<div>Dear sir</div><div><br></div><div>I have run the complete system in the cp2k. <span><span><span><span>previously</span></span></span></span> it was in NAMD.</div><div>I have perform Minimisation, NVT, NPT and then NVT(QM/MM) dynamics . In the dynamics i am getting the following error message.</div><div>I am also attaching the input file.</div><div><br></div><div>Please help me to overcome this issue. <br></div><div><br></div> *******************************************************************************<br> ENSEMBLE TYPE = NVT<br> STEP NUMBER = 59<br> TIME [fs] = 29.500000<br> CONSERVED QUANTITY [hartree] = NaN<br><br> INSTANTANEOUS AVERAGES<br> CPU TIME [s] = 43.02 27.26<br> ENERGY DRIFT PER ATOM [K] = NaN NaN<br> POTENTIAL ENERGY[hartree] = 0.591818899590E+03 -0.982542787069E+03<br> TOTAL KINETIC ENERGY[hartree]= NaN NaN<br> QM KINETIC ENERGY[hartree] = NaN NaN<br> TOTAL TEMPERATURE[K] = NaN NaN<br> QM TEMPERATURE[K] = NaN NaN<br> PRESSURE [bar] = NaN NaN<br> *******************************************************************************<br><br><br> Translating the system in order to center the QM fragment in the QM box.<br>ip, j, pos, lat_pos 1 1 NaN NaN NaN NaN<br><br> *******************************************************************************<br> * ___ *<br> * / \ *<br> * [ABORT] *<br> * \___/ QM/MM QM atoms must be fully contained in the same image of the QM *<br> * | box - No wrapping of coordinates is allowed! *<br> * O/| *<br> * /| | *<br> * / \ qmmm_force.F:141 *<br> *******************************************************************************<br><br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, January 22, 2021 at 11:27:21 PM UTC+5:45 mert...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Looks pretty straight forward standard input file.<br>Please check the temperatures first. Did you give enough time to equilibrate before the QMMM MD run ? <br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, January 22, 2021 at 6:10:51 PM UTC+3 Aashish Bhatt wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Please find the attached input file.<div><br></div><div>Best Regards</div><div><br></div><div>Aashish<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, January 22, 2021 at 8:07:32 PM UTC+5:30 <a rel="nofollow">mert...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">You might need to check the last few steps of your simulation's output file and look at the QM Temperatures and overall Temperatures. <br>If you provide your input file that would also be helpful.<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, January 22, 2021 at 4:57:34 PM UTC+3 Aashish Bhatt wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Sir/Ma'am<div><br></div><div>I am trying to run QM/MM simulation but I am getting the following error.</div><div><br></div><div><div> Translating the system in order to center the QM fragment in the QM box.</div><div> WARNING| Particles: 1800 1773 at distance [au]: 3.06397331 less than: 3.06774235; increase EMAX_SPLINE.</div><div> WARNING| Particles: 1800 1774 at distance [au]: 2.74324487 less than: 2.99334167; increase EMAX_SPLINE.</div><div><br></div><div> *******************************************************************************</div><div> * ___ *</div><div> * / \ *</div><div> * [ABORT] *</div><div> * \___/ GEOMETRY wrong or EMAX_SPLINE too small! *</div><div> * | *</div><div> * O/| *</div><div> * /| | *</div><div> * / \ fist_neighbor_lists.F:607 *</div><div> *******************************************************************************</div><div><br></div><div><br></div><div> ===== Routine Calling Stack =====</div><div><br></div><div> 7 build_neighbor_lists</div><div> 6 build_fist_neighbor_lists</div><div> 5 list_control</div><div> 4 fist_calc_energy_force</div><div> 3 velocity_verlet</div><div> 2 qs_mol_dyn_low</div><div> 1 CP2K</div></div><div><br></div><div>although I have checked the previous mail regarding this error. I am using the amber force field parameters. I already change the LJ parameter for the water (H1 and H2) molecule and Ser, Thr, Tyr alcoholic(OH) hydrogen atom but I am getting the same error again.</div><div>I am following the link.</div><div><a href="https://www.cp2k.org/howto:biochem_qmmm" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.cp2k.org/howto:biochem_qmmm&source=gmail&ust=1611658098360000&usg=AFQjCNEmsOlQyrsgCgt50aZHmWNtfe3Y6w">https://www.cp2k.org/howto:biochem_qmmm</a><br></div><div><br></div><div>Kindly help me or I miss something</div><div><br></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div>