hello everyone<div>I have the same question GEOMETRY wrong or EMAX_SPLINE too small! Has anyone know function of EMAX_SPLINE ? In this example <a href="https://www.cp2k.org/exercises:2016_uzh_cmest:first_simulation_run?s[]=spline">https://www.cp2k.org/exercises:2016_uzh_cmest:first_simulation_run?s[]=spline</a> ,Why set EMAX_SPLINE 10000?<div>EMAX_SPLINE 10000</div> </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年1月27日星期三 UTC+8 上午2:14:59&...@gmail.com> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div></div><div>Dear
<span>Aashish</span>,</div><div><br></div><div>The potential energy reported in the last MD step indicates that your system is blowing up:
POTENTIAL ENERGY[hartree] = 0.591818899590E+03 -0.982542787069E+03 <br></div><div>A positive potential energy is always a bad sign. Your initial configuration must be unstable. How did you perform the previous NVT and NPT?</div><div><br></div><div>Cheers,</div><div>Fabian<br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, 26 January 2021 at 18:42:06 UTC+1 <a href data-email-masked 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">I dont know why all the quantities calculated had been written as NaN, they must have some values. Seems like the biggest problem of all about your md simulation. Just followed the same tutorial and worked pretty fine with the same files they have provided. Have you used the same files on the tutorial ? <br><br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, January 25, 2021 at 3:31:17 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"><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 <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">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=zh-CN&q=https://www.cp2k.org/howto:biochem_qmmm&source=gmail&ust=1618668539547000&usg=AFQjCNFXZFUTKQY_s3MFdvP50o9Uqon4tA">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></blockquote></div></blockquote></div></blockquote></div>