[gmx-users] gromacs/orca--qmmm

[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?  Any help would be highly
appreciated.
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