Hi<div>Have you solved this problem?</div><div>I also meet that
CPASSERT failed<br><div>*******************************************************************************</div><div> * ___ *</div><div> * / \ *</div><div> * [ABORT] *</div><div> * \___/ CPASSERT failed *</div><div> * | *</div><div> * O/| *</div><div> * /| | *</div><div> * / \ qmmmx_update.F:193 *</div><div> *******************************************************************************</div></div><div><br></div><div>Best </div><div>Vaclav</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年3月4日星期四 UTC+8 上午7:22:49&...@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 style="word-wrap:break-word;line-break:after-white-space"><div dir="auto" style="word-wrap:break-word;line-break:after-white-space"><span style="color:rgba(0,0,0,0.87);font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:14px;font-variant-ligatures:normal;background-color:rgb(255,255,255)">adding the missing atoms seems to give another problem.</span><div style="color:rgba(0,0,0,0.87);font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:14px;font-variant-ligatures:normal;background-color:rgb(255,255,255)">The original simulation runs fine for a very long time. </div><div style="font-variant-ligatures:normal;background-color:rgb(255,255,255)"><font face="Roboto, RobotoDraft, Helvetica, Arial, sans-serif"><span style="color:rgba(0,0,0,0.87);font-size:14px">cp2k.psmp equil.inp > equil.out</span></font></div><div style="font-variant-ligatures:normal;background-color:rgb(255,255,255)"><font face="Roboto, RobotoDraft, Helvetica, Arial, sans-serif"><span style="color:rgba(0,0,0,0.87);font-size:14px">However, restart the simulation with the same file gives</span></font></div><div style="font-variant-ligatures:normal;background-color:rgb(255,255,255)"><span style="color:rgba(0,0,0,0.87);font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:14px">cp2k.psmp test.inp > test.out</span></div><div style="font-variant-ligatures:normal;background-color:rgb(255,255,255)"><span style="color:rgba(0,0,0,0.87);font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:14px"><br></span></div><div style="font-variant-ligatures:normal;background-color:rgb(255,255,255)"><font face="Roboto, RobotoDraft, Helvetica, Arial, sans-serif"><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"> Translating the system in order to center the QM fragment in the QM box.</span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"><br></span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"> *******************************************************************************</span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"> * ___ *</span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"> * / \ *</span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"> * [ABORT] *</span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"> * \___/ CPASSERT failed *</span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"> * | *</span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"> * O/| *</span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"> * /| | *</span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"> * / \ cp_ddapc_methods.F:652 *</span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"> *******************************************************************************</span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"><br></span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"><br></span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"> ===== Routine Calling Stack ===== </span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"><br></span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"> 9 ewald_ddapc_pot</span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"> 8 cp_ddapc_create</span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"> 7 cp_ddapc_init</span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"> 6 qs_env_update_s_mstruct</span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"> 5 qs_energies_init_hamiltonians</span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"> 4 qs_energies</span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"> 3 qs_forces</span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"> 2 qs_mol_dyn_low</span></div><div style="font-variant-ligatures:normal"><span style="color:rgba(0,0,0,0.87);font-size:14px"> 1 CP2K</span></div><div style="color:rgba(0,0,0,0.87);font-size:14px"><br></div><div style="color:rgba(0,0,0,0.87);font-size:14px"></div></font></div></div></div></blockquote></div>