<div dir="ltr">Dear Users/Experts,<br><br>While running a QM/MM calculation for water molecules the output in the LagrangeMultiplier file is as follows<br><br>Shake  Lagrangian Multipliers:            24.425314277  -94.890187502    2.406631412   61.005724254<br>                                         -78.361868824   28.428915483   66.118473470  -30.425607216<br>                                          25.519130389  145.847761190  223.368208924  -92.946040717<br>                                         159.908841030   33.340424280  -31.070636815   11.309165895<br>                                         213.800221359  -63.757398799 -183.370302683 -118.382437816<br>                                           .                      .                        .                     .<br>                                           .                      .                        .                     . <br>                                           .                      .                        .                     .<br><br> Shake  Lagrangian Multipliers:                     NaN            NaN            NaN            NaN<br>                                                   NaN            NaN            NaN            NaN<br>                                                   NaN            NaN            NaN            NaN<br>                                                   NaN            NaN            NaN            NaN<br>                                                   NaN            NaN            NaN            NaN<br>                                                   NaN            NaN            NaN            NaN<br>                                                   NaN            NaN            NaN            NaN<br>                                                    .                      .                        .                     .<br>                                                    .                      .                        .                     . <br>                                                    .                      .                        .                     .<br>However in a MM (NVT) simulation it does not happen this way. There are numbers in place of NAN.<br><br>Can someone help me to understand this behavior in cp2k.<br><br>Regards,<br>Rahul<br></div>