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<pre class="western">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:
<b>Back Off! I just backed up sp.log to ./#sp.log.1#</b>
<b>Reading file sp.tpr, VERSION 4.5.5 (single precision)</b>
<b>QM/MM calculation requested.</b>
<b>there we go!</b>
<b>Layer 0</b>
<b>nr of QM atoms 9</b>
<b>QMlevel: MP2/3-21G</b>
<b>/home/user/orca_x86_64_exe_r2360/home/user/programs/orca_x86_64_exe_r2360...</b>
<b>orca initialised...</b>
<b>Back Off! I just backed up traj.trr to ./#traj.trr.1#</b>
<b>Back Off! I just backed up ener.edr to ./#ener.edr.1#</b>
<b>starting mdrun 'Protein'</b>
<b>0 steps, 0.0 ps.</b>
<b>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'</b>
<b>Segmentation fault</b>
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:
<b>! RKS b3lyp/g sv(p) tightscf</b>
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.</pre>