<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">Dear Gromacs developers:</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">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: </span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-weight: bold; font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">Back Off! I just backed up sp.log to ./#sp.log.1#</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-weight: bold; font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">Reading file sp.tpr, VERSION 4.5.5 (single precision)</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-weight: bold; font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">QM/MM calculation requested.</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-weight: bold; font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">there we go!</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-weight: bold; font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">Layer 0</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-weight: bold; font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">nr of QM atoms 9</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-weight: bold; font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">QMlevel: MP2/3-21G</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-weight: bold; font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">/home/user/orca_x86_64_exe_r2360/home/user/programs/orca_x86_64_exe_r2360...</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-weight: bold; font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">orca initialised...</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-weight: bold; font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">Back Off! I just backed up traj.trr to ./#traj.trr.1#</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-weight: bold; font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">Back Off! I just backed up ener.edr to ./#ener.edr.1#</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-weight: bold; font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">starting mdrun 'Protein'</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-weight: bold; font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">0 steps, 0.0 ps.</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-weight: bold; font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">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'</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-weight: bold; font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">Segmentation fault</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">Here is my sp.mdp</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">title = test</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">cpp =/lib/cpp</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">integrator = md</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">nsteps = 0</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">dt = 0.001</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">;constraints = none</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">emtol = 10.0</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">emstep = 0.01</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">nstcomm = 1</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">ns-type = simple</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">nstlist = 0</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">rlist = 0</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">rcoulomb = 0</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">rvdw = 0</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">tcoupl = no</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">pcoupl = no</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">gen-vel = no</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">nstxout = 1</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">nstlog = 1</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">nstenergy = 1</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">nstvout = 1</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">nstfout = 1</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">pbc = no</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">comm_mode = angular</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">; non-equilibrium md</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">freezegrps = System</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">freezedim = y y y</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">xtc_grps = System</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">energygrps = System</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">;qmmm calculation</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">QMMM = yes</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">QMMM-grps = QMatoms</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">QMMMscheme = normal</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">QMmethod = MP2</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">QMbasis = 3-21g</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">QMcharge = 0</span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">QMmult = 1</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">The *.ORCAINFO is:</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "> </span><span style="font-weight: bold; font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">! RKS b3lyp/g sv(p) tightscf</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">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.</span><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; "></span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">Thanks</span></p>
<p class="p0" style="margin-bottom:0pt; margin-top:0pt; text-autospace:ideograph-other; background:rgb(255,255,255); "><span style="font-size: 12pt; font-family: 'Times New Roman'; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">Yan</span></p>