after that mdrun run stops with a
segmentation fault. Here is the error information:

Back Off! I just backed up sp.log to ./#sp.log.1#

Reading file sp.tpr, VERSION 4.5.5 (single precision)

QM/MM calculation requested.

there we go!

Layer 0

nr of QM atoms 9

QMlevel: MP2/3-21G

/home/user/orca_x86_64_exe_r2360/home/user/programs/orca_x86_64_exe_r2360...

orca initialised...

Back Off! I just backed up traj.trr to ./#traj.trr.1#

Back Off! I just backed up ener.edr to ./#ener.edr.1#

starting mdrun 'Protein'

0 steps,      0.0 ps.

Calling '/home/li/programs/orca_x86_64_exe_r2360/orca
/home/li/Test/test_gmx/qmmm/test/sp.inp >>
/home/li/Test/test_gmx/qmmm/test/sp.out'

Segmentation fault

Here is my sp.mdp

title                    = test

cpp                      =/lib/cpp

integrator               = md

nsteps                   = 0

dt                       = 0.001

;constraints             = none

emtol                    = 10.0

emstep                   = 0.01

nstcomm                  = 1

ns-type                  = simple

nstlist                  = 0

rlist                    = 0

rcoulomb                 = 0

rvdw                     = 0

tcoupl                   = no

pcoupl                   = no

gen-vel                  = no

nstxout                  = 1

nstlog                   = 1

nstenergy                = 1

nstvout                  = 1

nstfout                  = 1

pbc                      = no

comm_mode                = angular

; non-equilibrium md

freezegrps               = System

freezedim                = y y y

xtc_grps                 = System

energygrps               = System

;qmmm calculation

QMMM                     = yes

QMMM-grps                = QMatoms

QMMMscheme               = normal

QMmethod                 = MP2

QMbasis                  = 3-21g

QMcharge                 = 0

QMmult                   = 1

The *.ORCAINFO is:

 ! RKS b3lyp/g sv(p) tightscf

And I also tried QMMMsheme=ONIOM, but I get the segmentation fault
too. Am I missing something in all of this?
 or the orca/gromcas can not be used  to non periodic system?
 Any help would be highly appreciated.

Thanks

Yan
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