<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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">I&#39;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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">starting mdrun &#39;Protein&#39;</span><span style="font-size: 12pt; font-family: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">Calling &#39;/home/li/programs/orca_x86_64_exe_r2360/orca /home/li/Test/test_gmx/qmmm/test/sp.inp &gt;&gt; /home/li/Test/test_gmx/qmmm/test/sp.out&#39;</span><span style="font-size: 12pt; font-family: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; 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: &#39;Times New Roman&#39;; background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-position: initial initial; background-repeat: initial initial; ">Yan</span></p>